Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * HE1 TRP 72 + HE1 TRP 72 OK 98 98 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H ALA 116 + H ALA 116 OK 100 100 - 100 * H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H ARG 123 + H ARG 123 OK 100 100 - 100 * H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H VAL 104 + H VAL 104 OK 100 100 - 100 * H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 * H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLN 101 OK 100 100 - 100 * H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + H GLU 54 OK 100 100 - 100 * H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 * H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.9-4.1 1789=86, 2.1/1928=72...(17) QD2 LEU 73 - H LEU 373 far 0 100 0 - 8.6-10.0 Violated in 20 structures by 0.27 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 3 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 - 6.1-6.5 HA GLU 81 - H GLU 367 far 0 76 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: * HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.8 2.9=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.8-9.4 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 = 0.86: * H ARG 44 + H ALA 43 OK 86 92 100 94 2.4-2.8 1655/697=54, 123=49...(10) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.93: * H LEU 45 + H ARG 44 OK 93 93 100 100 2.6-2.7 124=91, 4.6/710=40...(13) Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 98 99 100 99 2.4-2.8 121=91, 3.1/1655=53...(10) H ALA 42 + H ARG 44 OK 86 97 100 89 3.8-4.1 579=50, 3.6/128=42...(7) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.6-2.7 122=78, 715/4.6=37...(13) 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 2.5-2.7 126=98, 665/685=52...(14) 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 = 1.00: H LEU 45 + H ARG 46 OK 100 100 100 100 2.5-2.7 125=86, 685/665=48...(14) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.87: * H ARG 44 + H ARG 46 OK 87 92 100 95 3.8-4.4 3.0/663=58, 4.7/126=55...(9) 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 = 0.89: * HA GLU 41 + H ARG 44 OK 89 99 100 90 3.4-3.8 130/124=44, 3.6/579=42...(6) HA ALA 95 - H GLU 354 far 0 53 0 - 8.5-9.4 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 4.0-4.9 160/121=69 Violated in 14 structures by 0.09 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.63: * HA GLU 41 + H LEU 45 OK 63 100 100 63 4.0-4.7 160/124=63 Violated in 13 structures by 0.06 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 4.1-4.2 4.5=84, 2.7/674=76...(8) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.6-2.8 136=91, 4.6/674=39...(8) H ARG 74 - H PHE 47 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: * HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.8 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 = 0.95: * 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 74 80 100 92 4.1-4.5 3.6/121=56, 3.0/579=54...(8) HA LEU 96 - H GLU 354 far 0 95 0 - 5.9-7.1 HA LEU 68 - H ARG 44 far 0 72 0 - 7.1-7.9 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.4-7.9 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 2.2-2.5 138=96, 4.6/747=37...(4) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H ARG 48 OK 100 100 100 100 2.6-2.8 132=99, 674/4.6=41...(8) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 3.3-3.8 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 = 0.89: H ARG 48 + H CYS 49 OK 89 100 100 89 2.2-2.5 135=77, 747/4.6=31...(4) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.5 141=100, 3.0/756=34...(9) Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 143=94, 796/3.0=83...(7) Violated in 20 structures by 0.39 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.1-2.5 139=98, 756/3.0=34...(9) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 50 + H HIS 51 OK 97 97 100 100 3.0-3.7 75=92, 81/796=71...(8) HD2 HIS 51 + H HIS 51 OK 96 100 100 96 2.6-4.8 320=71, 4.0/784=50...(4) QE PHE 92 - H HIS 351 far 0 92 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 50 + H HIS 51 OK 100 100 100 100 4.5-4.6 140=100, 3.0/796=84...(7) HE22 GLN 64 - H HIS 51 far 0 78 0 - 6.9-11.8 QD PHE 92 - H HIS 351 far 0 71 0 - 8.3-8.8 Violated in 20 structures by 0.31 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 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 4.2-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.92: * QD TYR 52 + H TYR 52 OK 92 92 100 100 3.8-4.2 2.3/791=87, 62=81...(8) Violated in 1 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 = 0.99: * QD TYR 52 + H GLU 53 OK 99 99 100 100 2.1-3.1 41/2073=83, 4.8=75...(11) 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 = 0.91: HA HIS 51 + H TYR 52 OK 91 100 100 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): 2 out of 3 assignments used, quality = 0.97: * QD PHE 50 + H TYR 52 OK 91 92 100 99 3.5-4.6 278/1727=74, 75/4.6=55...(8) QE PHE 92 + H TYR 352 OK 62 97 78 82 6.1-6.5 160/1727=62, 109/6.5=34 HD2 HIS 51 - H TYR 52 far 17 100 18 - 5.0-6.4 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 2.4-2.8 154=96, 1707/3.0=64...(8) 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 2.4-2.8 153=100, 3.0/1707=65...(8) 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 95 100 100 95 3.5-3.6 3.6=61, 2.1/1707=50...(8) HB THR 56 + H THR 56 OK 94 97 100 97 2.2-2.4 110/3.0=57, 4.0=45...(11) * HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 3.0=100 * HA GLU 53 + H ALA 55 OK 49 60 100 82 3.2-3.7 3.0/810=33, 3905=30...(7) HB THR 56 - H ALA 55 poor 16 63 25 - 4.4-5.0 HA THR 56 - H ALA 55 far 0 98 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: * HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.9-2.9 2.9=100 HA PRO 126 - H GLY 357 far 0 100 0 - 9.3-17.8 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 = 1.00: H GLU 54 + H GLY 57 OK 97 100 100 97 4.7-4.8 2.9/2185=63, 4.6/825=49...(9) * H GLU 53 + H GLY 57 OK 85 98 100 86 4.7-5.2 4.5/823=46, 2120/4.7=29...(7) 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 = 0.70: * HA GLU 41 + H ARG 44 OK 70 79 100 89 3.4-3.8 3.6/579=44, 130/124=40...(6) HA ALA 95 - H GLU 354 far 0 76 0 - 8.5-9.4 Violated in 3 structures by 0.01 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 62 + H GLN 59 OK 97 97 100 100 4.8-5.1 877/3.0=82, 173/162=69...(15) H GLN 64 - H GLN 59 far 0 100 0 - 8.5-8.8 Violated in 20 structures by 0.23 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.96: * H ALA 61 + H GLN 59 OK 96 98 100 98 4.0-4.4 172/4.6=53, 872/3.6=51...(10) H ARG 123 - H GLN 359 far 0 99 0 - 8.9-10.3 Violated in 4 structures by 0.02 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 59 + H GLN 59 OK 98 98 100 100 2.8-3.9 829/835=77, 1.7/164=77...(14) H GLY 57 + H GLN 59 OK 80 97 85 97 6.0-6.1 2.9/170=66, 4.8/832=53...(5) HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.9-8.6 H LEU 122 - H GLN 359 far 0 87 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.1-4.7 3.5/835=78, 4.0/837=77...(18) QD PHE 92 - H GLN 359 far 0 99 0 - 6.9-7.2 H LEU 96 - H GLN 359 far 0 97 0 - 9.9-11.4 Violated in 1 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 59 + HE21 GLN 59 OK 100 100 100 100 2.8-3.9 835/829=70, 164/1.7=66...(13) H ALA 116 + HE21 GLN 359 OK 95 97 100 98 4.6-5.5 3.0/850=72, ~856=46...(10) H GLY 127 - HE21 GLN 359 far 0 100 0 - 8.6-17.8 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 359 far 0 71 0 - 7.0-11.7 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.5-10.7 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 4 assignments used, quality = 1.00: * H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.1-4.7 164=82, 835/3.5=72...(18) H ALA 116 + HE22 GLN 359 OK 94 97 98 99 4.4-5.7 3.0/856=74, ~850=51...(13) H GLY 127 - HE22 GLN 359 far 0 100 0 - 8.9-18.5 H LEU 89 - HE22 GLN 359 far 0 95 0 - 9.9-13.7 Violated in 1 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.85: * HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 5.9-7.7 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 3.6-3.6 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 2 assignments used, quality = 0.90: * HA3 GLY 57 + H GLN 59 OK 90 92 100 98 3.7-3.9 3.7/832=66, 3.7/834=62...(5) HA PRO 126 - H GLN 359 far 0 100 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.95: * H LEU 62 + H GLU 60 OK 95 95 100 100 4.1-4.4 175=93, 177/172=76...(14) H GLN 64 - H GLU 60 far 0 78 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.6-2.8 174=87, 2252/862=36...(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 2 assignments used, quality = 1.00: * H LEU 62 + H ALA 61 OK 100 100 100 100 2.5-2.8 177=100, 882/892=54...(14) H GLN 64 - H ALA 61 far 0 100 0 - 5.0-5.3 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 2.6-2.8 172=99, 1671/892=39...(11) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: * H GLU 60 + H LEU 62 OK 98 98 100 100 4.1-4.4 171=77, 172/177=72...(14) Violated in 20 structures by 0.11 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: * H ALA 63 + H LEU 62 OK 99 100 100 99 2.5-2.7 179=51, 178/177=45...(16) H THR 56 - H LEU 62 far 0 92 0 - 9.2-9.7 H ALA 117 - H LEU 362 far 0 60 0 - 9.5-10.3 H HIS 51 - H LEU 62 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.5-2.8 173=84, 892/882=49...(14) Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.82: H ALA 61 + H ALA 63 OK 82 99 100 84 4.0-4.2 177/176=51, 3.5/389=42...(5) Violated in 20 structures by 0.82 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 99 100 100 99 2.5-2.7 176=72, 177/178=35...(16) H GLN 64 + H ALA 63 OK 93 99 100 93 2.7-2.8 180=69, 911/900=43...(12) 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 = 0.93: H ALA 63 + H GLN 64 OK 93 99 100 94 2.7-2.8 900/911=54, 179=48...(12) H HIS 51 - H GLN 64 far 0 97 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.91: H LEU 65 + H GLN 64 OK 81 83 100 98 2.3-2.5 201=40, 2348/910=39...(17) H ARG 66 + H GLN 64 OK 51 65 100 79 4.2-4.4 208=29, 2319/3.6=28...(11) Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 9.7-11.5 H PHE 50 - HE21 GLN 64 far 0 68 0 - 9.9-12.2 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 5 97 5 - 5.0-7.5 HA THR 56 - HE22 GLN 64 far 0 65 0 - 6.7-8.4 Violated in 20 structures by 2.44 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.61: * HA ALA 61 + HE21 GLN 64 OK 61 63 100 98 1.9-4.3 2349/3.4=61, 2329/912=54...(9) HB THR 56 - HE21 GLN 64 far 0 100 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 92 + H LEU 362 OK 95 96 100 100 5.3-5.7 2.2/187=71, 1852/2.9=60...(11) HE22 GLN 59 + H LEU 62 OK 25 90 28 99 5.8-7.8 3.5/880=60, 867/877=50...(8) H LEU 96 - H LEU 362 far 0 100 0 - 8.9-10.4 Violated in 20 structures by 0.80 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H LEU 362 OK 98 99 100 100 5.2-5.7 158/3.7=75, 2.2/186=60...(12) Violated in 20 structures by 0.87 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.7-3.8 907/3.4=77, 908/3.4=76...(18) H LEU 62 + HE21 GLN 64 OK 87 97 98 92 4.4-6.0 3.6/185=60, 879/3.4=46...(8) Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: * HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 7.0-8.4 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 7.7-12.3 Violated in 20 structures by 6.78 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 poor 15 57 70 38 4.3-6.7 1582/282=26, 2.1/1654=16 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 8.9-11.0 Violated in 20 structures by 1.25 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.6-2.7 225=99, 2341/275=48...(9) QE PHE 47 - H GLN 71 far 0 87 0 - 7.2-7.6 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 99 2.6-2.7 198=84, 8323/8321=43...(10) H LEU 65 - H ARG 70 far 0 63 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.99: H GLU 67 + H ARG 70 OK 94 99 100 94 4.6-4.8 3.0/196=65, 2601/2599=37...(9) QE PHE 47 + H ARG 70 OK 81 95 88 98 5.4-5.8 2.2/97=63, 91/194=51...(9) HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.1-8.4 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 9.2-9.5 Violated in 20 structures by 0.21 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.90: * HA GLU 67 + H ARG 70 OK 90 97 100 92 3.4-3.6 2481/4.6=38...(8) Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 70 + H ARG 70 OK 99 99 100 100 2.8-2.8 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 = 0.94: * H ARG 70 + H CYS 69 OK 94 95 100 99 2.6-2.7 194=90, 8321/8323=41...(11) H LEU 73 - H CYS 69 far 0 89 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: * QE PHE 47 + H CYS 69 OK 94 95 100 100 3.2-3.8 91=70, 2.2/200=60...(15) H GLU 67 + H CYS 69 OK 86 99 100 86 4.3-4.4 217/959=50, 3.5/8158=25...(8) HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.9-8.1 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: * QD PHE 47 + H CYS 69 OK 90 90 100 100 2.6-2.8 2.2/91=72, 96=54...(13) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 64 + H LEU 65 OK 99 100 100 99 2.3-2.5 181=51, 910/2348=46...(17) H LEU 62 + H LEU 65 OK 87 93 100 93 4.6-4.7 3.6/207=30, 176/202=30...(13) 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 93 100 100 3.8-4.0 3.0/934=71, 180/4.6=59...(10) H HIS 51 - H LEU 65 far 0 89 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.97: * HA LEU 62 + H LEU 65 OK 91 92 100 99 3.0-3.4 2368/936=48, 3.6/202=44...(13) HA ARG 66 + H LEU 65 OK 72 100 100 72 5.2-5.4 2355/933=22, 2356/930=21...(7) Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.5 3.6=100 HA ALA 63 + H LEU 65 OK 91 97 100 94 4.2-4.4 2.1/934=67, 2.9/202=50...(5) HA TYR 52 - H LEU 65 far 0 97 0 - 7.6-8.5 HA PHE 50 - H LEU 65 far 0 60 0 - 7.8-8.4 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 365 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.90: * HA ALA 61 + H LEU 65 OK 90 90 100 100 4.0-4.8 3665=80, 2332/2348=70...(8) Violated in 9 structures by 0.04 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.95: H GLN 64 + H ARG 66 OK 95 100 100 95 4.2-4.4 3.6/2319=55, 181/4.6=33...(11) H LEU 62 - H ARG 66 far 14 93 15 - 5.7-6.2 Violated in 3 structures by 0.01 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 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=53...(12) QE PHE 47 + H ARG 66 OK 73 83 100 88 4.1-4.8 315/943=26, 316/3162=26...(11) 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 = 0.95: * H ARG 66 + H GLU 67 OK 95 99 100 96 2.7-2.8 209=57, 941/952=54...(12) 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 3 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 3.5-4.0 2368/946=26, 4.0/948=25...(15) HD3 PRO 112 - H ARG 366 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: * HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 59 - H ARG 66 far 0 73 0 - 8.2-8.8 HA GLN 82 - H ARG 366 far 0 81 0 - 8.7-10.1 HA LEU 89 - H ARG 366 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.98: * HA ALA 63 + H ARG 66 OK 94 100 100 94 3.8-4.0 2319=66, 3.6/208=41...(8) HA GLN 64 + H ARG 66 OK 67 90 100 74 4.4-4.7 2.9/208=47, 214/210=27...(6) HA TYR 52 - H ARG 66 far 0 100 0 - 9.9-10.8 Violated in 12 structures by 0.02 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 2 assignments used, quality = 0.95: * HA GLN 64 + H GLU 67 OK 83 99 100 84 3.4-3.6 2454/950=38...(8) HA ALA 63 + H GLU 67 OK 70 97 100 72 4.7-5.1 2319/210=42, 2422/949=19...(7) Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: * HA GLU 67 + H GLU 67 OK 89 89 100 100 2.9-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 9.2-9.6 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 1 assignment used, quality = 0.82: H LEU 68 + H GLU 67 OK 82 85 100 96 2.3-2.4 963=63, 4.0/951=45...(10) 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 369 far 0 73 0 - 9.4-9.9 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 2.8-2.8 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 6.2-7.5 HA ARG 46 - H GLN 71 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.88: HA GLU 67 + H GLN 71 OK 88 89 100 99 4.1-4.7 2481=79, 2.5/2253=67...(7) Violated in 15 structures by 0.14 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 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.96: H ARG 70 + H GLN 71 OK 89 95 100 95 2.7-2.8 3.4/276=49, 4.6=42...(10) H LEU 73 + H GLN 71 OK 65 89 100 73 4.1-4.5 315/225=42, 319/3.5=30...(5) H GLU 41 - H GLN 71 far 0 96 0 - 9.5-10.5 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 2.4-2.4 224=100, 3453/3.4=57...(11) H ARG 103 - H GLU 99 far 0 98 0 - 5.8-6.1 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 2.4-2.4 223=74, 3.4/3453=47...(10) H GLU 99 - H ARG 103 far 0 99 0 - 5.8-6.1 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 1 assignment used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.6-2.7 193=94, 275/2341=46...(9) Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 3 out of 6 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 89 93 100 95 2.0-2.3 315=66, 750/228=28...(14) H VAL 104 + H ARG 103 OK 85 88 100 97 2.6-2.7 486=70, 3569/3568=28...(18) H ARG 70 + H TRP 72 OK 50 90 100 55 3.9-4.0 3.6/247=28, 4.6/225=24...(4) H VAL 104 - H ILE 100 far 0 83 0 - 6.0-6.4 H GLU 41 - H TRP 72 far 0 92 0 - 7.7-8.5 H ARG 124 - H ILE 100 far 0 60 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: * HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.2-2.3 1.8/229=74, 2640=68...(12) HD3 ARG 78 - H TRP 72 far 0 100 0 - 6.8-12.5 QB TYR 52 - H ILE 400 far 0 75 0 - 7.4-8.9 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.5-11.3 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 97 3.3-3.5 1.8/228=69, 2645=58...(8) QD ARG 123 - H ILE 100 far 0 90 0 - 6.6-8.7 QD ARG 123 - H ARG 103 far 0 94 0 - 9.2-11.3 Violated in 14 structures by 0.05 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 5 assignments used, quality = 0.99: H ALA 102 + H ARG 103 OK 90 98 100 92 2.5-2.7 3.0/242=50, 458=41...(15) H ALA 102 + H ILE 100 OK 87 96 100 91 3.8-4.2 458=40, 1213/3532=24...(14) H GLY 106 - H ARG 103 far 0 99 0 - 4.7-5.2 H GLY 106 - H ILE 100 far 0 97 0 - 9.5-9.9 H LEU 84 - H TRP 372 far 0 63 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 2 out of 5 assignments used, quality = 0.98: H GLN 101 + H ILE 100 OK 91 95 100 96 2.5-2.5 454=44, 3494/3495=26...(19) H GLN 101 + H ARG 103 OK 80 92 100 87 3.9-4.1 454=40, 1793/242=28...(14) H LEU 68 - H TRP 72 far 0 90 0 - 6.7-7.0 H GLY 127 - H ILE 100 far 0 83 0 - 7.3-19.1 H GLY 127 - H ARG 103 far 0 79 0 - 8.3-19.5 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 6 out of 18 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 3.7-3.8 2.1/3495=44, 4.1=37...(27) * QD1 ILE 100 + H ILE 100 OK 96 97 100 99 3.2-3.5 2.1/233=48, 3488=41...(22) QG2 ILE 100 + H ARG 103 OK 77 96 100 80 4.0-4.4 1674=20, 3.2/238=19...(15) QQG VAL 104 + H ARG 103 OK 76 81 100 93 3.4-3.5 3.3/486=39, 3578/2.9=28...(19) QD1 LEU 122 + H ILE 100 OK 47 78 100 60 3.9-4.3 4005/3.0=27...(10) QD1 LEU 122 + H ARG 103 OK 47 75 100 63 3.6-4.3 4007/3560=18...(10) HB3 LEU 96 - H ILE 100 poor 20 60 33 - 4.4-4.6 QD2 LEU 122 - H ARG 103 far 0 73 0 - 5.1-6.0 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.5-5.8 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.0-6.4 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.0-8.3 QD2 LEU 122 - H ILE 100 far 0 76 0 - 6.2-6.8 QG2 VAL 77 - H TRP 72 far 0 89 0 - 6.3-8.7 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.3-6.5 QG1 VAL 77 - H TRP 72 far 0 83 0 - 7.0-8.3 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.1-8.4 QG1 VAL 88 - H TRP 372 far 0 77 0 - 9.5-10.2 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 2.2-2.6 3490=70, 1.8/3492=62...(19) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.8-6.0 HG3 LYS 80 - H TRP 372 far 0 89 0 - 8.2-10.7 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 = 0.99: QD1 LEU 96 + H ILE 100 OK 89 92 98 100 5.4-5.6 1609/4.1=69, 2.1/284=65...(13) QD1 LEU 96 + H ARG 103 OK 86 89 98 99 5.4-5.6 725/486=64, 1220/495=46...(12) Violated in 20 structures by 0.42 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 100 + H ILE 100 OK 98 100 100 98 2.4-2.5 3495=49, 3.0/233=36...(23) HG2 ARG 103 + H ARG 103 OK 78 87 95 94 2.4-4.5 448/3568=35, 3.0/3566=33...(14) HB3 ARG 74 - H TRP 72 far 0 71 0 - 4.8-6.6 HB ILE 100 - H ARG 103 far 0 99 0 - 5.3-5.4 HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.3-6.5 HG LEU 84 - H TRP 372 far 0 90 0 - 6.1-9.5 HG2 ARG 123 - H ILE 100 far 0 100 0 - 7.0-8.7 HG LEU 86 - H TRP 72 far 0 84 0 - 7.9-10.4 HG LEU 87 - H TRP 372 far 0 87 0 - 8.5-9.9 HG2 ARG 123 - H ARG 103 far 0 98 0 - 9.3-12.0 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.4-10.5 HG2 GLN 91 - H TRP 372 far 0 67 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 3 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 3.6-4.0 1.8/233=59, 3492=56...(20) QG ARG 74 + H TRP 72 OK 52 89 83 71 3.4-5.4 286/193=28, 1265/2671=25...(5) * QB ALA 43 + H TRP 72 OK 40 51 100 78 2.7-3.1 1652=35, 1632/2.9=30...(8) HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.6-6.4 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.9-6.2 HB3 LEU 122 - H ARG 103 far 0 93 0 - 6.6-7.8 QG ARG 66 - H TRP 72 far 0 85 0 - 7.9-9.2 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 87 98 100 89 3.3-3.5 3455/3.9=27, 3496=27...(11) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.0-7.1 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...(12) HA GLU 99 + H ILE 100 OK 79 87 100 91 3.5-3.6 3.6=55, 2.5/3453=36...(8) HA GLU 99 - H ARG 103 far 0 90 0 - 4.6-4.9 HA PRO 98 - H ILE 100 far 0 97 0 - 4.8-4.9 HA PRO 98 - H ARG 103 far 0 99 0 - 5.9-6.4 HA ARG 103 - H ILE 100 far 0 89 0 - 7.1-7.4 HA LEU 118 - H ARG 103 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 3 out of 7 assignments used, quality = 1.00: QD ARG 103 + H ARG 103 OK 99 99 100 99 4.1-4.5 3560=51, 3552/2.9=48...(17) * HD3 PRO 97 + H ILE 100 OK 95 99 100 97 4.8-4.8 2.3/3418=41...(12) HA LEU 73 + H TRP 72 OK 52 95 68 82 4.8-4.9 3.0/315=42, 3.5/291=32...(8) HD2 ARG 70 - H TRP 72 far 0 90 0 - 5.0-7.2 QD ARG 103 - H ILE 100 far 0 97 0 - 6.3-7.3 QD ARG 46 - H TRP 72 far 0 82 0 - 7.5-8.3 HD3 PRO 97 - H ARG 103 far 0 100 0 - 8.5-8.7 Violated in 20 structures by 0.47 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 13 assignments used, quality = 0.00: QB ARG 70 - H TRP 72 far 8 60 13 - 4.2-4.5 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.6-5.0 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.7-4.8 HB VAL 104 - H ARG 103 far 0 95 0 - 5.1-5.3 HG LEU 122 - H ARG 103 far 0 87 0 - 6.4-7.1 QB ARG 123 - H ILE 100 far 0 77 0 - 6.4-8.2 HG LEU 122 - H ILE 100 far 0 83 0 - 6.8-7.4 QB ARG 46 - H TRP 72 far 0 55 0 - 7.0-7.6 HB3 PRO 126 - H ILE 100 far 0 57 0 - 7.1-18.9 HB VAL 104 - H ILE 100 far 0 92 0 - 7.5-7.8 HG LEU 118 - H ARG 103 far 0 87 0 - 8.7-9.0 HB3 PRO 126 - H ARG 103 far 0 60 0 - 9.1-20.0 QB ARG 123 - H ARG 103 far 0 81 0 - 9.2-10.6 Violated in 20 structures by 0.93 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 102 + H ARG 103 OK 92 100 100 92 2.8-2.9 3.7=53, 3558/2.9=35...(12) QB ALA 102 - H ILE 100 far 0 98 0 - 4.6-4.8 QB ALA 42 - H TRP 72 far 0 95 0 - 7.0-7.7 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.1-7.4 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.3-9.9 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 5 assignments used, quality = 0.91: QG GLU 99 + H ILE 100 OK 91 93 100 98 1.9-3.5 2.1/3453=62, 1411/3.6=47...(10) QG GLU 99 - H ARG 103 poor 12 90 30 43 5.0-5.7 3.5/2031=15, 3450=14...(5) HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.3-5.6 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.9-6.9 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.0-8.3 Violated in 1 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 101 + H ARG 103 OK 95 97 100 98 4.0-4.1 738/486=51, 5.0/242=38...(14) HA GLN 101 + H ILE 100 OK 91 94 100 97 5.1-5.2 2.9/231=39, 3.0/3532=39...(13) HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.3-8.9 Violated in 20 structures by 0.12 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 2 out of 13 assignments used, quality = 0.99: * HD2 PRO 97 + H ILE 100 OK 96 97 100 99 3.7-3.8 2.3/3418=59, 3.0/3416=41...(11) HA VAL 104 + H ARG 103 OK 64 65 100 97 5.2-5.3 3.0/486=74, 3.6/495=44...(9) HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.6-5.7 QA GLY 128 - H ILE 100 far 0 90 0 - 6.8-18.5 HD2 PRO 97 - H ARG 103 far 0 99 0 - 6.9-7.1 QA GLY 128 - H ARG 103 far 0 93 0 - 7.0-18.0 HA ARG 66 - H TRP 72 far 0 65 0 - 7.9-8.3 HD2 PRO 40 - H TRP 72 far 0 72 0 - 8.4-9.4 HA VAL 104 - H ILE 100 far 0 62 0 - 8.7-9.0 HA GLU 54 - H ILE 400 far 0 97 0 - 8.7-10.0 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.8-9.1 HA GLU 81 - H TRP 372 far 0 91 0 - 9.3-11.4 HD3 PRO 58 - H ILE 400 far 0 96 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.91: * HB2 PRO 97 + H ILE 100 OK 77 77 100 99 3.0-3.1 2.3/3418=63, 3416=45...(10) HB2 CYS 69 + H TRP 72 OK 62 95 100 65 4.7-4.8 3.0/247=55, 2551/4.6=12...(4) HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.0-8.0 HG2 MET 83 - H TRP 72 far 0 92 0 - 7.1-9.3 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.4-7.6 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 = 0.92: * HA CYS 69 + H TRP 72 OK 92 100 100 93 3.4-3.6 2553/228=45, 2538=38...(8) HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.99: * HZ2 TRP 72 + HE1 TRP 72 OK 99 99 100 100 2.8-2.8 2.8=100 HH2 TRP 72 + HE1 TRP 72 OK 53 61 100 87 5.0-5.0 5.0=55, 207/262=23...(10) H TRP 72 - HE1 TRP 72 far 0 71 0 - 6.7-6.8 QE PHE 47 - HE1 TRP 72 far 0 99 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: * HD1 TRP 72 + HE1 TRP 72 OK 99 99 100 100 2.6-2.6 2.6=100 H LEU 86 - HE1 TRP 72 far 0 93 0 - 5.3-7.2 HZ PHE 47 - HE1 TRP 72 far 0 99 0 - 9.7-10.4 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 poor 16 85 25 77 6.3-8.3 121/2.8=77 Violated in 20 structures by 2.27 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 4 assignments used, quality = 1.00: QB PRO 40 + HE1 TRP 72 OK 92 93 100 99 4.0-5.4 1567/2.6=68, ~221=59...(11) HB3 TRP 72 + HE1 TRP 72 OK 91 92 100 99 5.3-5.3 5.3=71, ~50=50...(11) HA ARG 44 + HE1 TRP 72 OK 84 89 95 99 5.4-6.1 3.0/1360=58, 1842/2.6=55...(14) HD3 ARG 78 - HE1 TRP 72 far 7 74 10 - 5.6-10.3 Violated in 0 structures by 0.00 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.76: HD3 ARG 44 + HE1 TRP 72 OK 76 76 100 100 2.6-4.8 186/2.8=63, ~185=55...(14) HG2 MET 83 - HE1 TRP 72 poor 15 97 43 37 4.9-8.5 2949/262=24...(3) HB2 CYS 69 - HE1 TRP 72 far 0 90 0 - 6.9-7.4 Violated in 1 structures by 0.02 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HE1 TRP 72 OK 99 99 100 100 5.2-6.1 1.8/1360=72, 226/2.6=60...(11) * QD1 LEU 73 + HE1 TRP 72 OK 96 96 100 100 5.2-5.4 2.1/262=70, 195/2.8=59...(18) ?HB3 LEU 73 - HE1 TRP 72 poor 13 40 98 33 5.9-6.2 1777/262=17, 195/2.8=12 QD1 LEU 73 - HE1 TRP 372 far 0 96 0 - 8.9-10.8 Violated in 15 structures by 0.10 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HE1 TRP 72 OK 99 99 100 100 3.2-4.4 1791=90, 198/2.8=86...(18) QD2 LEU 73 - HE1 TRP 372 far 0 99 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.99: * HG3 ARG 44 + HE1 TRP 72 OK 99 99 100 100 3.4-4.9 199/2.8=88, 3.0/1360=74...(15) Violated in 0 structures by 0.00 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: * HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.5-4.0 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.4-10.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.6-10.7 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.0-10.5 Violated in 17 structures by 0.10 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: * HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.2-3.4 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.2-9.7 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.2-10.2 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.71: * HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.4-3.6 3.5=100 Violated in 1 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 3.0-3.9 270/1.7=81, 1.8/2471=64...(8) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 6.4-9.5 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.5-9.0 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 2.1-2.6 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 = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 2.2-2.9 2469=70, 268/1.7=69...(8) HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 7.6-9.9 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.7-8.9 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 2.4-3.8 2624=78, 2.5/275=66...(11) HA ARG 44 - H GLN 71 far 0 83 0 - 6.5-7.3 QB PRO 40 - H GLN 71 far 0 76 0 - 6.7-7.6 Violated in 19 structures by 0.30 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.94: * HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.2-2.8 2628=79, 1.8/271=79...(8) HG2 GLU 81 - H GLN 371 far 0 85 0 - 9.3-14.0 Violated in 1 structures by 0.02 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 70 + H GLN 71 OK 87 97 90 100 3.1-6.0 3.3/276=78, 3.0/285=71...(12) HD3 PRO 75 - H GLN 71 far 0 71 0 - 6.4-7.5 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.9-11.1 Violated in 9 structures by 0.37 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.60: HD2 ARG 70 + H GLN 71 OK 60 81 75 100 2.8-6.3 3.3/276=78, 1.8/273=78...(11) HB2 PHE 47 - H GLN 71 poor 19 73 100 25 5.0-5.7 2483/278=21, 1976/2642=6 HA LEU 73 - H GLN 71 far 0 93 0 - 7.0-7.2 QD ARG 46 - H GLN 71 far 0 100 0 - 7.4-8.3 HB2 PHE 50 - H GLN 71 far 0 97 0 - 9.6-10.2 Violated in 11 structures by 0.77 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.95: * QB GLN 71 + H GLN 71 OK 95 97 100 98 2.2-2.7 3.4=74, 2.5/271=50...(12) QB GLU 67 - H GLN 71 far 0 98 0 - 5.1-5.6 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.3-9.9 HG3 MET 83 - H GLN 71 far 0 85 0 - 9.5-11.9 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.67: QB ARG 70 + H GLN 71 OK 67 71 100 95 2.4-2.8 4.0=60, 2.5/285=46...(11) QG PRO 75 - H GLN 71 far 0 89 0 - 7.0-8.6 QB GLU 76 - H GLN 71 far 0 95 0 - 8.9-10.1 HB2 GLU 81 - H GLN 371 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.42: QD1 LEU 84 + H GLN 371 OK 42 93 45 99 4.6-7.4 8322=75, 2996/3.6=74...(4) QD1 LEU 87 - H GLN 371 far 0 93 0 - 7.3-8.0 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.4-10.0 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.9-11.4 Violated in 20 structures by 1.52 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.96: * QD2 LEU 68 + H GLN 71 OK 96 100 100 96 4.9-5.6 196/2516=62, 2507/271=42...(8) QD2 LEU 87 - H GLN 371 far 0 60 0 - 7.6-8.5 HG LEU 65 - H GLN 71 far 0 99 0 - 9.3-10.2 Violated in 20 structures by 0.64 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 GLU 67 + HE21 GLN 71 OK 97 98 100 99 3.7-4.6 2.5/270=69, 2.5/2473=64...(8) * QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 2.0-3.8 4.0=99 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.99: * QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.3-4.1 4.0=100 QB GLU 67 + HE22 GLN 71 OK 73 98 75 99 3.9-5.7 2.5/268=68, 2.5/2471=59...(8) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 68 + HE22 GLN 71 OK 98 100 100 98 2.7-4.0 282/1.7=71, 2451/268=49...(7) HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.1-10.9 Violated in 1 structures by 0.05 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 3.1-4.2 281/1.7=88, 2451/270=59...(9) HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.0-10.5 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 = 0.85: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 3.7-4.3 2.1/1341=81, 1928/315=71...(12) ?HB3 LEU 73 - H TRP 72 poor 18 42 100 41 5.6-5.8 1777/1341=18, 755/315=8...(7) HB3 ARG 44 - H TRP 72 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 4.9-5.6 3465/4.1=76...(15) QD2 LEU 96 - H ARG 103 far 2 100 3 - 5.3-7.2 Violated in 20 structures by 0.37 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 99 3.9-5.0 2.5/276=79, 1193/3.5=54...(10) QB LEU 84 - H GLN 371 far 0 100 0 - 6.6-8.1 QD LYS 80 - H GLN 371 far 0 90 0 - 7.1-11.0 QE MET 83 - H GLN 371 far 0 90 0 - 8.7-12.4 QE MET 83 - H GLN 71 far 0 90 0 - 9.2-10.6 HG2 ARG 78 - H GLN 71 far 0 97 0 - 9.7-14.2 QB ARG 48 - H GLN 71 far 0 71 0 - 9.9-10.9 Violated in 18 structures by 0.45 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.82: QG ARG 74 + H GLN 71 OK 82 93 100 88 4.3-5.5 2655/3.5=48, 2616/272=47...(4) QG ARG 66 - H GLN 71 far 0 85 0 - 6.3-7.6 Violated in 20 structures by 0.55 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 2 assignments used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 8.7-18.6 HA GLU 113 - H GLY 128 far 0 83 0 - 9.3-22.0 Violated in 20 structures by 7.92 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 2.3-2.8 290=100, 4.6/753=33...(14) H ARG 48 - H LEU 73 far 0 76 0 - 8.9-9.7 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 2.3-2.8 289=98, 753/4.6=32...(14) H ARG 70 - H ARG 74 far 2 60 3 - 5.0-5.5 H GLU 41 - H ARG 74 far 0 63 0 - 9.0-10.5 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 = 0.99: * H TRP 72 + H ARG 74 OK 99 100 100 99 3.2-3.8 315/290=58, 2671/3.0=57...(11) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.9-8.2 QE PHE 47 - H ARG 74 far 0 87 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 74 OK 100 100 100 100 5.0-5.4 305=77, 310/2706=59...(10) Violated in 20 structures by 0.43 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.3 295=100, 1738/1737=34...(10) 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 1.9-2.3 293=86, 1737/1738=34...(9) 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 3.5-4.3 306=83, 294/295=74...(11) Violated in 5 structures by 0.04 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: * H SER 79 + H ARG 78 OK 98 98 100 100 4.1-4.6 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; 4.58 A): 1 out of 1 assignment used, quality = 0.94: * HA GLU 76 + H ARG 78 OK 94 95 100 99 4.0-4.6 3.5/295=83, 3.0/296=75...(4) Violated in 3 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.97: HD2 PRO 75 + H ARG 78 OK 97 100 98 100 5.4-6.4 304/295=64, 310/296=61...(7) HB3 SER 79 - H ARG 78 far 5 100 5 - 6.1-7.4 HA GLN 71 - H ARG 78 far 0 90 0 - 8.6-10.4 Violated in 20 structures by 0.93 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; 5.12 A): 1 out of 3 assignments used, quality = 0.98: HD2 PRO 75 + H VAL 77 OK 98 100 100 99 4.0-5.1 310/294=74, 301/295=72...(5) HB3 SER 79 - H VAL 77 far 0 100 0 - 7.6-9.2 HA GLN 71 - H VAL 77 far 0 90 0 - 7.6-8.7 Violated in 1 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.0-5.4 292=100, 2706/310=68...(10) Violated in 13 structures by 0.05 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 3.5-4.3 296=100, 295/294=81...(11) H LEU 84 - H GLU 376 far 0 87 0 - 8.8-11.7 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 2 assignments used, quality = 0.92: * HA PRO 75 + H GLU 76 OK 92 92 100 100 3.3-3.5 3.6=100 HA PRO 75 - H GLU 376 far 0 92 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H GLU 76 far 0 89 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.6-3.0 1.8/2705=52, 304/294=47...(12) HA GLN 71 - H GLU 76 far 0 73 0 - 7.5-8.4 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.9-10.2 HB3 SER 79 - H GLU 376 far 0 99 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.93: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 3.8-4.0 1.8/310=79, 2705=46...(10) QD ARG 74 + H GLU 76 OK 61 100 75 81 2.5-6.5 3.3/1012=53, 5.2/292=37...(5) 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; 3.52 A): 2 out of 2 assignments used, quality = 0.99: * HD2 PRO 75 + H ARG 74 OK 99 100 100 99 3.0-4.2 2706=63, 1.8/2704=56...(15) HA GLN 71 + H ARG 74 OK 47 90 100 52 4.0-4.7 3.6/291=35, 2592/2606=10...(5) Violated in 6 structures by 0.03 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 2.5-3.2 2610=97, 319/290=41...(13) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.92: * H TRP 72 + H LEU 73 OK 92 97 100 95 2.0-2.3 4.6=38, 228/750=36...(14) 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 4.3-4.6 3.9/750=53, 3.9/2646=49...(7) Violated in 20 structures by 0.16 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HA ARG 70 + H LEU 73 OK 93 98 100 95 3.1-3.4 2610/290=64...(7) 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 98 3.7-5.0 349=82, 4.8/1031=50...(7) Violated in 19 structures by 0.43 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 4.1-4.6 4.6=81, 2.9/328=81...(10) Violated in 17 structures by 0.12 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H SER 79 OK 96 97 100 99 3.5-4.3 340=90, 1056/1031=58...(8) H GLU 85 - H SER 79 far 0 96 0 - 7.2-8.8 Violated in 16 structures by 0.12 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 4.5-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.79: * HB3 SER 79 + H SER 79 OK 79 97 100 81 2.5-3.7 4.2=59, 1.8/330=35...(4) HD2 PRO 75 - H SER 79 far 0 95 0 - 8.9-10.1 Violated in 8 structures by 0.06 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 91 100 100 91 2.1-3.5 1.8/326=70, 4.2=56...(6) HA VAL 77 - H SER 79 far 0 89 0 - 5.7-7.0 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 2.1-2.7 3.6=75, 3.0/1035=45...(8) 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 2 assignments used, quality = 1.00: * H GLU 81 + H LYS 80 OK 100 100 100 100 2.7-2.9 4.4=100 H GLU 81 - H LYS 380 far 0 100 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 91 100 100 91 2.1-3.5 1.8/326=70, 4.2=56...(6) HA VAL 77 - H SER 79 far 0 89 0 - 5.7-7.0 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 4 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 97 100 100 97 2.7-4.1 4.5=73, 1.8/332=67...(7) HA VAL 77 - H LYS 80 far 0 89 0 - 8.3-9.5 HA SER 79 - H LYS 380 far 0 100 0 - 8.6-14.1 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 4 assignments used, quality = 0.99: * HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.7-3.7 4.5=92, 326/4.7=51...(4) HD2 PRO 75 - H LYS 380 far 0 100 0 - 6.5-9.4 HD2 PRO 75 - H LYS 80 far 0 100 0 - 8.4-10.3 HB3 SER 79 - H LYS 380 far 0 100 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.8 3.0=100 HA LYS 80 - H LYS 380 far 0 100 0 - 7.4-12.1 HA LEU 84 - H LYS 80 far 0 78 0 - 8.4-9.1 HA ARG 66 - H LYS 380 far 0 92 0 - 9.5-11.5 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 2 assignments used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 100 2.7-2.9 4.4=78, 4.1/1049=59...(10) H LYS 80 - H GLU 381 far 0 100 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.5-2.8 339=82, 1062/3.9=39...(17) H GLU 85 - H GLU 81 far 0 96 0 - 5.9-7.1 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 = 0.95: * H MET 83 + H GLU 81 OK 95 95 100 100 3.9-4.5 350=94, 338/335=73...(12) 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 = 0.97: * H LEU 84 + H GLU 81 OK 97 97 100 100 4.9-5.2 2917/3.0=81...(7) H ARG 78 - H GLU 81 far 0 97 0 - 8.0-8.9 Violated in 8 structures by 0.02 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.97: * H MET 83 + H GLN 82 OK 97 99 100 98 2.4-2.5 347=50, 350/335=34...(14) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.96: * H GLU 81 + H GLN 82 OK 96 97 100 100 2.5-2.8 335=93, 3.9/1062=44...(17) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.92: * H SER 79 + H GLN 82 OK 92 93 100 99 3.5-4.3 322=89, 1031/1056=56...(8) Violated in 16 structures by 0.13 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 3 assignments used, quality = 0.98: * HA SER 79 + H GLN 82 OK 90 100 100 90 4.3-4.8 3.0/340=73, 344/335=34...(5) HB2 SER 79 + H GLN 82 OK 81 100 100 81 2.5-4.3 4.2/340=56, 344/335=32...(5) HA VAL 77 - H GLN 82 far 0 89 0 - 9.5-10.6 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; 3.85 A): 2 out of 2 assignments used, quality = 0.96: * HA SER 79 + H GLU 81 OK 83 100 100 83 4.1-4.4 3.6/334=47, 3.0/2846=33...(6) HB2 SER 79 + H GLU 81 OK 79 100 100 79 2.6-4.8 1.8/346=39, 4.5/334=37...(6) Violated in 6 structures by 0.03 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 2 out of 3 assignments used, quality = 0.90: * HB3 SER 79 + H GLU 81 OK 75 89 100 85 2.5-4.4 4.5/334=42, 1.8/344=39...(5) HA GLN 82 + H GLU 81 OK 60 65 100 91 5.1-5.4 2.9/335=71, 3.6/350=46...(6) HD2 PRO 75 - H GLU 381 far 0 83 0 - 6.5-9.3 Violated in 2 structures by 0.02 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + H MET 83 OK 94 97 100 98 2.4-2.5 338=74, 335/350=29...(14) H GLU 85 + H MET 83 OK 88 96 100 92 4.1-4.5 355/348=43, 385/3.6=35...(11) 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 2.7-2.9 353=85, 1078/4.1=35...(14) H ARG 78 - H MET 83 far 0 68 0 - 6.1-7.2 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 3.7-5.0 320=96, 322/338=64...(7) H LEU 89 - H MET 83 far 0 73 0 - 9.7-10.2 Violated in 15 structures by 0.22 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H MET 83 OK 100 100 100 100 3.9-4.5 336=83, 335/338=70...(12) Violated in 4 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: * HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: * H MET 83 + H LEU 84 OK 94 95 100 100 2.7-2.9 348=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): 2 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 99 2.5-2.8 355=90, 1087/3.4=46...(10) H GLN 82 + H LEU 84 OK 55 68 100 81 3.8-4.4 3.6/2917=32, 4.6/348=29...(10) 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 = 0.97: * H LEU 84 + H GLU 85 OK 97 100 100 97 2.5-2.8 354=64, 3.4/1087=49...(10) Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: * H MET 83 + H GLU 85 OK 94 95 100 100 4.1-4.5 353/355=80, 3.6/385=73...(11) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 87 + H GLU 85 OK 99 100 100 100 4.7-4.8 363/360=75, 3011/1087=60...(10) Violated in 20 structures by 0.23 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.7-2.8 360=91, 1092/1084=44...(12) HZ PHE 47 - H GLU 385 far 0 76 0 - 7.0-7.5 HD1 TRP 72 - H GLU 85 far 0 68 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.8-2.9 363=94, 1105/1098=33...(16) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 85 + H LEU 86 OK 100 100 100 100 2.7-2.8 358=94, 1084/1092=47...(12) H GLN 82 - H LEU 86 far 0 68 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 84 + H LEU 86 OK 99 100 100 99 4.0-4.2 355/360=75, 3.5/382=68...(6) H ARG 78 - H LEU 86 far 0 85 0 - 9.9-11.4 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 3.5-3.8 364/359=73, 372/3.6=62...(14) 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 2.8-2.9 359=100, 1098/1105=34...(18) HZ PHE 47 - H LEU 387 far 0 92 0 - 5.6-6.2 HD1 TRP 72 - H LEU 87 far 0 87 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.3-2.4 369=88, 2.9/376=46...(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 2.7-2.7 401=98, 4.2/1121=44...(11) H LEU 68 - H VAL 388 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 89 + H LEU 87 OK 98 99 100 100 4.1-4.2 365/369=73, 3.6/376=68...(7) Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H VAL 88 OK 100 100 100 100 4.5-4.8 405=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 = 0.94: H GLN 91 + H VAL 88 OK 84 85 100 99 5.0-5.1 1160/1121=66...(6) * H GLU 85 + H VAL 88 OK 65 65 100 100 4.6-4.6 2.9/372=82, 3.5/3020=55...(11) 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 2.3-2.4 364=96, 376/2.9=49...(16) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.5-3.8 362=98, 359/369=73...(14) HZ PHE 47 + H VAL 388 OK 92 92 100 100 3.8-4.2 321=84, 88/3.0=75...(13) HD1 TRP 72 - H VAL 88 far 0 87 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.5 3.5=100 HA LEU 87 - H VAL 388 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.98: * HA GLU 85 + H VAL 88 OK 98 98 100 100 3.3-3.4 3045=97, 3151/1121=60...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 7.2-7.4 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 2.8-2.8 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 2 assignments used, quality = 1.00: * HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 8.3-10.3 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 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 88 + H LEU 87 OK 89 92 100 97 4.9-5.0 2.9/364=68, 3.2/1107=51...(8) Violated in 20 structures by 1.03 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.3-5.4 2.9/359=95, 847/1097=74...(6) Violated in 20 structures by 0.27 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 2.8-2.8 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; 4.68 A): 1 out of 3 assignments used, quality = 0.95: * HA GLN 82 + H LEU 86 OK 95 100 100 95 4.4-5.3 2.5/1094=84, 385/360=61...(4) HA LEU 89 - H LEU 86 far 0 83 0 - 7.2-7.5 HA PRO 112 - H LEU 86 far 0 73 0 - 8.1-8.4 Violated in 19 structures by 0.42 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.95: * HA MET 83 + H LEU 86 OK 95 99 100 96 3.5-3.9 3062/1099=51...(8) 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 6 assignments used, quality = 0.92: * HA LEU 84 + H LEU 86 OK 92 92 100 100 3.6-3.9 3.5/360=69, 2.9/361=59...(11) HD3 PRO 112 - H LEU 86 poor 13 63 100 20 4.9-5.1 3816/362=9, ~337=6, 3754/1096=6 HA LYS 80 - H LEU 86 far 0 96 0 - 7.3-8.2 HA ARG 66 - H LEU 386 far 0 78 0 - 7.4-8.2 HA LEU 62 - H LEU 386 far 0 100 0 - 9.7-10.7 HA GLU 113 - H LEU 86 far 0 83 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.7 2.9=100 HA ALA 63 - H GLU 385 far 0 78 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.91: * HA GLN 82 + H GLU 85 OK 91 96 100 95 3.1-3.5 2.5/1086=70, 3190=47...(9) HA LEU 89 - H GLU 85 far 0 100 0 - 7.9-8.4 HA LEU 65 - H GLU 385 far 0 76 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.92: * HA LEU 84 + H GLU 85 OK 92 92 100 100 3.5-3.6 3.5=100 HA ARG 66 - H GLU 385 far 2 78 3 - 5.3-6.1 HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.0-6.4 HA LYS 80 - H GLU 85 far 0 96 0 - 6.1-6.9 HA LEU 62 - H GLU 385 far 0 100 0 - 8.2-9.3 HA GLU 113 - H GLU 85 far 0 83 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 5 assignments used, quality = 0.99: * HA LEU 84 + H LEU 84 OK 92 92 100 100 2.8-2.9 2.9=100 HA LYS 80 + H LEU 84 OK 86 96 100 90 3.7-4.6 2861/1080=32...(11) HA ARG 66 - H LEU 384 far 0 78 0 - 5.7-6.7 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.4-8.8 HA LYS 80 - H LEU 384 far 0 96 0 - 9.5-12.2 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 3.9-4.4 907/3.4=85, 908/3.4=84...(15) H LEU 62 - HE22 GLN 64 far 5 100 5 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.91: * HA GLU 60 + H ALA 63 OK 91 97 100 94 3.3-3.5 2225/900=58, 3.5/178=47...(10) HA GLU 67 - H ALA 63 far 0 78 0 - 9.0-9.4 HA2 GLY 57 - H ALA 63 far 0 68 0 - 9.3-9.5 HA THR 56 - H ALA 63 far 0 85 0 - 9.8-10.1 Violated in 4 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 2.8-2.8 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.3-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 8.4-9.1 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.8-9.0 HA GLU 85 - H ALA 363 far 0 60 0 - 8.9-9.7 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 - 7.3-7.6 HA GLU 113 - H ALA 363 far 0 83 0 - 8.7-9.4 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 - 10.0-10.4 Violated in 20 structures by 4.60 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 71 73 100 96 3.5-3.6 3.6=66, 2.1/911=63...(8) HA TYR 52 - H GLN 64 far 0 73 0 - 7.8-8.7 HA PHE 50 - H GLN 64 far 0 90 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.95: * HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 4.6-5.9 1339/3.4=81, 159/3.4=79...(15) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 7.8-11.6 Violated in 1 structures by 0.05 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.6-5.1 1339/3.4=81, 159/912=78...(15) HA ALA 63 + HE21 GLN 64 OK 69 73 95 98 5.8-6.2 2.1/917=73, ~926=54...(8) HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.5-8.3 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 8.2-10.4 Violated in 17 structures by 0.06 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + H PHE 47 OK 93 99 100 94 2.5-2.8 3.5/677=42, 4.6=39...(11) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.90: * H GLU 60 + H GLY 57 OK 90 98 100 92 5.4-5.6 1776/827=65, 859/4.8=49...(5) Violated in 20 structures by 0.48 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 92 - H GLY 357 far 0 97 0 - 8.0-8.5 HE22 GLN 59 - H GLY 57 far 0 96 0 - 8.5-10.7 QD PHE 92 - H GLY 357 far 0 90 0 - 8.9-9.4 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 99 3.1-4.4 236/827=67, 2183/2185=60...(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 2.7-2.7 365=95, 1121/4.2=43...(10) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 - H GLU 390 far 0 99 0 - 6.2-6.7 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 7.3-9.2 HH2 TRP 72 - H GLU 390 far 0 76 0 - 7.9-9.2 HH2 TRP 72 - H GLU 90 far 0 76 0 - 8.0-10.2 Violated in 20 structures by 1.48 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.91: H GLN 91 + H GLU 90 OK 91 98 100 93 2.7-2.8 1157/1143=54, 4.7=50...(7) H ALA 115 - H GLU 90 far 0 83 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.8-3.0 412=94, 4.0/1144=45...(8) H ALA 116 - H GLU 90 far 0 100 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H GLU 90 OK 100 100 100 100 4.5-4.8 367=91, 401/404=74...(7) Violated in 15 structures by 0.01 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: * H PHE 92 + H GLU 90 OK 94 95 100 100 4.4-4.5 413/403=78, 1167/1145=66...(8) 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 2 assignments used, quality = 0.73: * HA LEU 87 + H GLU 90 OK 73 100 100 73 3.5-3.7 3.5/405=50, 3204/1143=46 HA LEU 87 - H GLU 390 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.23: HA LEU 86 + H GLU 90 OK 23 96 28 86 5.7-6.1 3088/404=51...(3) Violated in 20 structures by 1.56 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 2.8-2.8 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 89 + H GLU 90 OK 99 99 100 100 3.6-3.6 3.6=100 HA GLN 91 + H GLU 90 OK 56 65 100 86 5.3-5.4 3.0/403=65, 3.6/406=38...(4) HA ALA 115 - H GLU 90 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.58: * HD3 PRO 112 + H GLU 90 OK 58 65 100 88 5.3-5.4 470/404=67, 3758/1144=28...(5) HA LEU 93 - H GLU 90 far 0 65 0 - 7.3-7.4 HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.8-8.2 HA LEU 84 - H GLU 90 far 0 90 0 - 8.3-8.6 HA2 GLY 94 - H GLU 90 far 0 78 0 - 8.7-9.0 HA LEU 62 - H GLU 390 far 0 100 0 - 9.6-10.2 Violated in 20 structures by 0.45 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 2.8-3.0 404=97, 1144/4.0=45...(8) H GLY 94 - H LEU 89 far 0 87 0 - 7.9-8.2 H GLY 94 - H GLN 101 far 0 70 0 - 8.5-8.7 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 2.6-2.6 420=85, 4.0/1158=34...(12) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 48 + HE21 GLN 391 OK 89 97 100 92 1.9-4.1 1996=68, 1995/1.7=57...(4) HA ARG 66 - HE21 GLN 391 far 0 76 0 - 8.1-11.4 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 1.9-4.3 1859=73, 1858/1.7=70...(4) HA PHE 92 + HE21 GLN 91 OK 61 81 100 76 3.5-5.9 3232/1720=35...(6) HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.7-9.3 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.9-11.4 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 = 0.93: * HA ALA 95 + HE21 GLN 91 OK 93 95 100 99 4.7-6.1 ~1719=80, 2.1/1720=64...(6) HA CYS 49 - HE21 GLN 391 lone 1 85 98 1 4.2-6.9 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.8-10.7 Violated in 11 structures by 0.09 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 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 2 assignments used, quality = 0.99: * H LEU 93 + H PHE 92 OK 99 99 100 100 2.8-2.9 421=99, 444/429=53...(15) H LEU 62 - H PHE 392 far 0 81 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 91 + H PHE 92 OK 100 100 100 100 2.6-2.6 413=99, 1158/4.0=38...(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 2.8-2.9 419=96, 429/444=52...(14) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.9-2.9 438=93, 4.0/1176=38...(18) 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 2.6-2.7 431=100, 1725/1111=37...(18) H ALA 61 - H ALA 395 far 0 97 0 - 10.0-10.7 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 5 assignments used, quality = 0.99: * QD PHE 92 + H PHE 92 OK 99 99 100 100 4.2-4.2 4.6=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.3-6.6 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.9-7.9 H PHE 50 - H PHE 392 far 0 92 0 - 8.3-8.9 HE22 GLN 59 - H PHE 392 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 47 + H PHE 392 OK 100 100 100 100 5.2-5.7 314/4.0=82, 319/1171=78...(8) Violated in 10 structures by 0.04 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 4.7-4.8 3241/2.9=73, 431/430=70...(10) HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + H PHE 92 OK 98 98 100 100 3.6-3.6 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 - 5.3-5.5 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.4-10.8 HA GLN 59 - H PHE 392 far 0 76 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.96: HA LEU 93 + H PHE 92 OK 96 100 100 97 5.3-5.4 3.0/421=74, 3.6/430=49...(9) HA LEU 62 - H PHE 392 far 0 73 0 - 6.4-6.9 HA2 GLY 94 - H PHE 92 far 0 100 0 - 7.0-7.1 HA LEU 84 - H PHE 92 far 0 99 0 - 9.6-9.9 Violated in 20 structures by 1.04 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.83: * HB2 PHE 92 + H PHE 92 OK 83 89 100 94 2.5-2.6 4.0=56, 444/421=37...(12) Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 92 + H GLY 94 OK 99 99 100 100 4.4-4.4 419/422=76, 428/3.6=65...(10) 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 2.6-2.7 423=98, 1111/1725=37...(18) HE21 GLN 101 - H GLY 94 far 0 100 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 96 + H GLY 94 OK 99 100 100 100 4.1-4.2 3.7/1725=58, 4.6/431=57...(14) QD PHE 92 + H GLY 94 OK 93 93 100 99 5.5-5.7 2.7/437=61, 4.9/422=50...(12) Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 3 assignments used, quality = 0.99: * HE22 GLN 101 + H GLY 94 OK 94 96 100 98 4.8-5.2 3306/2.9=56, 3.5/1174=52...(8) HE22 GLN 105 + H GLY 94 OK 74 99 93 81 5.1-6.3 1230/1179=38...(6) HE21 GLN 91 + H GLY 94 OK 46 60 93 84 4.5-6.4 1720/1725=60...(5) Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.2-5.3 3.0/431=97, 2.1/1725=96...(7) HA LEU 87 - H GLY 94 far 0 100 0 - 9.3-9.7 Violated in 6 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.98: HA PHE 92 + H GLY 94 OK 88 93 100 95 4.6-4.7 3.6/422=52, 3.0/437=41...(9) * HA GLN 91 + H GLY 94 OK 81 98 100 82 3.7-3.8 1861=43, 3.6/430=35...(5) HA PRO 112 - H GLY 94 far 0 100 0 - 8.1-8.2 HA GLN 105 - H GLY 94 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 4 assignments used, quality = 1.00: * HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.8-2.8 2.9=99, 3.5/431=35...(10) HA LEU 93 + H GLY 94 OK 94 96 100 98 3.6-3.6 3.6=56, 3.0/422=39...(19) HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.3-2.3 2.9=99, 3.5/431=35...(7) HA LEU 62 - H GLY 394 far 0 89 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.95: * HB2 PHE 92 + H GLY 94 OK 95 100 100 95 6.0-6.1 444/422=74, 4.0/430=52...(4) Violated in 20 structures by 1.41 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + H LEU 93 OK 100 100 100 100 2.9-2.9 422=99, 1178/765=39...(19) H ALA 117 - H LEU 93 far 0 85 0 - 9.9-10.1 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 4.0-4.1 431/422=74, 3.0/1726=52...(14) HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 3.8-3.9 2.7/444=70, 4.9=54...(20) H LEU 96 + H LEU 93 OK 81 87 100 93 4.9-5.1 3.7/1726=37, 4.6/439=36...(11) HZ PHE 92 - H LEU 93 far 0 71 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - H LEU 393 far 0 100 0 - 7.6-8.0 Violated in 20 structures by 2.98 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 3 out of 5 assignments used, quality = 1.00: * HA PHE 92 + H LEU 93 OK 93 93 100 100 3.6-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 84 98 100 86 4.6-4.7 3.6/421=53, 1863=35...(5) HA PRO 112 + H LEU 93 OK 78 100 100 78 5.1-5.3 3741/1175=29, 385/444=20...(10) HA GLN 105 - H LEU 93 far 0 100 0 - 8.5-9.1 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.3-10.3 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 2.7-2.8 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.5-5.5 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.95: HB2 PHE 92 + H LEU 93 OK 95 98 100 96 3.7-3.9 3249=50, 429/421=47...(13) Violated in 20 structures by 0.28 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 2 out of 2 assignments used, quality = 0.99: H LEU 96 + H ALA 95 OK 92 100 100 92 2.5-2.6 452=44, 3.7/1111=43...(13) QD PHE 92 + H ALA 95 OK 83 93 100 88 4.2-4.5 3.7/3241=24, 4.9/439=20...(15) 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 3.8-4.5 1719/1111=83, ~1720=61...(6) Violated in 0 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 96 4.5-5.0 3306/3.5=53, 3302/3.5=42...(9) * HE21 GLN 91 + H ALA 95 OK 60 60 100 99 4.3-5.3 1720/1111=79, 1.7/446=73...(8) HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.8-8.4 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 2 assignments used, quality = 0.95: * HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100 HA CYS 49 - H ALA 395 far 0 85 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 3 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 97 99 100 98 3.3-3.4 3232/3.0=54, 3241=53...(11) * HA GLN 91 + H ALA 95 OK 75 89 100 84 4.4-4.5 1860=37, 3.6/426=35...(6) HA PRO 112 - H ALA 95 far 0 99 0 - 8.7-8.9 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 3.5-3.5 3.5=87, 2.9/431=54...(16) HA LEU 93 + H ALA 95 OK 92 96 100 96 4.1-4.3 3.6/431=45, 3274/1111=36...(16) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 2.9-3.0 3.5=87, 2.9/431=54...(14) HA LEU 62 - H ALA 395 far 0 89 0 - 8.6-9.7 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 2.7-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.8-7.0 HA GLN 105 - H GLN 101 far 0 58 0 - 8.2-8.7 HA GLN 82 - H LEU 89 far 0 100 0 - 8.4-9.2 HA ALA 115 - H GLN 101 far 0 78 0 - 9.2-9.6 QA GLY 106 - H GLN 101 far 0 87 0 - 9.3-9.8 HA ALA 116 - H GLN 101 far 0 56 0 - 9.5-9.8 HA ALA 115 - H LEU 89 far 0 95 0 - 9.8-10.1 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 94 100 100 95 2.5-2.6 445=53, 1111/3.7=47...(13) HE21 GLN 101 + H LEU 96 OK 94 100 100 94 3.0-3.4 1194/1183=29...(18) 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 3.8-3.9 466=80, 3.6/3438=71...(8) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 100 + H GLN 101 OK 98 100 100 98 2.5-2.5 231=50, 3495/3494=28...(19) H ARG 103 + H GLN 101 OK 88 97 100 90 3.9-4.1 231=44, 242/1793=30...(13) QE PHE 47 - H LEU 389 far 0 87 0 - 6.1-6.2 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 3 out of 4 assignments used, quality = 0.99: HA2 GLY 94 + HE21 GLN 101 OK 86 92 100 94 3.2-3.4 3303=39, ~3306=34...(13) * HA3 GLY 94 + HE21 GLN 101 OK 84 90 100 93 4.7-4.9 3306/1.7=41, 3307=37...(11) HA LEU 93 + HE21 GLN 101 OK 68 83 98 84 4.8-5.0 3.0/1199=33...(11) HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.98: HA2 GLY 94 + HE22 GLN 101 OK 85 92 100 93 2.2-2.6 1.8/3306=50, 3302=40...(8) * HA3 GLY 94 + HE22 GLN 101 OK 84 90 100 93 3.7-4.1 3306=48, 1.8/3302=41...(8) HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 101 + H ALA 102 OK 100 100 100 100 2.7-2.9 467=99, 1793/3.0=50...(14) H GLY 127 - H ALA 102 far 0 96 0 - 9.2-21.4 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 103 + H ALA 102 OK 96 100 100 96 2.5-2.7 242/1795=57, 230=50...(16) H ILE 100 + H ALA 102 OK 95 100 100 95 3.8-4.2 230=48, 3.6/2033=31...(14) 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 3.4-3.5 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 2.7-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 8.0-8.2 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 4 assignments used, quality = 0.99: * HA LEU 93 + H LEU 96 OK 81 83 100 97 3.3-3.7 3332/1188=48...(13) HA2 GLY 94 + H LEU 96 OK 78 92 100 85 3.7-4.2 3.5/445=33, 2.9/432=26...(9) HA3 GLY 94 + H LEU 96 OK 78 90 100 86 4.3-4.7 3.5/445=33, 1715/3.7=31...(8) HA LEU 62 - H LEU 396 far 0 98 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + H LEU 96 OK 100 100 100 100 5.2-5.3 3331/1188=74, 3521=70...(14) Violated in 20 structures by 0.41 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 5.0-5.1 4.8=100 HB2 PHE 50 - H LEU 396 far 0 68 0 - 9.4-10.7 Violated in 20 structures by 0.14 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 3.5-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.9-7.1 HA ARG 103 - H GLU 99 far 0 68 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 98 100 100 98 3.9-3.9 3.8/1190=68, 3445=66...(5) HD2 PRO 97 + H GLU 99 OK 76 83 100 92 5.1-5.2 3.6/1190=70, 3.0/1191=39...(7) QA GLY 128 - H GLU 99 far 0 100 0 - 7.4-20.6 HA GLU 54 - H GLU 399 far 0 99 0 - 9.7-11.2 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 3.8-3.9 453=100, 3438/3.6=79...(8) H GLY 127 - H GLU 99 far 0 100 0 - 8.1-21.1 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.7-2.9 457=93, 3.0/1793=46...(14) H GLY 106 - H GLN 101 far 0 78 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: H LEU 96 + H GLN 101 OK 100 100 100 100 5.7-5.8 462/2.9=66, 1188/1140=64...(13) QD PHE 92 + H LEU 89 OK 76 77 100 99 6.0-6.2 3200/4.7=55, 150/4.2=53...(8) QD PHE 92 - H GLN 101 far 0 93 0 - 8.3-8.7 HE22 GLN 59 - H LEU 389 far 0 70 0 - 9.9-13.7 Violated in 20 structures by 0.45 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: * HA PRO 98 + H GLN 101 OK 97 100 100 97 4.1-4.2 3438=67, 3433/2.9=38...(10) HA GLU 99 + H GLN 101 OK 84 96 100 87 4.9-5.0 2032=42, 2.9/453=35...(8) HA LEU 86 + H LEU 89 OK 38 51 100 75 4.2-4.3 3.6/366=28, 408/404=28...(6) HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.0 Violated in 20 structures by 0.10 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 11 assignments used, quality = 0.49: * HD3 PRO 112 + H LEU 89 OK 49 51 100 97 2.9-3.3 2.3/3811=55, 2.3/3813=47...(11) HA LEU 84 - H LEU 89 far 0 74 0 - 6.4-6.7 HA LEU 93 - H GLN 101 far 0 65 0 - 6.4-6.7 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.2-7.4 HA VAL 104 - H GLN 101 far 0 87 0 - 7.5-7.7 HA LEU 62 - H LEU 389 far 0 87 0 - 7.7-8.4 HA ARG 66 - H LEU 389 far 0 64 0 - 8.0-8.7 HA LEU 93 - H LEU 89 far 0 51 0 - 8.3-8.6 HA GLU 113 - H LEU 89 far 0 68 0 - 8.6-8.7 HA3 GLY 94 - H GLN 101 far 0 98 0 - 8.7-8.9 HA3 GLY 94 - H LEU 89 far 0 83 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + H GLN 101 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PHE 92 + H LEU 89 OK 99 100 100 99 5.4-5.6 3168/3.0=85, 3185/4.7=60...(7) Violated in 20 structures by 0.44 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.99: * HA ILE 100 + H GLN 101 OK 97 98 100 99 3.6-3.6 3.6=99 HA PRO 112 + H LEU 89 OK 56 62 100 91 4.6-4.9 3.6/470=39, 3.8/3811=30...(11) HB3 SER 111 - H LEU 89 far 0 84 0 - 6.1-7.7 HA PHE 92 - H LEU 89 far 0 83 0 - 7.1-7.2 HA GLN 105 - H GLN 101 far 0 63 0 - 8.2-8.7 HA PHE 92 - H GLN 101 far 0 98 0 - 9.9-10.1 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 4.1-4.2 3.0/1197=76, 656/1194=76...(18) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 98 + HE21 GLN 101 OK 100 100 100 100 4.7-4.8 3436=86, 478/1.7=78...(6) HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.2-8.3 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.9-10.2 Violated in 18 structures by 0.06 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 5.5-5.6 475/1.7=87, 656/1203=78...(14) Violated in 20 structures by 0.62 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: * HA PRO 98 + HE22 GLN 101 OK 98 100 100 98 5.1-5.2 476/1.7=82, 3433/477=47...(5) HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.2-9.3 Violated in 20 structures by 0.33 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 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 4.7-6.2 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.1-4.2 1135/1197=76...(16) Violated in 0 structures by 0.00 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 5.7-5.7 481/1.7=95, 4109/1203=87...(13) Violated in 20 structures by 0.31 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 - 6.3-6.6 Violated in 20 structures by 2.18 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 3 out of 3 assignments used, quality = 1.00: * HA ALA 102 + H ALA 102 OK 98 98 100 100 2.8-2.9 2.9=100 HA GLU 99 + H ALA 102 OK 70 97 100 72 4.0-4.2 2033=39, 2032/467=24...(6) HA PRO 98 + H ALA 102 OK 60 83 100 73 3.3-3.9 3438/467=26, 3437=24...(8) Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: * HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.5-10.3 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 96 2.6-2.7 495/637=32, 4.7=30...(18) H ILE 100 - H VAL 104 far 0 100 0 - 6.0-6.4 H TRP 72 - H GLU 41 far 0 62 0 - 7.7-8.5 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 107 + H ARG 108 OK 100 100 100 100 1.8-3.8 491=99, 1233/4.0=50...(10) HE21 GLN 107 + H ARG 108 OK 30 73 63 65 4.1-5.6 508/3.6=29, 2.7/1245=27...(7) H SER 111 - H ARG 108 far 0 99 0 - 7.3-8.0 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 3 assignments used, quality = 1.00: * HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 2.1-3.2 489/1.7=78, 3588/2.7=62...(13) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 9.6-16.9 HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 9.9-10.6 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 1 assignment used, quality = 1.00: * HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.9-2.5 488/1.7=75, 3588/2.7=60...(14) Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.85: H GLY 106 + H GLN 107 OK 85 99 100 86 2.5-2.7 4.7=59, 4.6/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.94: H ARG 108 + H GLN 107 OK 94 99 100 94 1.8-3.8 487=62, 4.0/1233=43...(11) Violated in 1 structures by 0.01 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 107 + H GLY 106 OK 100 100 100 100 2.5-2.7 4.7=100 HE21 GLN 107 + H GLY 106 OK 60 73 100 81 3.3-5.6 506/2.5=43, ~503=40...(4) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 104 + H GLN 105 OK 100 100 100 100 2.7-2.8 637=100, 3.3/1219=43...(12) H ALA 115 - H GLN 105 far 0 73 0 - 9.1-9.6 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 = 0.85: * H ARG 103 + H GLN 105 OK 85 87 100 98 3.8-4.0 486/637=73, 3.6/513=57...(8) H ILE 100 - H GLN 105 far 0 95 0 - 7.8-8.1 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 3.6-5.3 1591=92, 1587/3.9=73...(10) HA PRO 98 - HE21 GLN 105 far 2 63 3 - 6.2-8.4 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.5-10.7 Violated in 5 structures by 0.07 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.98: * HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 4.6-5.5 496/1.7=84, 1587/3.9=77...(10) HA PRO 98 - HE22 GLN 105 far 4 83 5 - 6.2-8.0 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.3-10.8 Violated in 15 structures by 0.27 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: * HA GLN 107 + H ARG 108 OK 95 95 100 100 2.3-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.8 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 - 8.0-10.5 Violated in 20 structures by 4.81 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.68: HA GLN 105 + H ARG 108 OK 68 95 95 76 3.1-6.0 3632/4.5=44, 527/491=28...(5) Violated in 1 structures by 0.09 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.74: * HD2 PRO 109 + H ARG 108 OK 74 78 100 95 3.2-3.8 4.8=53, 1.8/3709=51...(9) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.52: QA GLY 106 + HE22 GLN 107 OK 52 100 55 94 4.5-6.7 506/1.7=62, 4.4/504=48...(7) HA ALA 115 - HE22 GLN 107 poor 19 95 25 81 6.0-7.0 3937/3914=51...(4) HA GLN 105 - HE22 GLN 107 far 4 73 5 - 6.2-8.0 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 6.4-8.1 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 7.0-17.2 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.8-9.9 Violated in 19 structures by 1.28 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.99: * HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 5.3-5.8 1424/2.7=94, 508/1.7=91...(6) HA LEU 122 - HE22 GLN 107 far 0 76 0 - 6.9-9.0 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 7.2-8.5 Violated in 20 structures by 0.46 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.96: QA GLY 106 + HE21 GLN 107 OK 95 100 100 95 3.9-6.0 503/1.7=55, 4.4/508=51...(7) HA ALA 115 + HE21 GLN 107 OK 28 83 48 71 5.4-6.7 3937/3915=51...(3) HA GLN 105 - HE21 GLN 107 far 13 89 15 - 5.6-6.8 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 7.4-8.4 QA GLY 127 - HE21 GLN 107 far 0 97 0 - 8.1-17.0 Violated in 18 structures by 0.23 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.98: HA LEU 118 + HE21 GLN 107 OK 94 99 100 95 4.7-6.1 887/3915=75, 3.0/1239=64...(4) * HA ARG 103 + HE21 GLN 107 OK 61 100 100 61 3.7-5.6 4.4/1240=27, 3570/489=25...(4) Violated in 1 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.99: * HA GLN 107 + HE21 GLN 107 OK 99 99 100 99 4.1-4.8 1424/2.7=85, 504/1.7=65...(7) HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.2-7.3 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 8.3-9.8 Violated in 9 structures by 0.07 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 105 + H GLN 107 OK 99 99 100 99 3.8-4.4 3.7/1235=75, 3.6/528=74...(8) 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 2 assignments used, quality = 1.00: * HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.76: * H GLN 105 + HE22 GLN 107 OK 76 92 95 87 4.8-6.5 3.6/488=68, 4.6/1243=41...(5) Violated in 19 structures by 0.84 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: * HA ALA 102 + H GLN 105 OK 98 98 100 100 3.7-3.8 1594=69, 1587/1216=63...(11) HA PRO 98 - H GLN 105 far 0 83 0 - 8.0-8.3 HA GLU 99 - H GLN 105 far 0 97 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): 2 out of 2 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 OK 42 65 100 64 4.4-4.8 4.5/1216=34, 2.9/509=26...(5) 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 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.92: * HA GLN 101 + H GLN 105 OK 84 85 100 98 3.9-4.2 738/637=66, 4.9/513=45...(8) HD3 PRO 109 + H GLN 105 OK 49 85 100 58 4.9-5.7 3597/1219=31...(4) Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.82: * HA GLN 105 + HE21 GLN 105 OK 82 83 100 99 2.0-4.6 460/2.9=78, 520/1.7=66...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.3-9.9 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 9.0-10.8 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.2-10.4 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.5-11.2 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 5 99 5 - 5.9-11.3 Violated in 20 structures by 3.63 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.94: * HA GLN 105 + HE22 GLN 105 OK 94 95 100 100 3.6-5.1 460/2.9=94, 517/1.7=90...(7) HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.9-10.6 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.3-10.5 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 8.7-9.4 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.92: * HA LEU 93 + HE22 GLN 105 OK 87 97 100 90 3.7-6.5 881/1231=65, 4.0/1230=52...(6) HA2 GLY 94 + HE22 GLN 105 OK 37 92 100 40 4.4-5.7 2.9/433=29, 3302=15 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 4.5-4.8 1587/4.0=77, 513/4.6=66...(5) HA GLU 99 - H GLY 106 far 0 97 0 - 9.2-9.5 HA PRO 98 - H GLY 106 far 0 83 0 - 9.5-10.0 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 2 assignments used, quality = 1.00: * HA GLN 105 + H GLY 106 OK 100 100 100 100 3.5-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 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 2 assignments used, quality = 0.70: * HA VAL 104 + H GLY 106 OK 70 85 100 83 3.8-4.5 528/490=76, ~3609=20, 489/492=10 QA GLY 128 - H GLY 106 far 0 78 0 - 8.0-20.2 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.98: * HA GLN 107 + H GLN 107 OK 95 95 100 100 2.9-2.9 3.0=100 HA ARG 108 + H GLN 107 OK 62 71 98 90 4.1-4.9 3.0/491=52, 3617/1235=35...(10) 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 - 6.8-7.3 Violated in 20 structures by 2.85 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.97: HA GLN 105 + H GLN 107 OK 83 100 100 83 3.6-4.2 3.6/490=39, 500/491=29...(7) * QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.82: * HA VAL 104 + H GLN 107 OK 82 85 100 97 3.2-3.5 2.6/1235=70, 3.6/509=41...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 8.0-19.5 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.87: * HD3 PRO 109 + H GLN 107 OK 87 97 100 90 4.0-4.6 4.8/491=48, 3616/3.4=47...(9) Violated in 1 structures by 0.01 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 - H GLN 107 lone 7 87 73 11 4.8-6.9 ~3607=10 Violated in 19 structures by 1.27 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.83: H VAL 119 + H LEU 118 OK 83 100 100 83 2.5-2.6 3969/8239=27...(9) H VAL 119 - H ARG 123 far 0 46 0 - 5.9-6.5 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 2.7-2.8 599=100, 807/1312=42...(6) Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.5-2.5 631=85, 981/1294=50...(15) H GLN 59 - H ALA 417 far 0 85 0 - 7.3-7.9 H GLY 127 - H ALA 117 far 0 85 0 - 7.6-18.0 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 = 0.96: H GLU 114 + H ALA 115 OK 96 100 100 96 2.7-2.8 1277/3859=33...(17) H LEU 118 - H ALA 115 far 0 100 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 99 2.6-2.7 536=86, 543/534=34...(14) H GLY 110 - H GLU 114 far 0 100 0 - 6.4-6.5 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 2.6-2.7 535=99, 534/543=38...(14) H LEU 118 - H GLU 113 far 0 100 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.5-2.6 538=81, 560/553=41...(20) 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 2.5-2.6 537=99, 553/560=47...(20) H GLN 107 - H GLY 110 far 0 92 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.99: H GLU 114 + H GLY 110 OK 99 100 100 100 6.4-6.5 563/537=82, 534/540=62...(10) H LEU 118 - H GLY 110 far 0 98 0 - 8.9-9.3 Violated in 20 structures by 1.35 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.95: * H ALA 115 + H GLY 110 OK 95 95 100 100 5.2-5.5 566/537=78, 573/560=73...(16) H GLN 91 - H GLY 110 far 0 90 0 - 9.8-10.5 Violated in 20 structures by 0.19 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 114 + H SER 111 OK 100 100 100 100 4.2-4.2 563=100, 1277/3857=62...(11) H LEU 118 - H SER 111 far 0 100 0 - 8.3-8.6 Violated in 20 structures by 0.18 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 3.7-3.9 566=100, 534/563=66...(17) 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 4.0-4.1 534/535=83, 567/3.0=70...(14) H GLN 91 - H GLU 113 far 0 73 0 - 9.6-9.8 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, 565/543=71...(13) H LEU 89 - H GLU 113 far 0 100 0 - 6.5-6.7 H GLN 59 - H GLU 413 far 0 85 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + H GLU 113 OK 100 100 100 100 4.2-4.2 3.0/550=74, 3732/549=68...(8) 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 4 assignments used, quality = 1.00: * HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 94 100 100 95 3.8-3.8 1.8/549=57, 2.3/3812=31...(12) HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.9-8.0 HA LEU 62 - H GLU 413 far 0 83 0 - 8.3-9.1 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 5 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 90 92 100 98 2.3-4.2 1.8/550=72, 3.0/545=46...(12) HA GLN 82 - H GLU 113 far 0 68 0 - 7.6-9.3 HA GLN 59 - H GLU 413 far 0 76 0 - 7.8-8.5 HA PHE 92 - H GLU 113 far 0 93 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.7-2.7 3771/1268=43...(13) 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 = 0.95: * HB2 SER 111 + H GLU 113 OK 95 100 100 95 2.3-4.0 3736=53, 3.0/545=48...(6) Violated in 3 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: * HA PRO 109 + H SER 111 OK 96 97 100 100 4.0-4.1 2.3/1261=67, 560/537=67...(13) HA LEU 87 - H SER 111 far 0 78 0 - 8.9-9.8 Violated in 20 structures by 0.15 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.96: * HB2 SER 111 + H SER 111 OK 96 100 100 96 2.8-4.0 4.1=75, 1.8/557=37...(8) HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.3 HA GLN 107 - H SER 111 far 0 90 0 - 9.6-10.4 Violated in 7 structures by 0.10 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 - 5.8-6.0 HA GLU 85 - H SER 111 far 0 98 0 - 8.9-9.2 Violated in 20 structures by 1.74 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 111 + H SER 111 OK 99 100 100 99 3.0-4.0 4.1=86, 1.8/554=79...(9) HA PRO 112 + H SER 111 OK 85 93 100 91 4.9-5.0 3804/566=37...(9) HA GLN 105 - H SER 111 far 0 83 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.2-3.3 3.5=100 HD3 PRO 112 + H SER 111 OK 92 97 100 95 4.9-4.9 4.8=44, 4.6/554=34...(9) HA GLU 113 - H SER 111 far 0 87 0 - 7.1-7.1 HA VAL 104 - H SER 111 far 0 85 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.8-5.1 2.9/537=96, ~3722=50...(8) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 109 + H GLY 110 OK 94 97 100 98 3.6-3.6 3693=75, 2.3/1255=38...(14) HA LEU 87 - H GLY 110 far 0 78 0 - 9.5-10.7 Violated in 20 structures by 0.51 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.94: * HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.9-2.9 2.9=100 HA ARG 108 + H GLY 110 OK 35 85 100 41 3.6-3.9 4.9/560=31, 3.0/1256=10 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.3-2.3 2.9=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.9-7.1 HA VAL 104 - H GLY 110 far 0 85 0 - 7.6-7.9 HA GLU 113 - H GLY 110 far 0 87 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H GLU 114 OK 100 100 100 100 4.2-4.2 541=94, 3857/1277=60...(11) Violated in 20 structures by 0.26 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 113 + H ALA 115 OK 100 100 100 100 4.0-4.1 543=80, 535/534=74...(14) H GLY 110 + H ALA 115 OK 96 97 100 100 5.2-5.5 537/566=58, 3693/573=53...(16) 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 2.6-2.7 630=59, 982/3.1=48...(17) H LEU 89 - H ALA 115 far 0 100 0 - 8.0-8.3 H GLN 59 - H ALA 415 far 0 85 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H SER 111 + H ALA 115 OK 100 100 100 100 3.7-3.9 542=86, 563/534=61...(17) H GLN 107 - H ALA 115 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 113 + H ALA 115 OK 99 100 100 99 4.6-4.6 3.5/534=70, 3842/1285=59...(9) HD3 PRO 112 - H ALA 115 far 0 100 0 - 6.0-6.2 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.8-7.1 HA VAL 104 - H ALA 115 far 0 100 0 - 7.2-7.5 Violated in 20 structures by 0.56 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 5 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 - 5.3-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 6.0-6.3 HA GLN 105 - H ALA 115 far 0 73 0 - 8.8-9.4 HA GLN 59 - H ALA 415 far 0 99 0 - 8.8-9.4 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 - 8.6-9.1 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 4 assignments used, quality = 1.00: * HA GLU 113 + H GLU 114 OK 100 100 100 100 3.6-3.6 3.5=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.7-5.8 HA2 GLY 110 - H GLU 114 far 0 71 0 - 7.3-7.4 HA VAL 104 - H GLU 114 far 0 100 0 - 9.6-9.9 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 4.9-5.0 2.9/563=88, 545/535=73...(7) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + H ALA 115 OK 100 100 100 100 4.4-4.7 2.3/1283=89, 2.3/3704=81...(13) Violated in 20 structures by 0.24 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 2 assignments used, quality = 0.71: H LEU 118 + H ALA 117 OK 71 100 100 71 2.5-2.5 1694/1695=38, 4.6=16...(10) H GLU 114 - H ALA 117 far 0 98 0 - 4.8-4.8 Violated in 0 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.69: * HA GLU 113 + H ALA 117 OK 69 71 100 98 4.5-4.6 1623/1294=76...(6) QA GLY 128 - H ALA 117 far 2 92 3 - 4.5-17.5 HA VAL 104 - H ALA 117 far 0 68 0 - 7.9-8.2 HD3 PRO 58 - H ALA 417 far 0 99 0 - 8.1-8.8 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.4-9.5 Violated in 20 structures by 0.34 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 3.5-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 100 97 4.1-4.1 2.1/1295=70, 3.6/533=58...(11) HA LEU 89 - H ALA 117 far 0 76 0 - 9.1-9.3 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 = 0.67: * HA GLU 114 + H ALA 117 OK 67 73 100 91 3.3-3.4 3874/533=41, 5.0/1295=32...(8) HD2 PRO 58 - H ALA 417 far 0 83 0 - 8.0-8.8 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.7-8.8 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 1 assignment used, quality = 0.96: * HA ALA 117 + H ALA 117 OK 96 96 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.82: * H ARG 44 + H ALA 42 OK 82 87 100 95 3.8-4.1 160/3.6=61, 121/4.4=51...(7) Violated in 0 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.99: * HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 3.0=100 HA2 GLY 39 - H ALA 42 poor 13 97 23 59 4.6-4.9 1504/3.0=31, ~1510=20...(4) HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.3 HA LEU 68 - H ALA 42 far 0 92 0 - 9.3-10.7 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 4.7-4.9 3973/1312=86, 131=67...(11) Violated in 1 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.96: * HA ALA 116 + H VAL 119 OK 82 87 100 95 3.5-3.6 2.1/1660=61...(9) HA ALA 115 + H VAL 119 OK 80 99 100 80 4.3-4.5 586/531=30, 5.0/1660=29...(8) HA GLN 59 - H VAL 419 far 0 95 0 - 8.3-9.4 QA GLY 127 - H VAL 119 far 0 71 0 - 8.8-15.1 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 3 assignments used, quality = 0.92: * HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 8.8-9.6 HA ARG 103 - H VAL 119 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.99: * HA ALA 115 + H LEU 118 OK 94 99 100 95 3.4-3.5 3942/3921=52...(9) HA ALA 116 + H LEU 118 OK 79 87 100 91 4.0-4.1 3.6/574=66, 584/531=31...(7) QA GLY 127 - H ARG 123 far 0 27 0 - 7.2-12.1 QA GLY 127 - H LEU 118 far 0 71 0 - 7.8-16.4 HA ALA 116 - H ARG 123 far 0 35 0 - 8.3-8.9 HA GLN 59 - H LEU 418 far 0 95 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 HA3 GLY 57 - H GLY 427 far 0 83 0 - 6.3-17.7 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: * QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 lone 0 100 50 1 3.3-10.2 HA GLN 59 - H GLY 427 far 0 76 0 - 9.1-20.3 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 1.9-4.6 3.0/605=72, 590=68...(6) Violated in 8 structures by 0.17 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 1.9-4.6 589=99, 605/3.0=85...(7) Violated in 1 structures by 0.01 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.94: * H ARG 123 + H ARG 124 OK 94 96 100 99 2.4-3.8 609=95, 4048/4.0=44...(7) H LEU 118 - H ARG 124 far 0 89 0 - 9.1-11.6 Violated in 4 structures by 0.03 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.4-2.6 617=82, 1319/1326=34...(11) H VAL 104 - H LEU 122 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 97 2.3-2.5 603=75, 3985/3.0=33...(8) H LEU 118 - H LEU 122 far 0 89 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H LEU 122 OK 100 100 100 100 3.9-4.2 597/592=82, 3.6/616=69...(7) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H GLY 121 OK 100 100 100 100 2.6-2.8 597=100, 1494/1493=45...(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 3 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.6-2.8 596=79, 1493/1494=39...(8) H ALA 115 - H ASP 120 far 0 73 0 - 8.2-8.3 H VAL 104 - H ASP 120 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 98 2.7-2.8 532=91, 3969/807=39...(6) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD3 PRO 58 - H ALA 55 far 0 76 0 - 6.8-7.1 QA GLY 128 - H ALA 355 far 0 100 0 - 7.1-20.6 HD2 PRO 97 - H ALA 355 far 0 83 0 - 8.6-9.8 HD2 PRO 126 - H ALA 355 far 0 90 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - H ALA 55 far 0 92 0 - 9.7-10.2 HA PRO 97 - H ALA 355 far 0 68 0 - 9.8-11.1 Violated in 20 structures by 5.18 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 122 + H ARG 123 OK 100 100 100 100 2.3-2.5 593=96, 3.0/3985=48...(8) HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.8-7.6 H LEU 122 - H LEU 118 far 0 46 0 - 6.2-6.6 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: * HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.87: HA ARG 124 + H GLU 125 OK 87 97 100 90 2.1-3.6 3.6=67, 3.0/589=38...(4) Violated in 11 structures by 0.23 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.81: * HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.9-4.8 4.8=96, 4083/3.0=75...(8) HD3 PRO 58 - H GLU 425 far 0 93 0 - 7.5-11.1 HA GLU 54 - H GLU 425 far 0 57 0 - 9.3-13.0 Violated in 4 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.96: HA ARG 123 + H ARG 124 OK 86 93 100 92 2.4-3.5 3.6=81, 2.9/609=48...(6) * HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.97: H ARG 124 + H ARG 123 OK 97 99 100 97 2.4-3.8 591=90, 4.0/4048=42...(7) H ARG 108 - H LEU 118 far 0 43 0 - 8.2-9.5 H ARG 124 - H LEU 118 far 0 45 0 - 9.1-11.6 Violated in 4 structures by 0.04 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.96: * HA ASP 120 + H ARG 123 OK 96 99 100 97 3.4-3.8 4031/4048=55, 614/593=54...(5) HA GLU 125 - H ARG 123 far 2 85 3 - 5.6-8.6 HA ASP 120 - H LEU 118 far 0 45 0 - 6.7-6.8 HA GLU 125 - H LEU 118 far 0 34 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 122 + H ARG 123 OK 93 100 100 93 3.5-3.6 3985=58, 3.0/593=44...(11) * HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 2.9=100 HA LEU 122 - H LEU 118 far 0 46 0 - 8.6-9.1 HB2 SER 111 - H LEU 118 far 0 46 0 - 9.0-10.7 HA GLN 107 - H LEU 118 far 0 37 0 - 9.2-10.4 HA ARG 108 - H LEU 118 far 0 46 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: * QD ARG 123 + H ARG 123 OK 99 99 100 100 2.4-4.0 2.6/4048=89, 2.5/3565=79...(11) QD ARG 123 - H LEU 118 far 0 45 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 122 + H LEU 122 OK 99 99 100 100 2.9-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 120 + H LEU 122 OK 99 100 100 99 3.7-4.3 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 7 68 10 - 4.8-9.4 Violated in 2 structures by 0.01 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.7-2.9 2.9=100 QA GLY 127 - H LEU 122 far 0 100 0 - 6.2-11.3 HA ALA 115 - H LEU 122 far 0 63 0 - 8.7-9.3 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 3.2-3.6 4006/3995=55...(11) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 122 + H GLY 121 OK 100 100 100 100 2.4-2.6 592=100, 1326/1319=39...(11) HE21 GLN 59 - H GLY 421 far 0 60 0 - 6.4-9.4 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: * HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.91: * HA LEU 118 + H GLY 121 OK 91 99 100 92 3.3-3.5 1857=65, 4004/1318=35...(6) HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.9-9.8 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 4 assignments used, quality = 0.83: * QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 5.9-12.8 HA ALA 115 - H GLY 121 far 0 83 0 - 7.9-8.1 HA GLN 59 - H GLY 421 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + H GLY 121 OK 100 100 100 100 4.1-4.3 3.6/597=76, 616/592=74...(9) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: * HA ASP 120 + H ASP 120 OK 99 99 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.90: * HA ALA 116 + H ASP 120 OK 90 100 100 91 4.2-4.3 3960/3968=53...(5) HA ALA 115 - H ASP 120 far 0 89 0 - 6.7-6.9 Violated in 20 structures by 0.18 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.60: * HA ALA 117 + H ASP 120 OK 60 87 100 69 3.7-3.8 3905=34, 3899/4.1=34 Violated in 20 structures by 0.19 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 120 + H VAL 119 OK 96 100 100 96 5.3-5.4 3.0/599=89, 1761/3979=59 HA GLU 125 - H VAL 119 far 0 68 0 - 9.0-14.0 Violated in 20 structures by 0.65 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.83: * HZ PHE 92 + H VAL 119 OK 70 71 100 99 4.8-4.9 2.2/582=68, 174/3969=59...(10) HE22 GLN 59 + H VAL 419 OK 42 100 55 76 5.1-8.1 856/1660=66...(5) HE22 GLN 107 - H VAL 119 poor 17 89 48 40 5.6-6.9 3914/1313=21...(4) QD PHE 92 - H VAL 119 far 0 100 0 - 6.7-6.9 H LEU 96 - H VAL 119 far 0 87 0 - 9.0-9.3 Violated in 10 structures by 0.07 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.99: * HZ PHE 92 + H ASP 120 OK 99 100 100 100 5.4-5.6 174/807=84, 181/806=81...(5) HE22 GLN 59 - H ASP 420 poor 18 65 68 40 3.3-7.6 868/3905=24, 3966/3968=8...(4) HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.5-9.0 Violated in 20 structures by 0.22 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 5 assignments used, quality = 1.00: * H ALA 115 + H ALA 116 OK 100 100 100 100 2.6-2.7 565=100, 3.1/982=52...(17) H ARG 70 + H LEU 68 OK 48 65 100 73 3.8-4.0 196/3.6=33, 194/4.4=29...(7) H GLY 121 - H ALA 116 far 0 90 0 - 8.1-8.3 H GLY 128 - H ALA 116 far 0 97 0 - 9.0-19.2 H VAL 104 - H ALA 116 far 0 90 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.5 533=100, 1294/981=55...(16) H ALA 61 - H ALA 416 far 0 73 0 - 9.3-9.9 H GLU 90 - H ALA 116 far 0 87 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 113 + H ALA 116 OK 100 100 100 100 4.6-4.7 544=100, 543/565=72...(13) H GLY 110 - H ALA 116 far 0 99 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 4.8-7.2 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.7-2.8 494=97, 1219/3.3=42...(12) H GLY 39 - H GLU 41 far 0 85 0 - 5.7-5.9 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 2.9-3.0 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 2.3-2.5 3.0=100 HA ALA 43 - H GLY 39 far 0 78 0 - 6.7-7.9 HA ALA 42 - H GLY 39 far 0 97 0 - 7.1-7.6 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 = 0.76: QD PRO 38 + H GLY 39 OK 76 81 100 94 2.7-2.8 2.9/644=45, 2.0/645=40...(10) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: * HD3 PRO 40 + H GLY 39 OK 99 100 100 100 4.2-4.4 1501/3.0=65, 1506/3.0=64...(13) Violated in 20 structures by 0.46 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.86: * HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.2-4.1 1.8/643=77, 4.3/640=69...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 8.6-9.9 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 2.1-4.6 1.8/642=84, 1476/640=73...(4) Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.7-3.8 4.4=95, 2.9/640=75...(9) HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.5-6.6 HG3 GLU 76 - H GLY 39 far 0 98 0 - 10.0-13.9 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 = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 2.8-3.0 2.0/640=77, 3/3.6=60...(11) HB3 PRO 38 + H GLY 39 OK 62 63 100 98 4.3-4.4 4.4=67, 2.9/640=63...(9) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.0-8.9 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 4.0-4.4 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; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + H ARG 44 OK 100 100 100 100 4.2-5.0 54=87, 223/3.7=80...(10) Violated in 4 structures by 0.04 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.81: HD1 TRP 72 + HE ARG 44 OK 81 97 85 98 3.5-6.6 1832/2.9=53, 52/650=46...(7) H LEU 86 - HE ARG 44 far 0 100 0 - 7.1-12.5 HZ PHE 47 - HE ARG 44 far 0 99 0 - 9.3-11.8 Violated in 18 structures by 0.79 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 = 0.68: * HA GLU 41 + HE ARG 44 OK 68 100 100 69 2.9-5.2 52/648=52, 128/6.9=34 Violated in 3 structures by 0.03 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 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 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 - 7.3-10.1 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 3 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 far 10 65 15 - 5.3-9.2 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 8.0-11.9 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 9.3-16.7 Violated in 20 structures by 1.81 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 108 - HE ARG 44 far 0 71 0 - 7.3-11.0 HB3 ARG 78 - HE ARG 44 far 0 71 0 - 9.8-15.3 Violated in 20 structures by 3.41 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: * HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-4.1 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 6.00 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 2.1-3.4 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 99 5.1-5.3 3.0/397=90, 2487/668=56...(9) Violated in 20 structures by 0.30 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: * HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.2-10.1 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): 2 out of 3 assignments used, quality = 1.00: * QD ARG 46 + H ARG 46 OK 100 100 100 100 2.0-3.1 2.9/664=78, 2.1/1961=63...(13) HB2 PHE 47 + H ARG 46 OK 52 81 70 93 5.0-5.4 4.0/397=50, 3.0/658=40...(10) HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.92: HB3 PHE 47 + H ARG 46 OK 87 89 100 98 4.4-4.8 4.0/397=68, 3.0/658=58...(9) HB2 CYS 49 + H ARG 46 OK 40 60 100 66 4.3-5.1 ~2003=43, 2002/3.0=34, 675/397=9 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 44 + H ARG 46 OK 99 100 100 99 4.3-4.9 3.6/126=78, 3.0/127=71...(8) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.4-7.2 QB PRO 40 - H ARG 46 far 0 100 0 - 8.3-8.8 Violated in 7 structures by 0.03 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.93: * QB ARG 46 + H ARG 46 OK 93 99 100 94 2.1-2.3 3.5=55, 2.1/1961=31...(15) 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 2.4-3.9 1.8/667=64, 1872=50...(10) QB ARG 48 - H ARG 46 far 2 89 3 - 4.9-5.6 Violated in 5 structures by 0.13 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 4 assignments used, quality = 1.00: HG LEU 45 + H ARG 46 OK 92 95 100 97 1.9-4.8 3.0/665=50, 3.0/667=45...(11) * QG ARG 46 + H ARG 46 OK 83 85 100 98 3.0-3.4 2.1/664=77, 4.4=43...(10) QB ALA 43 + H ARG 46 OK 75 85 100 88 4.5-4.7 1627/3.5=33, 3.7/127=29...(9) QG ARG 48 - H ARG 46 far 0 97 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.86: HB3 LEU 45 + H ARG 46 OK 86 87 100 99 3.1-3.8 1.8/665=81, 4.4=58...(8) Violated in 5 structures by 0.01 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.42: * QD2 LEU 68 + H ARG 46 OK 42 95 45 99 4.9-6.5 2505/3.5=73, 2532=64...(9) HG LEU 65 - H ARG 46 far 0 78 0 - 9.8-10.5 Violated in 20 structures by 1.22 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 2.4-4.5 1952=94, 3.1/665=76...(10) HG LEU 73 - H ARG 46 far 0 65 0 - 10.0-10.9 Violated in 12 structures by 0.05 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.7-4.7 3.1/665=76, 2.1/669=73...(10) QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.3-10.4 QD1 LEU 87 - H ARG 346 far 0 89 0 - 9.3-9.7 Violated in 15 structures by 0.23 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: * HA ARG 46 + H PHE 47 OK 81 81 100 100 3.5-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.3-9.3 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 = 0.93: * HA LEU 45 + H PHE 47 OK 93 97 100 96 4.2-4.7 3.6/397=87, 1958/132=66...(4) HA ARG 66 - H PHE 47 far 0 68 0 - 9.6-9.9 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 2.7-2.8 4.0=73, 1.8/675=62...(13) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.2-5.6 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 2.3-2.4 4.0=77, 1.8/674=75...(12) HB2 CYS 49 - H PHE 47 poor 13 60 63 34 4.6-5.6 2002/3.6=19, 662/397=12 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.84: * HA ARG 44 + H PHE 47 OK 70 76 100 92 3.5-3.9 745/132=48, 1846=42...(8) HB3 TRP 72 + H PHE 47 OK 48 99 85 57 5.3-5.9 1976/674=41, 2633/678=18 QB PRO 40 - H PHE 47 far 0 83 0 - 8.4-9.1 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 = 0.89: QB ARG 46 + H PHE 47 OK 89 93 100 96 2.5-2.8 4.0=71, 3.5/397=52...(9) HB2 LEU 65 - H PHE 47 far 0 99 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 3 out of 5 assignments used, quality = 0.98: * QB ALA 43 + H PHE 47 OK 86 96 100 90 4.1-4.3 1627/677=54, 1653/397=40...(7) QG ARG 46 + H PHE 47 OK 67 68 100 98 4.4-4.5 2.1/677=83, 4.7=65...(5) QG ARG 48 + H PHE 47 OK 56 100 73 77 4.2-6.2 747/132=57, 1987/131=33...(4) HG LEU 45 - H PHE 47 poor 13 99 25 51 4.4-6.7 758/673=36, 666/397=24 QB ALA 95 - H PHE 347 far 0 98 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - H PHE 347 far 0 97 0 - 7.6-9.1 Violated in 20 structures by 4.42 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 96 100 100 96 4.1-4.7 3.6/124=54, 1875/685=45...(9) * HA ALA 42 + H LEU 45 OK 85 90 100 94 3.5-3.7 1581/688=52, 1583/685=37...(9) HA LEU 68 - H LEU 45 far 0 73 0 - 8.2-8.8 HA2 GLY 39 - H LEU 45 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.88: QD ARG 46 + H LEU 45 OK 88 90 100 97 3.8-4.8 2.9/684=84, 1962/125=60...(9) HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.9-9.6 HA LEU 73 - H LEU 45 far 0 100 0 - 9.8-10.4 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 8 65 13 - 5.5-6.2 QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.92: QB ARG 46 + H LEU 45 OK 92 99 100 93 4.4-4.5 664/126=74, 2.9/682=45...(6) Violated in 20 structures by 0.34 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.97: * HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.1-3.6 3.7=73, 1.8/687=47...(17) QB ARG 48 - H LEU 45 far 0 89 0 - 4.9-5.4 Violated in 5 structures by 0.06 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.97: * HG LEU 45 + H LEU 45 OK 94 95 100 99 2.0-3.0 1949=62, 2.1/688=51...(14) QB ALA 43 + H LEU 45 OK 48 85 75 76 4.4-4.9 3.7/124=35, 2.1/680=26...(8) QG ARG 48 - H LEU 45 far 0 97 0 - 4.9-6.8 QG ARG 46 - H LEU 45 far 0 85 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 2 out of 2 assignments used, quality = 0.79: * HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.3-3.6 3.7=86, 1.8/685=77...(12) QB ALA 42 + H LEU 45 OK 28 63 100 44 4.5-4.9 2.1/680=27, 4.7/686=11...(4) Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 45 + H LEU 45 OK 96 96 100 100 3.5-4.0 2.1/1949=70, 2.1/690=67...(12) Violated in 5 structures by 0.04 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.65: * QD2 LEU 45 + H LEU 45 OK 65 65 100 100 3.2-4.0 2.1/1949=73, 2.1/688=73...(11) QD1 LEU 87 - H LEU 345 far 0 89 0 - 9.0-9.3 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.7-11.6 QD2 LEU 89 - H LEU 45 far 0 85 0 - 9.7-14.7 Violated in 7 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 = 0.93: HG3 ARG 44 + H LEU 45 OK 93 100 100 93 4.2-5.1 1.8/1850=76, 707/124=61...(5) Violated in 2 structures by 0.01 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.98: * HA TRP 72 + H ALA 43 OK 98 99 100 99 4.0-4.7 1632/697=93, ~1652=46...(10) 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 96 3.8-4.5 ~1627=54, ~1584=50...(7) HA LEU 73 - H ALA 43 far 0 100 0 - 8.6-9.3 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 97 100 100 97 5.1-5.4 3.0/121=82, ~1655=39...(8) QB PRO 40 + H ALA 43 OK 96 100 100 96 4.6-5.1 2.2/740=80, ~1631=50...(6) * HB3 TRP 72 + H ALA 43 OK 62 65 100 95 4.9-5.6 3.0/693=56, ~2635=43...(7) 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 1 57 3 - 6.3-7.5 Violated in 20 structures by 2.18 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 3.1=99, 1655/121=34...(10) HG LEU 45 - H ALA 43 far 2 99 3 - 4.3-6.5 QG ARG 74 - H ALA 43 far 0 78 0 - 6.4-9.2 QG ARG 48 - H ALA 43 far 0 97 0 - 8.0-10.0 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 = 0.74: QB ALA 42 + H ALA 43 OK 74 83 100 89 2.3-2.9 3.7=60, 700/4.4=30...(7) HG3 ARG 78 - H ALA 43 far 0 90 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 86 90 100 95 3.5-3.6 3.6=75, 2.1/698=66...(8) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.4-5.9 HA LEU 68 - H ALA 43 far 0 73 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.82: * QB ALA 42 + H ALA 42 OK 82 95 100 87 2.0-2.2 3.0=80, 698/4.4=21...(5) HG3 ARG 78 - H ALA 42 far 0 76 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.65: HB3 GLU 41 + H ALA 42 OK 65 100 100 65 3.1-4.2 4.5=50, 733/4.6=26, ~1585=4 QB ARG 48 - H ALA 42 far 0 89 0 - 9.2-9.9 HG LEU 86 - H ALA 42 far 0 99 0 - 10.0-13.3 Violated in 19 structures by 0.41 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.42: QB PRO 40 + H ALA 42 OK 42 95 100 44 4.7-4.9 695/4.4=20, 703/579=16...(4) HA ARG 44 - H ALA 42 far 0 90 0 - 6.6-6.9 HB3 TRP 72 - H ALA 42 far 0 93 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 3 out of 5 assignments used, quality = 0.98: HB3 TRP 72 + H ARG 44 OK 80 99 100 81 3.3-4.0 2633/1655=39, 3.9/54=37...(11) * HA ARG 44 + H ARG 44 OK 73 73 100 100 2.8-2.8 3.0=100 QB PRO 40 + H ARG 44 OK 54 81 100 67 4.4-5.2 702/579=25, 1567/647=24...(8) QB TYR 52 - H GLU 54 far 6 47 13 - 4.4-5.9 HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 44 + H ARG 44 OK 100 100 100 100 4.6-5.9 1.8/706=92, 4.0/710=79...(8) QD ARG 74 - H ARG 44 far 5 98 5 - 6.7-9.9 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.7-12.4 Violated in 19 structures by 0.55 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 4.5-5.7 4.0/710=67, 1.8/705=66...(9) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.3-8.0 HB3 ASP 37 - H ARG 44 far 0 95 0 - 9.3-11.5 Violated in 7 structures by 0.07 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 3.3-4.5 5.0=86, 3.0/710=83...(13) 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 2.4-2.8 4.1=91, 1.8/710=81...(13) QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.8-7.4 QD2 LEU 62 - H GLU 54 far 0 77 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.83: * HG2 ARG 44 + H ARG 44 OK 83 83 100 100 3.5-4.6 5.0=85, 3.0/710=83...(10) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.8-11.4 QD2 LEU 65 - H GLU 54 far 0 49 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: * HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-2.6 4.1=75, 1.8/708=67...(9) HG3 ARG 78 - H ARG 44 far 0 100 0 - 9.1-13.8 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 2.8-2.8 2.9=100 HD2 PRO 97 - H GLU 354 far 0 98 0 - 6.1-7.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.5-7.0 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.9-7.3 HA ARG 48 - H ARG 44 far 0 80 0 - 8.4-8.8 HD3 PRO 98 - H GLU 354 far 0 99 0 - 8.6-10.5 QA GLY 128 - H GLU 354 far 0 97 0 - 9.3-19.9 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 3 out of 5 assignments used, quality = 0.93: * QD ARG 46 + H ARG 44 OK 68 81 100 84 4.7-5.2 682/124=35, 694/121=33...(6) HB2 PHE 47 + H ARG 44 OK 58 72 100 81 5.2-5.9 ~1809=46, 1810/3.0=45...(5) HD3 PRO 97 + H GLU 354 OK 50 76 100 66 4.7-6.1 241/61=33, 228/59=25...(4) HA LEU 73 - H ARG 44 far 0 53 0 - 7.5-8.1 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.8-10.3 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 2.1-2.7 3.4=100 HB3 PRO 97 - H GLU 354 far 0 83 0 - 5.4-7.2 HG LEU 68 - H ARG 44 far 0 51 0 - 7.8-9.5 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.76: * HB2 ARG 44 + H ARG 44 OK 76 81 100 94 2.1-2.6 4.1=63, 1.8/708=39...(9) HB3 LEU 68 - H ARG 44 far 0 65 0 - 6.5-7.7 HG3 ARG 78 - H ARG 44 far 0 65 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 2 out of 6 assignments used, quality = 0.85: QB ALA 43 + H ARG 44 OK 80 82 100 98 2.4-2.8 1655=85, 697/121=47...(13) HG LEU 45 + H ARG 44 OK 23 79 50 58 3.7-5.3 1949/124=37, 1825/4.1=10...(6) QG ARG 48 - H ARG 44 far 0 76 0 - 5.8-7.9 QB ALA 95 - H GLU 354 far 0 100 0 - 6.5-7.3 QG ARG 74 - H ARG 44 far 0 60 0 - 6.6-9.4 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 5.58 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.97: * HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.2 3.6=88, 3.4/2093=21...(10) HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.9-6.1 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.0-7.3 HA THR 56 - H GLU 54 far 0 87 0 - 7.2-7.4 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 2.8-2.8 2.9=100 HD2 PRO 97 - H GLU 354 far 0 69 0 - 6.1-7.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.5-7.0 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.9-7.3 HA ARG 48 - H ARG 44 far 0 100 0 - 8.4-8.8 HD3 PRO 98 - H GLU 354 far 0 82 0 - 8.6-10.5 QA GLY 128 - H GLU 354 far 0 81 0 - 9.3-19.9 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 93 100 100 93 4.1-4.5 3.6/121=58, 3.0/579=53...(8) HA LEU 96 - H GLU 354 far 0 80 0 - 5.9-7.1 HA LEU 68 - H ARG 44 far 0 99 0 - 7.1-7.9 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: * HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.2 3.6=97, 2182/2.9=22...(10) HA THR 56 - H GLU 54 far 0 81 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.8 1655=97, 697/121=48...(12) HG LEU 45 + H ARG 44 OK 51 99 78 66 3.7-5.3 1949/124=42, 3.0/1343=17...(6) QG ARG 48 - H ARG 44 far 0 97 0 - 5.8-7.9 QB ALA 95 - H GLU 354 far 0 81 0 - 6.5-7.3 QG ARG 74 - H ARG 44 far 0 81 0 - 6.6-9.4 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 3 assignments used, quality = 1.00: * HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.1-7.3 HA2 GLY 110 - H GLU 41 far 0 70 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.93: * QD1 LEU 96 + H VAL 104 OK 93 96 98 100 4.3-4.4 3591/3.3=79, 3589/728=71...(12) Violated in 2 structures by 0.11 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 3 out of 8 assignments used, quality = 0.99: * QQG VAL 104 + H VAL 104 OK 95 97 100 97 1.8-1.9 3.3=60, 1.9/728=60...(15) QG2 ILE 100 + H VAL 104 OK 61 87 100 70 3.4-3.7 3.2/737=19, 1609/725=19...(11) QD1 LEU 122 + H VAL 104 OK 45 95 100 48 3.3-4.2 4007/3561=17...(7) QD2 LEU 122 - H VAL 104 far 0 93 0 - 5.0-5.8 QD2 LEU 86 - H GLU 41 far 0 82 0 - 6.1-8.3 QD1 ILE 100 - H VAL 104 far 0 100 0 - 6.4-6.7 QG2 VAL 77 - H GLU 41 far 0 84 0 - 6.8-10.1 QG1 VAL 77 - H GLU 41 far 0 62 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 3 out of 3 assignments used, quality = 1.00: QB ALA 102 + H VAL 104 OK 97 100 100 97 4.9-5.0 242/486=66, 3558/3.6=48...(8) HB3 LEU 118 + H VAL 104 OK 74 83 100 89 5.0-5.2 3586/3.0=34, 3593/3.3=26...(10) QB ALA 42 + H GLU 41 OK 36 85 100 43 4.2-4.4 700/4.6=43 Violated in 20 structures by 0.12 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 87 100 100 87 2.6-2.7 3576=50, 1.9/3582=42...(8) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.7-6.0 HB2 PRO 109 - H VAL 104 far 0 71 0 - 8.8-9.0 QB ARG 123 - H VAL 104 far 0 99 0 - 9.1-10.5 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.5-19.2 Violated in 0 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.81: * QD ARG 103 + H VAL 104 OK 81 81 100 100 4.1-4.9 3561=91, 3552/3.6=71...(13) QD ARG 46 - H GLU 41 far 0 85 0 - 7.3-7.7 HA LEU 73 - H GLU 41 far 0 100 0 - 8.4-9.3 HD3 PRO 97 - H VAL 104 far 0 85 0 - 8.8-9.0 Violated in 17 structures by 0.15 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.2 4.0=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 6.9-7.7 HA ARG 44 - H GLU 41 far 0 87 0 - 7.2-7.6 HD3 ARG 78 - H GLU 41 far 0 81 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 2 out of 6 assignments used, quality = 0.96: * HB3 GLU 41 + H GLU 41 OK 93 96 100 97 2.3-3.4 1.8/736=74, 3.9=52...(6) HG2 ARG 103 + H VAL 104 OK 39 54 88 83 3.8-4.7 3.0/3569=34, 2.5/3561=31...(10) HB ILE 100 - H VAL 104 far 0 83 0 - 5.6-5.8 HG LEU 86 - H GLU 41 far 0 100 0 - 8.3-11.5 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.0-10.5 HG2 ARG 123 - H VAL 104 far 0 75 0 - 9.0-11.9 Violated in 1 structures by 0.01 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.98: * HG2 GLU 41 + H GLU 41 OK 97 100 100 97 2.0-3.7 1.8/735=65, 26/736=65...(5) QB GLN 107 + H VAL 104 OK 29 62 85 56 4.4-6.2 ~3588=20, 3935/3922=16...(6) QG GLU 99 - H VAL 104 far 0 68 0 - 6.7-7.2 Violated in 4 structures by 0.02 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.96: * HG3 GLU 41 + H GLU 41 OK 96 100 100 96 2.1-3.7 3.0/736=64, 1.8/734=60...(5) HB VAL 77 - H GLU 41 far 0 99 0 - 9.1-12.4 HG3 PRO 58 - H VAL 404 far 0 85 0 - 9.9-11.0 Violated in 9 structures by 0.04 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 8 assignments used, quality = 0.89: * HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.1-3.6 3.9=45, 1.8/733=44...(5) HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.7-5.9 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.9-6.1 QG PRO 38 - H GLU 41 far 0 98 0 - 6.6-6.7 QB GLU 99 - H VAL 104 far 0 81 0 - 7.4-7.8 HB3 PRO 38 - H GLU 41 far 0 71 0 - 8.4-8.8 HB3 PRO 58 - H VAL 404 far 0 64 0 - 9.4-10.4 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.9-10.2 Violated in 19 structures by 0.54 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.66: * HA ILE 100 + H VAL 104 OK 66 79 100 84 4.0-4.3 3455/4.7=36...(9) HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.2 Violated in 20 structures by 0.36 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.88: * HA GLN 101 + H VAL 104 OK 88 90 100 98 3.5-3.7 3526=69, 3331/725=39...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.0-6.4 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 LEU 118 - H VAL 104 far 0 93 0 - 7.0-7.2 HA GLU 99 - H VAL 104 far 0 65 0 - 7.1-7.4 HA PRO 98 - H VAL 104 far 0 89 0 - 7.9-8.2 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 = 0.75: * HA PRO 40 + H ALA 43 OK 75 89 100 85 3.2-3.7 1631/697=75, 2.2/695=24...(5) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.87: * HA ARG 48 + H ARG 48 OK 87 87 100 100 2.9-2.9 3.0=100 HA3 GLY 94 - H ARG 348 far 0 63 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 3.9-4.1 1.8/743=68, 4.6=68...(7) HB2 PHE 50 + H ARG 48 OK 38 89 90 48 5.2-5.6 2026/135=30, 297/137=15 QD ARG 46 - H ARG 48 far 4 78 5 - 5.4-6.4 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 99 2.5-2.9 4.6=84, 1.8/742=61...(6) Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + H ARG 48 OK 99 100 100 99 2.5-4.4 2.1/747=86, 1173/3.0=70...(5) Violated in 2 structures by 0.02 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.66: * HA ARG 44 + H ARG 48 OK 66 87 100 76 3.9-4.4 1846/132=41, 1809/4.6=38 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.4-7.3 QB PRO 40 - H ARG 48 far 0 92 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: * QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.5 3.4=100 HG LEU 87 - H ARG 348 far 0 93 0 - 9.1-11.0 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.96: * QG ARG 48 + H ARG 48 OK 96 99 100 96 2.2-3.8 4.4=56, 2.1/744=52...(9) HG LEU 45 - H ARG 48 far 0 98 0 - 5.5-6.4 QG ARG 46 - H ARG 48 far 0 76 0 - 5.6-6.1 QB ALA 43 - H ARG 48 far 0 92 0 - 6.0-6.3 QB ALA 95 - H ARG 348 far 0 96 0 - 7.6-8.1 Violated in 5 structures by 0.03 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.75: * QD2 LEU 45 + H ARG 48 OK 75 100 75 100 5.0-6.6 1954=100, 4.0/1958=60 QD1 LEU 65 - H ARG 48 far 2 76 3 - 6.3-7.8 QD1 LEU 87 - H ARG 348 far 0 98 0 - 6.6-7.1 QD1 LEU 84 - H ARG 348 far 0 98 0 - 9.3-11.4 Violated in 20 structures by 0.60 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 - 6.3-6.8 QD ARG 46 - H LEU 73 far 0 98 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.6-3.0 2641=68, 1.8/2646=57...(9) QB PRO 40 - H LEU 73 poor 8 63 43 28 4.9-5.7 220/316=13, 227/3.6=10 HD3 ARG 78 - H LEU 73 far 0 99 0 - 5.4-11.1 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.85: QB GLN 71 + H LEU 73 OK 81 100 100 81 5.0-5.2 2341/315=72, 275/222=30 HG3 MET 83 + H LEU 73 OK 21 95 25 90 5.2-8.4 2956/106=51, 1898/753=39...(6) HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.4-8.5 HB2 LEU 68 - H LEU 73 far 0 68 0 - 8.1-8.8 QB GLU 67 - H LEU 73 far 0 92 0 - 8.7-9.0 Violated in 20 structures by 0.40 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.3-2.4 4.0=73, 1.8/753=71...(19) ?HB3 LEU 73 + H LEU 73 OK 84 92 100 92 3.6-3.6 1907=37, 1920/1928=32...(9) HG3 GLN 91 - H LEU 373 far 0 73 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: *?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 3.6-3.6 1906=78, 1899/3.0=68...(11) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 73 + H LEU 73 OK 100 100 100 100 2.5-2.7 2.1/1928=60, 2.1/106=57...(19) ?HB3 LEU 73 + H LEU 73 OK 78 98 100 80 3.6-3.6 236/3.0=30, 1931/106=30...(7) 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 4 assignments used, quality = 0.98: * QD1 LEU 73 + H LEU 73 OK 98 98 100 100 2.5-3.1 1928=98, 2.1/106=71...(18) ?HB3 LEU 73 - H LEU 73 poor 18 38 100 47 3.6-3.6 1777/106=16, 237/3.0=13...(6) HB3 ARG 44 - H LEU 73 far 0 76 0 - 7.2-7.9 QD1 LEU 73 - H LEU 373 far 0 98 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 50 + H CYS 49 OK 95 100 100 95 4.5-4.9 3.0/141=84, 3.0/2026=46 Violated in 20 structures by 0.25 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.71: * HA ARG 46 + H CYS 49 OK 71 83 100 85 3.1-3.4 771/141=46, 2003/761=43...(5) HA PHE 92 - H CYS 349 far 0 99 0 - 9.2-9.9 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 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.65: * HA LEU 45 + H CYS 49 OK 65 98 100 67 3.9-4.5 1958/138=53, 748/4.6=18 Violated in 5 structures by 0.04 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 2.2-2.6 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 2.6-3.6 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 9.0-9.2 Violated in 14 structures by 0.07 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.7-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.96: QG ARG 48 + H CYS 49 OK 93 99 100 93 3.9-4.7 4.6=69, 747/138=62...(5) QG ARG 46 + H CYS 49 OK 39 76 100 52 4.9-5.3 3.6/757=52 HG LEU 45 - H CYS 49 far 0 98 0 - 5.7-7.2 QB ALA 95 - H CYS 349 far 0 96 0 - 6.7-7.4 QB ALA 43 - H CYS 49 far 0 92 0 - 7.3-7.6 Violated in 15 structures by 0.13 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: HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.8-8.2 HB VAL 104 - H LEU 93 far 0 100 0 - 7.8-8.2 HB3 GLN 101 - H LEU 93 far 0 92 0 - 8.5-8.7 HB2 LEU 65 - H LEU 393 far 0 85 0 - 8.5-9.2 Violated in 20 structures by 3.45 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...(14) HG LEU 62 - H LEU 393 far 0 60 0 - 6.9-8.7 HB3 LEU 65 - H LEU 393 far 0 92 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.96: * QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.4-3.8 2.1/767=71, 2.1/2718=64...(17) QG1 VAL 88 - H LEU 93 far 2 90 3 - 5.1-5.3 HB3 LEU 96 - H LEU 93 far 0 100 0 - 6.9-7.3 QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.4-7.9 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.8-8.2 QD2 LEU 118 - H LEU 93 far 0 99 0 - 9.6-9.9 Violated in 13 structures by 0.12 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 2.9-4.0 2.1/766=64, 2.1/2718=61...(16) QD1 LEU 65 - H LEU 393 far 0 71 0 - 5.3-7.5 Violated in 7 structures by 0.17 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 4.2-4.6 3332/3.0=71, 3318/767=64...(15) Violated in 7 structures by 0.02 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 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.84: * HA ARG 48 + H PHE 50 OK 84 90 100 93 3.6-3.8 3.6/141=76, 1997=57, 3.4/777=30 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.78: * HA ARG 46 + H PHE 50 OK 78 83 100 94 4.1-4.6 757/141=73, 2003/4.5=49...(4) HA PHE 92 - H PHE 350 far 0 99 0 - 7.5-8.1 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 - 5.7-6.0 QD ARG 46 - H PHE 50 far 0 98 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 100 3.4-4.2 4.5=89, 1.8/774=77...(5) HB2 PHE 92 - H PHE 350 far 0 73 0 - 9.0-9.7 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 3.2-4.1 4.5=90, 1.8/773=78...(4) QD ARG 48 - H PHE 50 poor 19 85 23 - 5.2-6.7 HB3 HIS 51 - H PHE 50 far 0 93 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.97: * HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.4-2.5 1.8/772=72, 2017=69...(9) HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.5-10.0 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 91 - H PHE 350 lone 1 100 98 1 4.4-5.9 Violated in 19 structures by 0.69 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 95 + H PHE 350 OK 96 100 100 96 5.2-5.7 278/4.5=61, 1714/2021=48...(6) QG ARG 48 + H PHE 50 OK 87 100 100 87 5.3-5.6 4.6/141=56, 3.4/770=55...(4) HG LEU 45 - H PHE 50 far 0 100 0 - 7.7-9.5 QB ALA 43 - H PHE 50 far 0 99 0 - 8.2-8.5 Violated in 20 structures by 0.42 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 68 + H PHE 50 OK 99 100 100 100 3.6-5.0 2509=83, 279/4.5=67...(6) Violated in 8 structures by 0.11 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.83: * QD2 LEU 65 + H PHE 50 OK 83 100 85 98 4.0-6.4 2370/775=64, 2014/772=57...(7) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.4-9.3 Violated in 5 structures by 0.32 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 4.0-4.3 4.4=96, 3.0/796=86...(6) QD ARG 46 - H HIS 51 far 0 100 0 - 9.1-9.6 HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.98: * HB2 HIS 51 + H HIS 51 OK 98 99 100 99 2.6-2.7 3.9=80, 1.8/784=75...(6) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.92: * HB3 HIS 51 + H HIS 51 OK 92 95 100 98 3.7-3.7 3.9=75, 1.8/782=71...(6) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.3-5.9 Violated in 20 structures by 0.11 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 4.1-4.4 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 1 assignment used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 7 97 8 - 6.6-7.6 Violated in 20 structures by 2.01 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 351 OK 100 100 100 100 4.7-5.3 1718/3.0=90, 278/75=80...(11) QG ARG 48 - H HIS 51 far 0 99 0 - 9.0-9.5 Violated in 1 structures by 0.01 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 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; 5.06 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 97 - H TYR 352 far 0 100 0 - 7.3-7.8 HA3 GLY 94 - H TYR 352 far 0 63 0 - 7.4-7.7 HA GLU 54 - H TYR 52 far 0 92 0 - 7.5-8.3 HD3 PRO 98 - H TYR 352 far 0 85 0 - 7.7-9.8 HA ARG 48 - H TYR 52 far 0 87 0 - 8.0-9.4 HD3 PRO 58 - H TYR 52 far 0 100 0 - 9.8-10.4 Violated in 20 structures by 1.06 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 99 3.8-4.3 3.0/151=70, 2058=69...(6) Violated in 19 structures by 0.40 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 2.1-2.2 3.4=89, 2.3/62=45...(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 352 OK 100 100 100 100 1.9-2.4 1727=100, 8166/3.0=52...(12) QG ARG 48 - H TYR 52 far 0 99 0 - 9.2-10.7 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 = 0.69: HG LEU 96 + H TYR 352 OK 69 97 75 96 6.3-7.4 ~8179=53, ~1749=52...(5) HG2 GLN 91 - H TYR 352 far 0 71 0 - 7.6-9.6 Violated in 20 structures by 1.41 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 54 - H TYR 52 far 2 100 3 - 6.4-8.5 HB3 PRO 97 - H TYR 352 far 2 93 3 - 6.8-8.4 HB3 GLU 60 - H TYR 52 far 0 90 0 - 9.4-10.6 HG LEU 68 - H TYR 52 far 0 85 0 - 9.4-10.8 Violated in 20 structures by 1.62 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.1-2.2 2029=71, 81/75=31...(9) HA GLN 64 - H HIS 51 far 0 73 0 - 9.4-10.5 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 = 0.98: * QE PHE 50 + H GLU 53 OK 98 100 100 98 3.3-4.3 262/4.0=72, 60/150=67...(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 HA2 GLY 57 - H GLU 53 far 0 76 0 - 6.0-6.7 HA THR 56 - H GLU 53 far 0 78 0 - 6.7-7.1 HA GLU 60 - H GLU 53 far 0 99 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/150=35...(6) HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-1.9 4.5=72, 2.5/803=69...(14) HB3 GLN 64 - H GLU 53 far 0 90 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.2-3.7 4.1=96, 1.8/803=80...(8) QB ARG 123 - H GLU 353 far 0 100 0 - 8.7-10.1 HB2 LEU 65 - H GLU 53 far 0 68 0 - 8.9-9.7 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 99 3.0-3.4 4.1=83, 1.8/802=70...(8) HG2 ARG 123 - H GLU 353 far 0 81 0 - 9.1-10.9 HB ILE 100 - H GLU 353 far 0 93 0 - 9.2-10.4 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 2 assignments used, quality = 0.62: * HB2 ASP 120 + H ASP 120 OK 62 68 100 91 2.1-2.2 1.8/1494=65, 1496=52...(6) QB TYR 52 - H ASP 420 far 0 99 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 5 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 99 100 100 99 2.5-4.0 3968=61, 2.1/806=54...(10) HG2 PRO 58 + H ASP 420 OK 26 96 50 55 4.0-5.1 1486/1494=28...(5) QG GLU 54 - H ASP 420 far 0 98 0 - 6.4-9.4 QB GLN 107 - H ASP 120 far 0 68 0 - 8.7-10.0 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.3-9.8 Violated in 12 structures by 0.30 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 3.5-3.8 3981=82, 2.1/807=64...(11) Violated in 7 structures by 0.03 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.0-3.6 3970=93, 2.1/806=75...(10) 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 2.9-3.5 4.0=84, 2.1/809=71...(6) HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.6-8.1 HB3 PRO 97 - H ALA 355 far 0 81 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.88: QG GLU 54 + H ALA 55 OK 88 92 100 96 2.3-4.6 2.1/808=66, 101/3.6=50...(8) QG GLU 125 - H ALA 355 far 0 71 0 - 8.2-16.8 HG2 PRO 97 - H ALA 355 far 0 100 0 - 9.2-10.7 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.5-9.8 HB VAL 119 - H ALA 355 far 0 98 0 - 9.6-11.1 Violated in 18 structures by 0.81 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.72: * HB3 GLU 53 + H ALA 55 OK 72 73 100 98 3.5-4.3 ~1709=56, ~1710=46...(7) HG2 ARG 123 - H ALA 355 far 0 99 0 - 6.5-9.0 HB ILE 100 - H ALA 355 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + H ALA 55 OK 100 100 100 100 2.2-2.2 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 = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 100 98 4.2-4.5 2114/3.0=67, 4.1/153=59...(8) 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 4.4-4.5 2186=96, 3.6/153=75...(7) QA GLY 128 - H THR 356 far 2 100 3 - 5.8-21.8 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.7-6.9 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 2.3-2.8 2091=94, 2077/1707=62...(10) Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: * HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.6-3.0 2.5/814=71, 2096=67...(10) HB3 GLU 60 + H THR 56 OK 77 87 100 89 5.4-5.6 2233/818=51, 2102/4.0=30...(7) QB ARG 123 - H THR 356 far 0 95 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.1-4.4 2.5/814=83, 2094=83...(9) 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 2.4-2.4 1707=99, 3.0/153=48...(9) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 56 + H THR 56 OK 99 99 100 100 2.4-2.5 4.1=79, 704/3.0=74...(13) Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 3 out of 3 assignments used, quality = 0.99: HB THR 56 + H GLY 57 OK 86 97 100 89 3.7-4.0 110/3.6=45, 2.1/827=41...(9) HA ALA 55 + H GLY 57 OK 75 100 100 75 4.1-4.1 2.1/826=43, 2114/827=23...(6) HA THR 56 + H GLY 57 OK 56 65 100 85 3.4-3.4 3.6=62, 3.2/827=33...(7) Violated in 20 structures by 0.07 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.97: * HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.4 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 4.8-5.5 HA GLU 60 - H GLY 57 far 0 100 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 54 + H GLY 57 OK 98 100 100 98 3.1-3.3 2185=49, 3.4/825=40...(12) HD3 PRO 58 + H GLY 57 OK 83 93 100 89 4.3-4.5 4.8=54, ~2147=39...(7) QA GLY 128 - H GLY 357 far 0 98 0 - 6.0-19.9 HD2 PRO 97 - H GLY 357 far 0 97 0 - 9.0-10.2 HD2 PRO 126 - H GLY 357 far 0 99 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 3 out of 4 assignments used, quality = 0.99: HB3 GLU 60 + H GLY 57 OK 91 100 100 91 4.4-5.3 2233/827=57, 862/398=47...(6) QB GLU 54 + H GLY 57 OK 84 87 100 97 4.5-4.8 2.1/825=63, 2.5/2185=55...(7) * HB2 GLU 53 + H GLY 57 OK 65 68 100 95 4.1-4.6 2.5/823=57, 2582/827=42...(8) QB ARG 123 - H GLY 357 far 0 68 0 - 6.3-7.5 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 = 0.97: * QG GLU 53 + H GLY 57 OK 96 98 100 98 3.6-4.0 1710/826=58, 2078/827=51...(10) HB2 GLU 60 + H GLY 57 OK 25 87 35 82 4.4-6.0 2236/827=46, 4.0/398=38...(5) Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 1 assignment used, quality = 0.00: ! HG3 GLU 60 - H GLY 57 far 5 99 5 - 5.5-7.0 Violated in 20 structures by 2.05 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.69: * QG GLU 54 + H GLY 57 OK 69 78 100 88 4.8-5.1 3.4/2185=58, 2190/400=38...(5) HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.6-6.7 QG GLU 125 - H GLY 357 far 0 87 0 - 6.9-16.3 HB VAL 119 - H GLY 357 far 0 90 0 - 8.1-9.9 HB2 PRO 126 - H GLY 357 far 0 68 0 - 9.8-19.6 HG2 PRO 97 - H GLY 357 far 0 100 0 - 9.9-11.4 Violated in 20 structures by 0.25 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.97: * QB ALA 55 + H GLY 57 OK 97 99 100 98 4.1-4.2 8151=52, 2106/3.6=44...(10) Violated in 20 structures by 0.32 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.4-2.6 4.3=77, 704/3.6=66...(15) Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.85: * HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 3.4-4.0 3.5=99, 829/1.7=77...(8) HG2 GLU 113 - HE22 GLN 359 poor 12 87 30 48 3.4-8.4 3838/856=25, 4.0/866=16...(5) Violated in 18 structures by 0.26 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.84: * HG2 GLN 59 + HE21 GLN 59 OK 84 85 100 98 2.1-3.3 3.5=87, 828/1.7=59...(8) HG2 GLU 113 - HE21 GLN 359 far 4 87 5 - 4.8-8.0 Violated in 3 structures by 0.01 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 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 far 0 76 0 - 4.8-4.9 HA THR 56 - H GLU 60 far 0 78 0 - 6.1-6.5 HA GLU 53 - H GLU 60 far 0 100 0 - 9.0-9.7 HA ALA 117 - H GLU 360 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.97: * HA2 GLY 57 + H GLN 59 OK 84 89 100 95 4.4-4.5 1.8/170=64, 2147/832=56...(5) HA GLU 60 + H GLN 59 OK 84 100 100 84 5.3-5.4 3.5/162=51, ~2212=28...(6) HA ALA 117 - H GLN 359 far 0 90 0 - 6.8-7.5 HA THR 56 - H GLN 59 far 0 63 0 - 7.8-8.1 HA GLU 53 - H GLN 59 far 0 99 0 - 9.5-10.0 Violated in 20 structures by 0.13 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 2.7-2.7 2.3/836=75, 1.8/834=66...(10) HA TYR 52 - H GLN 59 far 0 100 0 - 8.5-8.8 HA ALA 63 - H GLN 59 far 0 100 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 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 127 - H GLN 359 far 0 99 0 - 6.9-18.3 HA PRO 112 - H GLN 359 far 0 83 0 - 9.3-10.0 QA GLY 121 - H GLN 359 far 0 89 0 - 9.4-10.2 HA ALA 115 - H GLN 359 far 0 76 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 3.8-3.9 2.3/836=83, 1.8/832=82...(14) QA GLY 128 - H GLN 359 far 2 78 3 - 4.7-19.5 HA GLU 54 - H GLN 59 far 0 92 0 - 6.8-7.2 HA GLU 113 - H GLN 359 far 0 87 0 - 7.3-7.9 HD2 PRO 97 - H GLN 359 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.86: * HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.9-4.1 2.5/837=70, 1.8/2219=50...(12) HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.8-10.9 HG3 GLN 64 - H GLN 59 far 0 100 0 - 9.4-10.0 Violated in 14 structures by 0.38 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 100 96 2.0-2.1 2.3/832=54, 2.3/834=48...(8) HG3 GLU 113 - H GLN 359 far 0 99 0 - 9.0-10.0 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 5 assignments used, quality = 0.93: * QB GLN 59 + H GLN 59 OK 93 95 100 99 2.2-2.6 3.2=79, 2.5/835=45...(15) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.5-5.4 HB2 PRO 112 - H GLN 359 far 0 71 0 - 8.4-9.2 HB2 LEU 118 - H GLN 359 far 0 100 0 - 9.9-10.7 HG3 PRO 97 - H GLN 359 far 0 76 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + H GLN 59 OK 100 100 100 100 5.3-5.9 3.0/839=66, 3.2/8308=65...(17) HG3 ARG 123 - H GLN 359 far 0 100 0 - 7.4-9.2 Violated in 20 structures by 0.82 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.89: HG LEU 62 + H GLN 59 OK 89 99 90 100 4.3-6.4 2.1/8308=76, 3.0/838=67...(20) QB ALA 115 - H GLN 359 far 0 99 0 - 7.9-8.3 Violated in 12 structures by 0.74 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 359 OK 99 99 100 100 3.4-4.0 1619/8308=52, 8135=51...(15) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.76: QG2 VAL 119 + H GLN 359 OK 76 99 78 99 4.8-6.6 2140/4.2=67, 2131/4.2=67...(8) Violated in 20 structures by 1.15 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.86: * QD1 LEU 62 + H GLN 59 OK 86 98 88 100 4.4-6.8 2196/3.0=88, 2.1/839=84...(24) Violated in 11 structures by 0.79 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.83: HA GLU 113 + HE21 GLN 359 OK 83 97 98 87 4.3-5.8 3842/850=67, 866/1.7=33...(5) HD3 PRO 58 - HE21 GLN 59 far 11 65 18 - 5.6-6.2 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.7-9.5 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 9.6-11.6 Violated in 19 structures by 0.33 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.99: * HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.0-4.3 1316/3.5=65, 129/3.5=63...(11) HA ALA 116 + HE21 GLN 359 OK 80 81 100 99 3.1-4.5 2.1/850=86, ~856=59...(9) HA ALA 115 - HE21 GLN 359 far 0 98 0 - 7.5-8.6 QA GLY 127 - HE21 GLN 359 far 0 78 0 - 8.3-18.0 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 9.2-11.2 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 4 assignments used, quality = 0.78: HA ALA 117 + HE21 GLN 359 OK 78 78 100 99 3.3-6.1 2.1/849=88, 1624/850=72...(5) HA GLU 60 - HE21 GLN 59 far 0 100 0 - 6.7-8.3 HA2 GLY 57 - HE21 GLN 59 far 0 97 0 - 7.0-7.6 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.5-9.9 Violated in 9 structures by 0.35 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.99: * HD2 PRO 58 + HE21 GLN 59 OK 99 100 100 99 4.8-5.3 ~2162=62, 3.0/848=47...(12) HA GLU 114 - HE21 GLN 359 far 2 98 3 - 6.6-8.2 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.6-11.0 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 9.9-12.0 Violated in 17 structures by 0.11 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 - 8.3-10.4 Violated in 20 structures by 4.13 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.90: HB3 PRO 58 + HE21 GLN 59 OK 74 99 78 96 4.6-5.5 2138/1658=45...(11) * QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.2-4.0 4.0=91, 2.5/829=75...(12) HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.0-8.4 HB2 GLU 125 - HE21 GLN 359 far 0 76 0 - 9.6-15.7 Violated in 1 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.65: QB ALA 117 + HE21 GLN 359 OK 65 95 73 94 4.2-6.2 2.1/845=60, 4.6/850=52...(5) QB ALA 63 - HE21 GLN 59 far 0 93 0 - 7.0-8.8 Violated in 17 structures by 0.87 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 359 OK 98 99 100 100 1.8-2.5 856/1.7=71, 1658=68...(15) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.8-8.5 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 7.1-8.8 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 7.2-9.5 QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 7.7-9.9 HB3 LEU 96 - HE21 GLN 359 far 0 87 0 - 9.7-11.9 Violated in 20 structures by 1.54 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.86: * QD1 LEU 62 + HE21 GLN 59 OK 86 90 95 100 2.9-7.3 1619/1658=76, 857/1.7=74...(10) Violated in 11 structures by 0.48 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + HE21 GLN 59 OK 99 99 100 100 2.7-6.1 2.1/852=82, 8211/3.5=78...(12) Violated in 9 structures by 0.37 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.97: * QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.9-4.4 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 50 81 63 98 3.8-6.2 8254=45, 4.3/164=43...(13) HB2 PRO 112 - HE22 GLN 359 poor 12 100 28 45 4.8-9.1 8137/856=19...(4) QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.3-9.0 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 7.5-9.8 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 7.9-9.0 QB GLU 85 - HE22 GLN 359 far 0 65 0 - 7.9-12.3 QG PRO 126 - HE22 GLN 359 far 0 63 0 - 9.2-17.6 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.59: QB ALA 117 + HE22 GLN 359 OK 59 63 100 95 3.8-5.6 2.1/868=70, 4.6/856=56...(4) HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 8.6-10.9 Violated in 16 structures by 0.42 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 359 OK 99 99 100 100 1.9-2.7 850/1.7=77, 1622/3.5=52...(21) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 7.7-9.3 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 = 0.72: * QD1 LEU 62 + HE22 GLN 59 OK 72 100 73 100 2.2-7.4 852/1.7=67, 2196/867=57...(14) Violated in 19 structures by 1.25 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: * HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.5=100 QA GLY 127 - H GLU 360 far 0 100 0 - 6.6-20.2 HA PHE 92 - H GLU 360 far 0 68 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.85: * HD3 PRO 58 + H GLU 60 OK 85 99 100 86 5.4-5.5 834/4.6=59, 4.8/398=47...(4) QA GLY 128 - H GLU 360 far 2 92 3 - 4.3-21.2 HA GLU 54 - H GLU 60 far 0 99 0 - 7.3-7.8 HA GLU 113 - H GLU 360 far 0 71 0 - 8.9-9.7 Violated in 20 structures by 0.52 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 3.7-4.4 3.0/862=61, 1.8/2239=57...(15) HG3 GLU 60 + H GLU 60 OK 62 63 100 99 3.9-4.4 3.0/862=61, 1.8/2245=58...(14) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.2-5.4 Violated in 19 structures by 0.32 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.1-2.8 2250=67, 1.8/862=62...(16) QB GLN 59 + H GLU 60 OK 89 99 100 90 2.4-2.6 2212=58, 2.5/2220=28...(8) HB3 GLN 64 - H GLU 60 far 0 73 0 - 9.3-9.7 HB2 PRO 112 - H GLU 360 far 0 85 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: * HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.3-3.4 2251=71, 1.8/2250=59...(17) HB2 GLU 53 - H GLU 60 far 0 83 0 - 6.6-9.3 QB GLU 54 - H GLU 60 far 0 73 0 - 8.5-9.2 QB ARG 123 - H GLU 360 far 0 83 0 - 9.1-10.4 Violated in 7 structures by 0.08 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.97: * QB ALA 63 + H GLU 60 OK 97 99 100 98 4.7-5.0 2225/2.9=84, 2234/862=61...(6) Violated in 20 structures by 0.44 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 - 8.3-8.5 QB ALA 115 - H GLU 360 far 0 63 0 - 9.6-10.1 Violated in 20 structures by 3.33 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 3.6-3.9 1776=99, 2233/862=68...(11) Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.86: HA GLU 113 + HE22 GLN 359 OK 67 100 70 96 2.9-6.4 1623/856=73, 843/1.7=73...(9) HD3 PRO 58 + HE22 GLN 59 OK 58 95 63 99 4.8-7.5 2162=58, ~846=53...(9) HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.9-9.9 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 8.3-12.2 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 8.5-11.2 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 9.3-12.8 HD2 PRO 126 - HE22 GLN 359 far 0 83 0 - 9.8-18.4 Violated in 11 structures by 0.19 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.0-4.8 2203/3.5=75, 2204/3.5=73...(13) HA PRO 112 - HE22 GLN 359 far 0 83 0 - 6.1-9.2 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 6.9-10.7 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 7.3-8.2 QA GLY 127 - HE22 GLN 359 far 0 99 0 - 7.6-18.6 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 8.4-11.4 Violated in 8 structures by 0.10 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 117 + HE22 GLN 359 OK 96 100 98 99 3.1-5.9 2.1/855=80, 1624/856=67...(6) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.7-8.8 Violated in 8 structures by 0.38 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 361 OK 94 95 100 100 5.3-5.6 158/3.1=88, ~8145=62...(8) QD PHE 50 - H ALA 61 far 0 96 0 - 6.7-7.1 Violated in 20 structures by 0.42 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.80: * QD TYR 52 + H ALA 61 OK 60 60 100 100 4.0-5.2 1665/892=90, 2.2/871=78...(7) HE22 GLN 64 + H ALA 61 OK 49 71 73 96 4.4-6.5 ~185=54, 1770/894=51...(7) 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 4.4-4.9 233/892=92, 46/872=66...(7) Violated in 14 structures by 0.10 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 3.5-3.7 1605/892=78, 3.6/162=57...(7) 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 - 6.1-6.6 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 - 8.4-9.1 HA THR 56 - H LEU 62 far 0 60 0 - 9.1-9.8 Violated in 20 structures by 4.10 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: * HA PRO 58 + H LEU 62 OK 94 95 100 99 4.5-5.0 1605/882=85, 872/177=72...(5) Violated in 7 structures by 0.02 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 63 + H LEU 62 OK 95 100 100 95 5.1-5.3 2.9/176=81, 2320=50...(5) HA TYR 52 - H LEU 62 far 0 100 0 - 6.6-7.1 HA GLN 64 - H LEU 62 far 0 89 0 - 7.0-7.2 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.1-7.4 HA GLU 85 - H LEU 362 far 0 57 0 - 8.7-9.5 Violated in 20 structures by 0.96 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: * HA GLN 59 + H LEU 62 OK 96 97 100 100 3.3-3.5 2215=45, 3.5/175=41...(15) HA PHE 92 - H LEU 362 far 0 68 0 - 6.7-7.2 HA PRO 112 - H LEU 362 far 0 95 0 - 7.9-8.6 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 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.5-7.9 HA GLU 113 - H LEU 362 far 0 100 0 - 7.6-8.2 HA ARG 66 - H LEU 62 far 0 100 0 - 8.1-8.7 HD3 PRO 112 - H LEU 362 far 0 97 0 - 10.0-10.9 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 1 assignment used, quality = 0.94: * HG2 GLN 64 + H LEU 62 OK 94 100 95 99 4.6-7.4 2329/3.6=75, 895/176=74...(6) Violated in 1 structures by 0.10 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.61: HG3 GLN 59 + H LEU 62 OK 61 99 63 100 5.5-7.1 2203/877=70, 8211/888=59...(8) HG3 GLN 64 - H LEU 62 far 4 71 5 - 5.7-6.6 HG2 GLU 113 - H LEU 362 far 0 99 0 - 8.2-11.8 Violated in 20 structures by 1.67 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.99: * QB GLN 59 + H LEU 62 OK 99 99 100 100 4.6-4.8 2.5/877=73, 2.5/880=57...(12) HB2 GLU 60 + H LEU 62 OK 30 98 33 93 5.2-6.0 2250/175=53, 4.5/177=50...(9) HB2 PRO 112 - H LEU 362 far 0 85 0 - 6.2-7.0 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.2-7.6 QB GLU 85 - H LEU 362 far 0 99 0 - 8.2-10.1 QB GLU 67 - H LEU 62 far 0 100 0 - 8.6-9.1 Violated in 20 structures by 0.48 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.5-2.9 3.7=58, 892/177=49...(19) HB3 PRO 112 - H LEU 362 far 0 97 0 - 7.1-8.1 HG LEU 96 - H LEU 362 far 0 76 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.98: * HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.2-2.6 1.8/885=66, 3.0/884=50...(14) QB LEU 84 - H LEU 362 far 0 100 0 - 9.2-10.2 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 = 1.00: * HG LEU 62 + H LEU 62 OK 100 100 100 100 2.3-3.9 2.1/888=49, 2300=49...(17) QB ALA 115 - H LEU 362 far 0 95 0 - 7.9-8.5 Violated in 11 structures by 0.36 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.90: * HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.5-3.6 1.8/883=73, 3.0/884=53...(13) HB3 LEU 65 - H LEU 62 far 0 85 0 - 6.0-6.5 Violated in 20 structures by 0.28 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 88 + H LEU 362 OK 97 98 100 99 5.1-5.8 8207/4.8=64, 8300/4.8=61...(9) QD1 LEU 93 - H LEU 362 far 0 85 0 - 8.9-11.5 QG2 ILE 100 - H LEU 362 far 0 90 0 - 9.5-10.4 Violated in 20 structures by 0.79 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.96: * QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.4-4.2 2368/3.0=74, 2261/888=71...(18) QD2 LEU 89 - H LEU 362 far 0 63 0 - 8.3-11.4 QD1 LEU 84 - H LEU 362 far 0 68 0 - 9.3-12.2 QD1 LEU 87 - H LEU 362 far 0 68 0 - 9.5-10.3 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 1.9-2.4 2.1/884=82, 779/3.0=67...(26) Violated in 1 structures by 0.02 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 3.3-4.1 2.1/884=85, 2.1/888=72...(21) Violated in 13 structures by 0.07 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 3 out of 3 assignments used, quality = 0.99: HB2 PRO 58 + H ALA 61 OK 89 97 100 92 5.2-5.4 2.3/872=62, 4.3/162=41...(6) HG2 GLU 60 + H ALA 61 OK 71 73 100 97 3.6-5.2 3.0/2252=48, 3.0/2249=45...(8) HG3 GLU 60 + H ALA 61 OK 60 63 100 96 4.0-5.1 1765/894=50, 3.0/2252=48...(8) Violated in 7 structures by 0.08 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 61 OK 97 100 100 97 3.0-4.1 2249=53, 1.8/2252=48...(11) QB GLN 59 + H ALA 61 OK 89 95 100 94 4.5-4.8 2212/172=46, 837/162=40...(9) HB3 GLN 64 - H ALA 61 far 0 87 0 - 7.4-7.9 HB2 PRO 112 - H ALA 361 far 0 71 0 - 8.6-9.3 QB GLU 67 - H ALA 61 far 0 100 0 - 9.7-10.5 Violated in 13 structures by 0.24 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 2.0-2.2 3.1=87, 882/177=42...(12) HG LEU 96 - H ALA 361 far 0 76 0 - 7.9-9.6 HB3 PRO 112 - H ALA 361 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - H ALA 61 far 0 100 0 - 8.1-8.4 QB ALA 115 - H ALA 361 far 0 63 0 - 8.9-9.4 Violated in 20 structures by 3.73 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, 1776/172=42...(11) HB3 LEU 62 - H ALA 61 far 0 87 0 - 6.0-6.3 HG3 GLN 91 - H ALA 361 far 0 89 0 - 9.2-11.9 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 3.8-6.2 907/180=86, 2326/900=83...(9) Violated in 1 structures by 0.06 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 - 6.3-7.8 HG2 GLU 113 - H ALA 363 far 0 92 0 - 8.6-12.8 Violated in 20 structures by 2.30 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.89: QB GLN 59 + H ALA 63 OK 89 99 100 90 4.8-5.1 2.5/2216=51, 881/176=45...(6) HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.6-5.7 HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.2-6.4 QB GLU 67 - H ALA 63 far 0 100 0 - 6.7-7.3 HB2 PRO 112 - H ALA 363 far 0 85 0 - 7.5-8.1 QB GLU 85 - H ALA 363 far 0 99 0 - 8.3-10.0 Violated in 20 structures by 0.94 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 98 2.6-2.9 1.8/901=68, 1878=57...(7) QB LEU 84 - H ALA 363 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.88: * QB ALA 63 + H ALA 63 OK 88 95 100 93 2.0-2.0 3.0=77, 911/180=34...(7) QG ARG 66 - H ALA 63 far 0 60 0 - 4.3-5.8 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.4-3.9 1.8/899=76, 885/176=56...(7) HB3 LEU 65 - H ALA 63 far 0 68 0 - 6.2-6.6 Violated in 14 structures by 0.13 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + H ALA 63 OK 99 99 100 100 3.9-4.2 2311=80, 3.2/899=78...(14) Violated in 1 structures by 0.02 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.4-4.9 8311=98, 3.2/899=77...(10) Violated in 19 structures by 0.32 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.89: * QD1 LEU 65 + H ALA 63 OK 89 90 100 98 4.5-4.8 2368/3.6=69, 2361/904=59...(7) QD1 LEU 84 - H ALA 363 far 0 100 0 - 8.1-11.6 QD1 LEU 87 - H ALA 363 far 0 100 0 - 9.8-10.5 QD2 LEU 89 - H ALA 363 far 0 100 0 - 10.0-12.6 Violated in 1 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.8-3.6 1.8/908=70, 2339=59...(16) Violated in 1 structures by 0.01 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 64 + H GLN 64 OK 100 100 100 100 2.1-3.4 2351=92, 1.8/907=74...(14) HG3 GLN 59 - H GLN 64 far 0 63 0 - 9.0-10.4 HG2 GLN 59 - H GLN 64 far 0 71 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 2 assignments used, quality = 0.99: * HB2 GLN 64 + H GLN 64 OK 99 100 100 100 2.5-3.0 1.8/910=69, 2343=68...(14) HG3 GLU 85 - H GLN 364 far 0 65 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.5-3.6 2347=72, 1.8/909=71...(15) QB GLU 67 - H GLN 64 far 0 92 0 - 5.1-5.7 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.1-6.7 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.4-6.9 QB GLN 59 - H GLN 64 far 0 65 0 - 7.1-7.4 QG GLU 53 - H GLN 64 far 0 90 0 - 7.4-8.0 QB GLU 85 - H GLN 364 far 0 93 0 - 9.5-11.2 Violated in 20 structures by 0.32 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.96: * QB ALA 63 + H GLN 64 OK 96 99 100 97 2.6-2.8 3.7=59, 900/180=49...(13) HG3 ARG 70 - H GLN 64 far 0 63 0 - 10.0-12.8 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 2.4-3.5 3.4=98, 2329/185=25...(10) Violated in 1 structures by 0.01 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 2.3-2.7 3.4=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.92: * HG3 GLU 60 + HE21 GLN 64 OK 92 93 100 99 1.9-4.3 923/1.7=66, 1.8/2242=61...(10) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.4-8.2 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.0-10.3 Violated in 1 structures by 0.04 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.8-4.5 2335/3.4=75, 3.0/912=72...(14) * HB2 GLU 60 + HE21 GLN 64 OK 96 97 100 100 4.6-5.3 1.8/916=70, 3.0/914=67...(10) QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.6-6.2 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.9-7.4 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 7.1-7.9 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.8-9.6 Violated in 6 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 3.0-4.6 3.0/914=73, 3.0/2242=65...(9) Violated in 13 structures by 0.21 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 3.0-4.0 926/1.7=78, 2326/912=66...(11) 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 - 8.8-9.1 Violated in 20 structures by 3.89 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.9-4.1 1770/1.7=81, 1772=76...(9) HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 9.8-13.1 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 2 73 3 - 5.8-9.7 Violated in 20 structures by 3.04 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.5-4.1 3.4=100 Violated in 1 structures by 0.02 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.97: * HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.5-3.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.80: * HG3 GLU 60 + HE22 GLN 64 OK 80 81 100 99 2.7-5.0 914/1.7=79, ~2242=48...(10) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.5-8.4 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.4-11.6 Violated in 1 structures by 0.06 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 4.5-4.8 4.6=84, 2335/3.4=82...(13) HB2 GLU 60 + HE22 GLN 64 OK 89 97 93 100 5.1-5.9 1.8/925=75, 3.0/923=71...(10) QG GLU 53 - HE22 GLN 64 far 5 90 5 - 4.2-7.6 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.6-8.3 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 7.2-7.9 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.7-10.1 Violated in 16 structures by 0.08 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 4.4-5.7 3.0/923=73, ~914=52...(10) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.4-10.5 Violated in 18 structures by 0.74 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 2.6-5.3 917/1.7=81, 2326/3.4=67...(9) Violated in 1 structures by 0.02 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 - 7.9-10.0 Violated in 20 structures by 4.85 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 3.0-5.4 1770=99, 1772/1.7=94...(7) Violated in 19 structures by 0.81 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 2 89 3 - 6.1-10.0 Violated in 20 structures by 3.33 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: * HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-2.2 2384=64, 1.8/933=64...(17) QB ARG 70 - H LEU 65 far 0 68 0 - 7.8-8.1 HB2 GLU 53 - H LEU 65 far 0 81 0 - 8.4-12.2 QB ARG 46 - H LEU 65 far 0 63 0 - 8.7-9.2 HB3 GLU 81 - H LEU 365 far 0 95 0 - 9.5-12.3 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 99 2.7-3.1 1.8/2348=73, 2344=67...(6) HB VAL 88 - H LEU 365 far 0 57 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.8-4.3 2348=100, 1.8/931=73...(11) HB2 LEU 68 + H LEU 65 OK 53 85 100 63 4.4-4.8 ~2485=20, ~2378=20...(7) QB GLU 67 - H LEU 65 far 4 78 5 - 5.0-5.5 HB2 GLU 60 - H LEU 65 far 0 87 0 - 8.2-8.9 QG GLU 53 - H LEU 65 far 0 98 0 - 8.3-8.9 QB GLU 85 - H LEU 365 far 0 81 0 - 8.4-10.0 QB GLN 71 - H LEU 65 far 0 100 0 - 9.4-10.0 Violated in 20 structures by 0.27 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.5-3.5 1.8/930=81, 2382=80...(19) Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 63 + H LEU 65 OK 98 100 100 98 4.3-4.4 3.0/202=54, 911/4.6=49...(11) HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.7-11.6 Violated in 20 structures by 0.28 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 65 + H LEU 65 OK 100 100 100 100 2.9-4.2 2.1/936=59, 2.1/937=56...(20) QD2 LEU 68 + H LEU 65 OK 47 99 55 86 4.6-6.2 ~2485=27, ~2378=27...(11) QD2 LEU 87 - H LEU 365 far 0 73 0 - 8.8-10.5 Violated in 3 structures by 0.08 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 1.9-3.3 2400=80, 2.1/937=67...(17) QD1 LEU 84 - H LEU 365 far 0 85 0 - 6.6-9.8 QD1 LEU 87 - H LEU 365 far 0 85 0 - 7.5-8.4 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + H LEU 65 OK 100 100 100 100 3.4-4.2 2408=80, 2.1/936=74...(19) Violated in 17 structures by 0.22 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 4.4-5.3 2315=94, 2261/936=77...(12) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.9-9.2 Violated in 6 structures by 0.05 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.4-5.1 2340=82, 1.8/2352=82...(11) Violated in 1 structures by 0.03 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 3.6-4.7 2.5/942=75, 3.3/941=74...(12) HB3 PHE 92 - H ARG 366 far 0 83 0 - 8.7-9.6 HE2 LYS 80 - H ARG 366 far 0 97 0 - 10.0-15.9 Violated in 11 structures by 0.18 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.96: * QB ARG 66 + H ARG 66 OK 96 98 100 98 2.2-2.5 3.4=66, 2.1/942=45...(14) QB ALA 61 - H ARG 66 far 0 76 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.98: * QG ARG 66 + H ARG 66 OK 98 99 100 100 1.9-2.9 2.1/941=83, 2443=55...(17) QB ALA 95 - H ARG 366 far 0 60 0 - 8.2-9.1 QB ALA 43 - H ARG 66 far 0 68 0 - 8.9-9.8 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 1 assignment used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 3.0-3.3 4.7=59, 3.2/947=44...(15) 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 1 assignment used, quality = 1.00: QG2 VAL 88 + H ARG 366 OK 100 100 100 100 3.4-4.2 3162=80, 8234/3.0=73...(11) Violated in 14 structures by 0.09 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 366 OK 98 98 100 100 4.0-4.5 2767=86, 2.1/944=71...(15) QD2 LEU 86 - H ARG 366 far 0 68 0 - 9.8-12.1 Violated in 20 structures by 0.43 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 4.0-4.4 8287/3.6=64, 3.2/943=63...(16) QD1 LEU 84 + H ARG 366 OK 25 85 35 85 4.4-7.8 3027=50, 2431/3.0=33...(6) QD1 LEU 87 - H ARG 366 far 0 85 0 - 6.2-7.1 QD2 LEU 89 - H ARG 366 far 0 81 0 - 9.5-11.6 Violated in 11 structures by 0.07 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.3-4.8 793/3.6=77, 3.2/943=75...(13) Violated in 12 structures by 0.03 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.93: * QD2 LEU 62 + H ARG 66 OK 93 93 100 100 4.4-6.2 8196/2767=78...(13) QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.2-7.6 Violated in 19 structures by 0.43 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 2.3-5.0 3.3/952=83, 1.8/2434=59...(13) HA CYS 69 - H GLU 67 far 0 97 0 - 7.0-7.1 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.6-10.5 HE2 LYS 80 - H GLU 367 far 0 71 0 - 10.0-15.4 Violated in 12 structures by 0.09 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.8-3.1 2.5/951=78, 2472=74...(9) HG2 GLU 85 - H GLU 367 far 0 92 0 - 8.1-11.7 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.0-11.9 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 = 0.96: * QB GLU 67 + H GLU 67 OK 96 100 100 96 2.1-2.3 2479=76, 2.5/950=39...(11) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.1-5.5 QB GLN 71 - H GLU 67 far 0 87 0 - 6.9-7.6 QB GLU 85 - H GLU 367 far 0 100 0 - 8.3-9.9 HB2 PRO 112 - H GLU 367 far 0 71 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.94: QB ARG 66 + H GLU 67 OK 94 98 100 96 2.7-3.5 4.0=55, 941/210=51...(14) QB ALA 61 - H GLU 67 far 0 76 0 - 7.7-8.4 HB2 LYS 80 - H GLU 367 far 0 100 0 - 9.5-11.9 Violated in 20 structures by 0.12 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.95: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.9-2.1 2.1/952=88, 4.8=62...(16) QB ALA 63 + H GLU 67 OK 39 65 100 60 5.2-5.5 2.1/214=37, 4.8/214=23...(4) QG ARG 74 - H GLU 67 far 0 97 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: * HB3 LEU 65 + H GLU 67 OK 97 98 100 99 5.0-5.3 943/210=75, 2381=44...(10) Violated in 20 structures by 0.26 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.91: QD2 LEU 68 + H GLU 67 OK 91 92 100 99 4.4-5.6 2534/217=64, 2457/950=50...(11) HG LEU 65 - H GLU 67 far 0 99 0 - 6.1-6.6 QD2 LEU 87 - H GLU 367 far 0 89 0 - 8.8-9.7 Violated in 15 structures by 0.58 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.99: * QD1 LEU 65 + H GLU 67 OK 99 100 100 99 5.0-6.3 3.2/954=71, 946/210=63...(11) QD1 LEU 84 + H GLU 367 OK 36 85 43 98 4.4-7.9 2570/2601=54...(9) QD1 LEU 87 - H GLU 367 far 0 85 0 - 7.2-8.0 Violated in 11 structures by 0.42 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.7-2.8 4.4=44, 2515/971=34...(13) H GLU 60 - H ALA 416 far 0 62 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 2 out of 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 OK 41 42 100 99 5.1-5.1 2.9/533=75, 2.1/1693=74...(7) HA LEU 118 - H ALA 116 far 0 48 0 - 6.9-6.9 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 2.8-2.8 2.9=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 4.1-4.2 3874=96, 3.6/565=53...(8) HA ALA 63 - H LEU 68 far 0 78 0 - 6.8-7.1 HD2 PRO 58 - H ALA 416 far 0 65 0 - 8.4-9.0 HA GLU 85 - H LEU 368 far 0 99 0 - 9.2-10.0 HA GLU 85 - H ALA 116 far 0 70 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.98: * H GLU 67 + H LEU 68 OK 98 100 100 98 2.3-2.4 217=85, 951/4.0=47...(10) QE PHE 47 + H LEU 68 OK 26 73 58 61 4.5-5.1 91/959=28, 2531/970=10...(9) Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: * QE PHE 92 + H ALA 116 OK 98 98 100 100 2.6-2.8 162/3.0=82, 1688/982=81...(20) 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 3.9-4.1 1687/982=80, 2.2/964=70...(16) HE22 GLN 59 + H ALA 416 OK 98 99 100 100 4.4-5.7 856/3.0=79, ~850=57...(12) H PHE 50 - H LEU 68 far 0 40 0 - 8.4-8.7 HE22 GLN 107 - H ALA 116 far 0 78 0 - 8.8-10.1 H LEU 96 - H ALA 116 far 0 95 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 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...(13) * HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 2.9=100 HA LEU 65 + H LEU 68 OK 24 53 100 45 3.1-3.3 2485/4.8=26, 166/4.8=10...(4) HA GLN 59 - H ALA 416 far 0 87 0 - 6.4-7.0 HA LEU 89 - H ALA 116 far 0 100 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.75: HA CYS 69 + H LEU 68 OK 75 78 100 96 5.3-5.4 3.0/959=94, 3.6/630=14...(5) HD2 ARG 66 - H LEU 68 far 5 100 5 - 4.6-7.2 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.9-7.1 HB2 PHE 92 - H LEU 368 far 0 99 0 - 9.9-10.4 Violated in 20 structures by 0.24 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.9-3.8 2534=66, 2.1/971=63...(16) QG2 VAL 119 + H ALA 116 OK 26 65 45 88 4.5-6.7 1759/2.9=38, ~3960=29...(13) HG LEU 65 - H LEU 68 far 0 99 0 - 5.5-5.9 QD2 LEU 87 - H LEU 368 far 0 60 0 - 8.1-9.1 Violated in 10 structures by 0.07 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 68 + H LEU 68 OK 99 99 100 100 3.8-4.1 2514=62, 195/2.9=58...(13) Violated in 20 structures by 0.23 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 5 assignments used, quality = 0.96: * HB3 LEU 68 + H LEU 68 OK 89 90 100 99 3.2-3.5 3.8=75, 3.2/971=47...(11) QB ALA 117 + H ALA 116 OK 67 68 100 99 4.1-4.1 1693=75, 1695/533=65...(12) HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.7-7.7 QB ALA 63 - H LEU 68 far 0 87 0 - 6.6-7.0 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 2 out of 9 assignments used, quality = 0.80: QB GLU 67 + H LEU 68 OK 61 73 100 83 3.1-3.5 4.0=46, 3.3/217=34...(6) QB GLU 114 + H ALA 116 OK 49 59 100 83 4.4-4.5 2.5/3874=45, 3859/565=35...(7) HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.3-5.4 HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.9-6.5 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.9-6.0 HG2 PRO 109 - H ALA 116 far 0 69 0 - 6.3-6.7 QB GLN 59 - H ALA 416 far 0 65 0 - 7.4-7.9 QB GLU 85 - H ALA 116 far 0 44 0 - 8.4-9.0 QB GLU 85 - H LEU 368 far 0 71 0 - 9.4-10.9 Violated in 19 structures by 0.20 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 2 out of 10 assignments used, quality = 0.58: * HG LEU 118 + H ALA 116 OK 44 64 100 69 4.3-4.3 3913/565=40, 3888/3.6=20...(6) HB3 GLU 113 + H ALA 116 OK 25 36 80 85 5.1-5.6 4.1/544=32, 3.0/3824=32...(7) HB2 LEU 65 - H LEU 68 poor 20 100 20 - 5.3-5.4 HB VAL 104 - H ALA 116 far 0 56 0 - 6.6-6.8 QB ARG 46 - H LEU 68 far 0 76 0 - 6.6-6.9 HB2 LEU 93 - H ALA 116 far 0 58 0 - 8.4-9.4 HB3 GLU 81 - H LEU 368 far 0 99 0 - 9.2-11.1 HG LEU 122 - H ALA 116 far 0 64 0 - 9.3-9.7 QB ARG 123 - H ALA 116 far 0 42 0 - 9.9-11.6 HB2 ARG 74 - H LEU 68 far 0 68 0 - 9.9-12.3 Violated in 20 structures by 0.33 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 9 assignments used, quality = 0.75: * HA GLU 113 + H ALA 116 OK 65 65 100 99 3.5-3.6 1623/981=66, 575/533=49...(14) HA ARG 66 + H LEU 68 OK 29 44 100 67 4.3-4.4 3.5/217=38, 2446=33...(4) QA GLY 128 - H ALA 116 far 0 95 0 - 6.4-18.0 HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.2-7.4 HA VAL 104 - H ALA 116 far 0 63 0 - 8.0-8.3 HD3 PRO 58 - H ALA 416 far 0 97 0 - 8.2-9.0 HA GLU 81 - H LEU 368 far 0 69 0 - 8.4-9.7 HA ARG 48 - H LEU 68 far 0 68 0 - 9.1-9.5 HA2 GLY 110 - H ALA 116 far 0 99 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 2 out of 9 assignments used, quality = 0.88: QB GLU 114 + H ALA 116 OK 81 90 100 89 4.4-4.5 2.5/3874=53, 3859/565=41...(7) * QB GLU 67 + H LEU 68 OK 40 46 100 87 3.1-3.5 4.0=57, 3.3/217=31...(6) HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.3-5.4 HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.9-6.5 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.9-6.0 HG2 PRO 109 - H ALA 116 far 0 99 0 - 6.3-6.7 QB GLN 59 - H ALA 416 far 0 96 0 - 7.4-7.9 QB GLU 85 - H ALA 116 far 0 71 0 - 8.4-9.0 QB GLU 85 - H LEU 368 far 0 44 0 - 9.4-10.9 Violated in 3 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 416 OK 100 100 100 100 4.5-5.6 8208/3.0=87, 2.1/978=82...(15) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.5-6.8 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.4-8.9 Violated in 17 structures by 0.46 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + H ALA 416 OK 91 96 95 100 4.1-6.0 1619/3.0=85, 2.1/977=67...(17) QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.1-9.1 Violated in 12 structures by 0.58 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.60: QD2 LEU 89 + H ALA 116 OK 60 90 68 98 4.5-7.2 1680/982=81, 1287/565=70...(7) QD1 LEU 84 - H LEU 368 poor 15 62 40 58 5.1-8.0 8323/4.7=44...(3) ! QD1 LEU 65 - H LEU 68 far 11 72 15 - 4.5-6.2 QD1 LEU 87 - H LEU 368 far 0 62 0 - 6.8-7.5 QD1 LEU 65 - H ALA 416 far 0 100 0 - 7.8-9.7 Violated in 20 structures by 1.01 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.80: * QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.9-3.8 196/2.9=68, 2534=66...(16) QG2 VAL 119 + H ALA 116 OK 43 100 45 95 4.5-6.7 1759/2.9=47, ~3960=35...(13) HG LEU 65 - H LEU 68 far 0 72 0 - 5.5-5.9 QD2 LEU 87 - H LEU 368 far 0 51 0 - 8.1-9.1 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 3 assignments used, quality = 1.00: * QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.3 3.0=97, 1294/533=42...(16) HG3 GLN 91 - H LEU 368 far 0 38 0 - 7.5-8.6 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.7-2.8 1691=88, 3.1/565=50...(18) HG LEU 62 - H ALA 416 far 0 99 0 - 5.2-6.6 HG LEU 62 - H LEU 68 far 0 69 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.1-4.1 1693=92, 1695/533=73...(13) * HB3 LEU 68 + H LEU 68 OK 68 68 100 99 3.2-3.5 3.8=90, 3.2/2514=36...(11) HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.7-7.7 QB ALA 63 - H LEU 68 far 0 44 0 - 6.6-7.0 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.94: * HB2 CYS 69 + H CYS 69 OK 94 96 100 98 3.6-3.6 1.8/986=73, 2552=70...(9) HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.0-7.6 HD3 ARG 44 - H CYS 69 far 0 85 0 - 8.9-10.5 Violated in 20 structures by 0.03 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: * HB3 CYS 69 + H CYS 69 OK 98 99 100 99 2.6-2.7 1.8/984=72, 2545=71...(9) 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 98 2.4-3.1 4.6=55, 1.8/2526=54...(9) QB GLN 71 - H CYS 69 lone 7 99 55 13 5.0-5.5 193/3.6=10, 2506/2535=3 QB GLU 67 - H CYS 69 far 0 97 0 - 5.3-5.5 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.3-7.9 QB GLU 85 - H CYS 369 far 0 97 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.92: HD3 ARG 70 + H ARG 70 OK 76 78 98 100 3.1-5.3 3.3/989=69, 3.0/2607=54...(16) * HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.5 3.6=100 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 = 0.88: * QB ARG 70 + H ARG 70 OK 88 89 100 99 2.0-2.2 3.4=79, 2.5/2607=35...(14) QG PRO 75 - H ARG 70 far 0 98 0 - 6.3-8.2 HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.7-9.9 QB GLU 76 - H ARG 70 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 84 + H ARG 370 OK 97 100 98 100 2.7-5.5 8321=100, 2996/3.0=74...(15) QD1 LEU 87 - H ARG 370 far 5 100 5 - 5.4-6.3 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.2-8.4 Violated in 12 structures by 0.69 A. Peak 991 from n15no.peaks (0.96, 7.96, 118.73 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 68 + H ARG 70 OK 90 99 100 91 5.5-5.8 2530/97=47, 2535/194=46...(6) !?HB3 LEU 73 - H ARG 70 far 0 100 0 - 6.5-6.8 HG LEU 65 - H ARG 70 far 0 90 0 - 7.6-8.5 Violated in 20 structures by 0.99 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 88 + H ARG 370 OK 98 100 100 98 5.0-5.6 8232/4.5=58, 8235/198=57...(7) Violated in 20 structures by 0.75 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + H ARG 74 OK 99 100 100 99 4.9-5.3 750/290=72, 1.8/2647=71...(7) HD3 ARG 78 - H ARG 74 far 5 100 5 - 5.0-10.2 HB2 ASP 37 - H ARG 74 far 0 71 0 - 9.4-12.0 Violated in 20 structures by 0.26 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.96: QD ARG 74 + H ARG 74 OK 89 98 100 91 3.4-4.7 2653/3.0=42, 1270/4.1=42...(8) HD3 PRO 75 + H ARG 74 OK 66 68 100 96 2.6-3.9 1.8/2706=55, 2704=42...(14) HD2 ARG 70 - H ARG 74 far 4 73 5 - 4.2-5.6 HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.0-10.7 Violated in 2 structures by 0.01 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.98: QB ARG 70 + H ARG 74 OK 88 89 100 99 4.0-4.8 2.5/314=68, 2.5/3659=54...(9) QG PRO 75 + H ARG 74 OK 83 98 88 97 4.4-5.6 2.2/2704=68, 2.2/2706=68...(7) QB GLU 76 - H ARG 74 far 0 100 0 - 6.2-7.2 QB GLN 82 - H ARG 74 far 0 100 0 - 7.7-10.3 QG PRO 75 - H ARG 374 far 0 98 0 - 9.5-12.5 Violated in 18 structures by 0.18 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.81: HB3 ARG 74 + H ARG 74 OK 59 63 100 94 2.9-4.0 4.1=68, 3.3/994=30...(9) HG2 ARG 70 + H ARG 74 OK 52 71 78 96 3.2-5.2 1.8/997=49, 3659=48...(9) QD LYS 80 - H ARG 374 far 5 63 8 - 4.5-7.8 QE MET 83 - H ARG 74 far 0 100 0 - 5.5-7.3 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.5-9.9 QE MET 83 - H ARG 374 far 0 100 0 - 5.9-10.7 QB LEU 84 - H ARG 374 far 0 93 0 - 6.6-7.9 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.5-9.9 QD LYS 80 - H ARG 74 far 0 63 0 - 9.2-10.7 Violated in 8 structures by 0.08 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.29: HG3 ARG 70 + H ARG 74 OK 29 90 35 92 3.0-5.3 1.8/3659=36, 4.1/314=31...(11) ?HB3 LEU 73 - H ARG 74 poor 19 56 100 34 3.2-3.9 2678/2704=13...(3) HB3 ARG 78 - H ARG 74 far 0 90 0 - 6.9-10.0 HB3 LEU 68 - H ARG 74 far 0 60 0 - 9.0-9.5 Violated in 20 structures by 1.19 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.2-3.1 4.6=79, 1.8/999=71...(11) ?HB3 LEU 73 + H ARG 74 OK 83 91 100 92 3.2-3.9 752/290=40, 235/3.5=37...(8) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.96, 8.35, 112.81 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 3.2-3.9 753/290=90, 1899/3.5=81...(10) QD2 LEU 68 - H ARG 74 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 4.6-5.1 4.9=93, 1783/3.5=81...(9) QD2 LEU 73 - H ARG 374 far 0 100 0 - 8.9-10.3 Violated in 7 structures by 0.05 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 3.7-4.5 4.9=88, 1928/290=75...(10) ?HB3 LEU 73 - H ARG 74 poor 20 39 100 51 3.2-3.9 1777/1001=18, 237/3.5=16...(6) HB3 ARG 44 - H ARG 74 far 0 81 0 - 9.1-10.4 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 6 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 92 97 100 95 3.2-3.9 2683/2706=37...(9) HG LEU 73 + H ARG 74 OK 72 73 100 98 4.4-4.7 2.1/1001=56, 3.0/999=54...(9) QD1 LEU 84 + H ARG 374 OK 51 63 85 96 4.4-6.0 2996/2610=38...(10) QD1 LEU 87 - H ARG 374 far 0 63 0 - 7.1-8.0 QD1 LEU 84 - H ARG 74 far 0 63 0 - 8.8-12.4 QD1 LEU 87 - H ARG 74 far 0 63 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 3 out of 4 assignments used, quality = 0.87: QG2 VAL 77 + H ARG 74 OK 77 100 85 91 4.5-7.1 1739=75, 1741/292=42...(4) QG1 VAL 77 + H ARG 74 OK 28 96 33 89 4.9-6.7 2.1/1739=63, 8198/4.2=52 ?HB3 LEU 73 + H ARG 74 OK 21 100 100 21 3.2-3.9 2681/2704=21 QD2 LEU 86 - H ARG 74 far 12 100 13 - 5.4-8.0 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: * HG2 GLU 76 + H GLU 76 OK 97 97 100 100 1.9-2.6 1.8/1011=78, 2737=69...(10) Violated in 1 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.5-4.9 1741=82, 1737/294=68...(12) QG1 VAL 77 + H GLU 76 OK 94 100 95 100 3.2-5.6 2.1/1741=66, 3.9/294=59...(11) QD2 LEU 86 - H GLU 76 far 0 99 0 - 7.7-10.4 Violated in 4 structures by 0.08 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.62: ?HB3 LEU 73 + H GLU 76 OK 62 96 65 99 6.1-6.9 2695/3.6=91, 2697/4.0=57...(6) QD1 LEU 84 - H GLU 376 far 15 99 15 - 5.7-8.0 QD1 LEU 84 - H GLU 76 far 0 99 0 - 8.6-12.3 Violated in 20 structures by 1.40 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.24: HG3 ARG 70 + H GLU 76 OK 24 87 40 70 5.1-7.0 2604/292=35, 2682/310=30...(4) ?HB3 LEU 73 - H GLU 76 far 2 61 3 - 6.1-6.9 HB3 LYS 80 - H GLU 376 lone 0 96 23 1 4.4-8.7 HB3 ARG 78 - H GLU 76 far 0 87 0 - 6.4-8.1 HB3 LYS 80 - H GLU 76 far 0 96 0 - 8.0-10.6 Violated in 20 structures by 1.64 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: * QB GLU 76 + H GLU 76 OK 84 85 100 99 2.1-2.7 3.4=88, 2.5/1011=43...(12) QG PRO 75 + H GLU 76 OK 62 76 100 82 2.1-3.2 2.2/310=39, 4.7=34...(8) QG PRO 75 - H GLU 376 far 0 76 0 - 7.5-11.2 QB GLN 82 - H GLU 76 far 0 97 0 - 7.5-9.4 HB2 GLU 81 - H GLU 376 far 0 100 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-3.7 1.8/1005=74, 2743/3.0=72...(9) Violated in 3 structures by 0.05 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.95: HB3 ARG 74 + H GLU 76 OK 93 100 100 93 3.0-4.6 2693/3.6=55, 2672/296=45...(6) QE MET 83 + H GLU 76 OK 27 76 68 53 4.3-6.7 1643/3.6=41, 1647/296=12 HG2 ARG 78 - H GLU 76 far 5 63 8 - 4.4-8.6 QE MET 83 - H GLU 376 far 0 76 0 - 6.0-10.1 HG LEU 84 - H GLU 376 far 0 78 0 - 8.3-10.3 HG LEU 86 - H GLU 76 far 0 98 0 - 9.9-12.7 Violated in 3 structures by 0.04 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 - H GLU 376 far 5 100 5 - 4.5-7.9 HB2 LYS 80 - H GLU 76 far 0 100 0 - 8.1-10.8 QB ARG 66 - H GLU 76 far 0 97 0 - 9.9-12.5 Violated in 20 structures by 2.79 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLU 76 + H VAL 77 OK 56 57 100 97 2.3-3.6 1.8/2755=63, 2.5/1017=53...(7) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.97: * HB VAL 77 + H VAL 77 OK 97 98 100 99 2.2-3.7 2.1/1737=75, 2774=72...(9) HB2 MET 83 - H VAL 77 far 0 83 0 - 7.4-9.2 Violated in 15 structures by 0.14 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 99 2.6-3.8 4.0=77, 3.4/294=57...(7) QG PRO 75 + H VAL 77 OK 45 98 60 76 4.3-5.3 4.7/294=37, 2.2/304=37...(4) QB GLN 82 - H VAL 77 far 0 100 0 - 6.9-8.4 QB ARG 70 - H VAL 77 far 0 89 0 - 7.4-9.1 QG PRO 75 - H VAL 377 far 0 98 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.46: HG2 ARG 78 + H VAL 77 OK 46 83 63 89 3.4-6.5 1730/1737=65...(5) QE MET 83 - H VAL 77 poor 7 71 43 22 3.6-7.4 1025/295=21, 1644/3.0=2 QD LYS 80 - H VAL 377 far 0 99 0 - 5.4-8.2 HG2 ARG 70 - H VAL 77 far 0 100 0 - 5.7-8.5 QD LYS 80 - H VAL 77 far 0 99 0 - 7.2-9.3 QE MET 83 - H VAL 377 far 0 71 0 - 7.5-12.0 Violated in 20 structures by 1.28 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 78 - H VAL 77 far 12 100 13 - 4.6-6.1 HG3 ARG 70 - H VAL 77 far 0 100 0 - 6.6-8.9 Violated in 20 structures by 1.42 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.4-5.0 1.8/1021=75, 4.0/1026=68...(13) HE2 LYS 80 - H ARG 78 far 12 93 13 - 5.2-8.6 HE2 LYS 80 - H ARG 378 far 0 93 0 - 8.3-11.2 Violated in 15 structures by 0.23 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + H ARG 78 OK 100 100 100 100 4.0-5.0 1.8/1020=83, 4.0/1026=71...(12) HB2 ASP 37 - H ARG 78 far 0 71 0 - 9.9-13.3 Violated in 16 structures by 0.12 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.41: HG2 MET 83 + H ARG 78 OK 41 100 45 91 5.2-6.8 2823/1026=50...(6) Violated in 20 structures by 1.36 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.92: * HG2 GLU 76 + H ARG 78 OK 92 100 100 93 4.4-5.6 2744/300=56, 2737/296=53...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 7.9-10.3 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.9-14.0 Violated in 12 structures by 0.33 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 2.9-4.1 2759=84, 2.1/1738=68...(8) Violated in 15 structures by 0.22 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 8 assignments used, quality = 0.89: * HG2 ARG 78 + H ARG 78 OK 82 83 100 99 1.9-4.5 3.0/1026=47...(13) QE MET 83 + H ARG 78 OK 40 71 68 84 2.3-6.7 1645/1026=31...(11) QD LYS 80 - H ARG 378 far 0 99 0 - 6.3-8.1 QD LYS 80 - H ARG 78 far 0 99 0 - 6.5-8.4 QE MET 83 - H ARG 378 far 0 71 0 - 7.3-11.7 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.6-10.3 HB2 LEU 86 - H ARG 78 far 0 90 0 - 8.8-11.4 Violated in 5 structures by 0.05 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: * HB3 ARG 78 + H ARG 78 OK 99 100 100 99 3.0-3.9 4.1=63, 1729/1738=45...(13) HB3 LYS 80 - H ARG 378 far 0 68 0 - 7.5-12.4 HG3 ARG 70 - H ARG 78 far 0 100 0 - 7.7-10.9 HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.7-9.5 Violated in 17 structures by 0.16 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.9-4.3 1738=84, 1737/295=57...(16) QG1 VAL 77 + H ARG 78 OK 95 96 100 99 2.7-4.0 2.1/1738=59, 2.1/1024=57...(14) QD2 LEU 86 - H ARG 78 far 0 100 0 - 6.5-8.9 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 1.9-3.3 1737=87, 2.1/1016=49...(16) * QG1 VAL 77 + H VAL 77 OK 94 96 100 98 1.9-3.7 2.1/1737=58, 2.1/1016=49...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.4-5.6 1.8/1030=81, 4.0/1035=67...(13) HE2 LYS 80 + H SER 79 OK 36 93 45 87 4.9-8.2 1039/4.7=40, 2877/3.0=35...(7) Violated in 10 structures by 0.25 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.4-5.5 4.0/1035=65, 3.0/2830=62...(11) QB PRO 40 - H SER 79 far 0 73 0 - 8.4-10.9 Violated in 3 structures by 0.09 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.49: QG GLN 82 + H SER 79 OK 49 63 100 78 1.9-4.4 1056/322=45, 2934=40...(4) Violated in 8 structures by 0.13 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 - 8.2-9.8 Violated in 20 structures by 5.47 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.6-7.6 QB ARG 66 - H SER 379 far 0 98 0 - 9.4-10.9 HB2 LYS 80 - H SER 379 far 0 81 0 - 9.9-14.1 Violated in 20 structures by 3.35 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 8 assignments used, quality = 0.99: HG2 ARG 78 + H SER 79 OK 96 99 98 99 3.4-5.0 3.0/1035=56, 2830=51...(10) QE MET 83 + H SER 79 OK 64 97 70 94 2.7-7.1 1645/1035=40...(13) QD LYS 80 - H SER 79 far 0 81 0 - 5.8-7.9 QD LYS 80 - H SER 379 far 0 81 0 - 7.7-11.0 QB LEU 84 - H SER 79 far 0 99 0 - 8.1-9.2 QE MET 83 - H SER 379 far 0 97 0 - 8.2-13.1 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.6-10.9 Violated in 11 structures by 0.34 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.86: HB3 ARG 78 + H SER 79 OK 86 87 100 99 1.9-3.7 3.0/328=60, 4.7=46...(12) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.7-7.5 HB3 LYS 80 - H SER 379 far 0 96 0 - 9.0-15.0 Violated in 1 structures by 0.02 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.78: QG2 VAL 77 + H SER 79 OK 71 96 75 99 5.0-7.4 1729/1035=76, 2766=67...(7) QG1 VAL 77 + H SER 79 OK 23 100 25 93 5.1-7.4 2.1/2766=62, 2764/4.6=59...(6) QD2 LEU 86 - H SER 79 far 2 99 3 - 6.3-9.0 Violated in 20 structures by 0.33 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: * HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.9-4.9 1.8/1039=83, 2895=64...(15) HE3 LYS 80 - H LYS 380 far 0 99 0 - 6.7-11.4 Violated in 3 structures by 0.03 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + H LYS 80 OK 100 100 100 100 2.0-4.9 1.8/1037=75, 285/3.0=63...(17) HD2 ARG 78 - H LYS 80 far 2 87 3 - 4.4-9.3 HE2 LYS 80 - H LYS 380 far 0 100 0 - 6.2-11.3 HD2 ARG 66 - H LYS 380 far 0 99 0 - 8.6-11.7 Violated in 6 structures by 0.04 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 11 assignments used, quality = 0.99: * QD LYS 80 + H LYS 80 OK 93 93 100 100 2.6-4.5 2.5/1039=60, 289/4.1=58...(13) QE MET 83 + H LYS 80 OK 86 87 100 99 2.6-5.3 1639/3.0=73...(11) QD LYS 80 - H LYS 380 far 7 93 8 - 4.8-9.0 QE MET 83 - H LYS 380 far 7 87 8 - 5.3-10.4 HG2 ARG 78 - H LYS 80 far 0 95 0 - 6.2-8.5 QB LEU 84 - H LYS 80 far 0 100 0 - 6.6-8.0 HG2 ARG 70 - H LYS 380 far 0 97 0 - 7.9-10.4 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.5-10.9 HG2 ARG 78 - H LYS 380 far 0 95 0 - 9.9-16.1 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 4 assignments used, quality = 1.00: * HG3 LYS 80 + H LYS 80 OK 100 100 100 100 3.3-4.6 730/3.0=82, 5.3=73...(10) HG3 LYS 80 - H LYS 380 far 0 100 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.96: * HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.5-3.5 4.1=100 HB3 ARG 78 - H LYS 80 poor 19 87 33 67 5.6-7.5 1035/4.7=53, 1645/1650=30 HB3 LYS 80 - H LYS 380 far 5 96 5 - 5.7-13.4 HG3 ARG 70 - H LYS 380 far 0 87 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.1=100 HB2 LYS 80 - H LYS 380 far 0 99 0 - 7.1-12.0 QB ARG 66 - H LYS 380 far 0 87 0 - 7.3-10.1 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 5 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 4.5-6.5 2.5/2896=75, 5.0/1049=67...(12) HD2 ARG 66 - H GLU 381 far 8 60 13 - 6.1-8.9 HD3 ARG 66 - H GLU 381 far 4 78 5 - 5.9-10.4 HD2 ARG 78 - H GLU 81 far 2 100 3 - 5.6-10.0 HE2 LYS 80 - H GLU 381 far 0 81 0 - 8.5-12.9 Violated in 3 structures by 0.09 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.97: * QD1 LEU 84 + H GLU 81 OK 97 100 98 100 4.2-5.2 1636/1649=66...(10) QD1 LEU 87 - H GLU 81 far 0 100 0 - 8.2-9.6 QD1 LEU 84 - H GLU 381 far 0 100 0 - 9.6-13.6 Violated in 16 structures by 0.19 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 3.2-4.6 3.0/1049=84, 3.0/1048=73...(7) Violated in 1 structures by 0.01 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 2.4-4.1 1.8/1049=89, 4.5=57...(9) HG3 ARG 70 - H GLU 381 far 0 87 0 - 6.0-8.3 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.2-8.4 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.1-15.5 Violated in 11 structures by 0.18 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 100 90 2.4-3.9 1.8/1048=51, 4.5=33...(7) HB2 LYS 80 - H GLU 381 far 0 83 0 - 9.6-14.0 Violated in 19 structures by 0.48 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.82: * HB2 GLU 81 + H GLU 81 OK 82 87 100 95 2.8-3.6 1.8/2920=48, 3.9=48...(10) QB GLN 82 - H GLU 81 poor 19 100 28 68 4.2-5.0 3.5/335=37, 4.0/350=22...(6) QG PRO 75 - H GLU 381 far 5 98 5 - 4.4-7.2 QB ARG 70 - H GLU 381 far 0 89 0 - 6.0-8.3 QB GLU 76 - H GLU 381 far 0 100 0 - 6.3-10.5 QG PRO 75 - H GLU 81 far 0 98 0 - 8.2-9.9 Violated in 17 structures by 0.43 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.90: * HG3 GLU 81 + H GLU 81 OK 82 83 100 99 2.3-3.9 1.8/2912=59, 3.0/1050=53...(9) HB2 MET 83 + H GLU 81 OK 42 83 60 85 4.5-5.7 3004/1046=37...(6) Violated in 2 structures by 0.01 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.99: * HG2 GLU 81 + H GLU 81 OK 98 99 100 100 1.9-2.5 2912=69, 2906/3.0=57...(12) QG GLN 82 + H GLU 81 OK 39 83 63 75 4.0-5.7 4.3/335=42, 4.8/350=28...(7) Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.43: * HE2 LYS 80 + H GLN 82 OK 43 95 50 91 4.9-7.1 2894/335=52, 285/2905=35...(9) HD2 ARG 66 - H GLN 382 far 0 100 0 - 7.2-8.8 Violated in 16 structures by 0.98 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: QB PRO 40 - H GLN 82 far 0 100 0 - 9.5-11.8 Violated in 20 structures by 5.98 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.63: * QG GLN 82 + H GLN 82 OK 63 81 100 78 2.1-3.6 4.3=42, 1031/322=30...(5) Violated in 6 structures by 0.09 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 - 6.0-8.1 Violated in 20 structures by 3.86 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.0-4.0 2914=76, 3.0/1062=64...(8) HB2 MET 83 + H GLN 82 OK 87 99 100 88 4.1-4.7 4.1/338=47, 1.8/1061=42...(7) HG3 GLU 113 - H GLN 82 far 0 100 0 - 8.8-14.3 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 1 assignment used, quality = 0.00: HB2 ARG 74 - H GLN 82 far 0 92 0 - 9.2-11.9 Violated in 20 structures by 7.38 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.80: HB3 ARG 78 + H GLN 82 OK 65 87 85 87 4.3-6.4 1035/322=55...(5) HB3 LYS 80 + H GLN 82 OK 43 96 50 90 4.6-6.1 1048/335=61...(5) HG3 ARG 70 - H GLN 382 far 0 87 0 - 8.0-10.0 HB3 LYS 80 - H GLN 382 far 0 96 0 - 9.4-15.3 Violated in 16 structures by 0.37 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.76: HB3 MET 83 + H GLN 82 OK 65 89 80 92 5.4-6.0 4.1/338=58, 1.8/1058=41...(6) * HG2 LYS 80 + H GLN 82 OK 32 71 65 69 4.7-6.5 4.1/1054=41, 4.2/2905=29 Violated in 20 structures by 0.61 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 95 3.8-4.2 1.8/2922=49, 4.5=46...(7) QG PRO 75 - H GLN 382 far 0 87 0 - 6.6-8.2 QB ARG 70 - H GLN 382 far 0 97 0 - 7.6-9.8 QG PRO 75 - H GLN 82 far 0 87 0 - 8.5-9.7 QB GLU 76 - H GLN 382 far 0 78 0 - 8.8-12.7 Violated in 20 structures by 0.52 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: * HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.2-3.5 3.5=100 HB3 LEU 62 - HE21 GLN 391 far 0 78 0 - 8.3-12.2 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 95 + HE21 GLN 91 OK 98 99 100 98 3.0-4.5 1719/1.7=82, 1720=65...(7) QG ARG 48 + HE21 GLN 391 OK 71 100 93 77 3.1-5.8 3.4/414=52, 1162/1.7=30 QG ARG 66 - HE21 GLN 391 far 0 63 0 - 8.5-12.6 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 9.1-10.4 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.2-10.9 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 3 assignments used, quality = 0.99: * HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.6 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.4-11.0 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.21: HA LEU 73 + H MET 83 OK 21 71 33 93 5.9-7.8 4.1/1072=61, ~2974=52...(4) HD2 ARG 70 - H MET 383 far 0 87 0 - 7.2-12.4 QD ARG 74 - H MET 83 far 0 92 0 - 8.7-11.0 Violated in 20 structures by 1.69 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 5 assignments used, quality = 0.86: * HD2 ARG 78 + H MET 83 OK 76 100 78 99 2.7-6.8 4.0/1077=70...(6) HE2 LYS 80 + H MET 83 OK 40 93 50 86 3.6-7.1 1044/350=49, 285/2903=45...(5) HD2 ARG 66 - H MET 383 far 0 78 0 - 8.7-10.2 HE2 LYS 80 - H MET 383 far 0 93 0 - 8.8-11.9 HD3 ARG 66 - H MET 383 far 0 60 0 - 9.0-11.3 Violated in 6 structures by 0.15 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.97: * HG2 MET 83 + H MET 83 OK 97 100 100 97 1.9-4.4 2984=56, 1.8/2981=43...(13) HG2 MET 83 - H MET 383 far 0 100 0 - 8.7-10.7 HB2 CYS 69 - H MET 383 far 0 100 0 - 9.1-10.3 Violated in 18 structures by 0.53 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 - 7.9-10.5 Violated in 20 structures by 6.58 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 10 assignments used, quality = 0.93: * QE MET 83 + H MET 83 OK 86 87 100 99 2.0-4.0 1648=54, 3.4/1068=45...(16) QB LEU 84 + H MET 83 OK 51 100 55 93 4.5-5.1 3013/348=48, 2.5/1074=41...(10) QD LYS 80 - H MET 83 far 14 93 15 - 4.2-6.6 HG2 ARG 78 - H MET 83 far 2 95 3 - 4.5-7.0 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.3-6.3 QE MET 83 - H MET 383 far 0 87 0 - 5.8-10.9 QD LYS 80 - H MET 383 far 0 93 0 - 6.9-9.7 HG2 ARG 70 - H MET 383 far 0 97 0 - 8.3-10.8 Violated in 7 structures by 0.11 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + H MET 83 OK 91 93 98 100 5.2-6.4 1784/3.0=82...(11) QD2 LEU 73 - H MET 383 far 0 93 0 - 6.8-7.9 Violated in 20 structures by 0.84 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 73 - H MET 383 far 12 99 13 - 6.2-7.4 ?HB3 LEU 73 - H MET 83 poor 9 39 23 - 6.2-7.6 QD1 LEU 73 - H MET 83 far 0 99 0 - 7.6-8.7 QD2 LEU 62 - H MET 383 far 0 96 0 - 9.6-12.3 Violated in 20 structures by 0.69 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.8-5.5 8316/3.0=80, 3025/348=71...(12) QD1 LEU 87 - H MET 83 far 0 99 0 - 6.3-7.9 QD1 LEU 84 - H MET 383 far 0 99 0 - 7.9-10.9 QD1 LEU 87 - H MET 383 far 0 99 0 - 10.0-11.3 Violated in 8 structures by 0.47 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - H MET 83 far 2 100 3 - 6.2-7.6 Violated in 20 structures by 1.76 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - H MET 83 far 2 91 3 - 6.2-7.6 HB2 LEU 73 - H MET 383 far 0 93 0 - 7.8-9.9 HB2 LEU 73 - H MET 83 far 0 93 0 - 7.9-9.3 Violated in 20 structures by 1.41 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.70: * HB3 ARG 78 + H MET 83 OK 70 97 80 91 3.7-5.7 1645/1648=53...(6) HG3 ARG 70 - H MET 383 far 0 97 0 - 8.3-10.2 Violated in 16 structures by 0.66 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 2.3-3.4 2987=49, 1.8/2985=48...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.6-6.9 HB2 MET 83 - H LEU 384 far 0 95 0 - 9.3-10.8 HG3 GLU 113 - H LEU 84 far 0 89 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 10 assignments used, quality = 0.98: * QB LEU 84 + H LEU 84 OK 97 99 100 98 2.2-2.8 3013=61, 2.5/1080=41...(17) QE MET 83 + H LEU 84 OK 31 97 35 92 3.7-4.9 1636/1080=38...(12) QD LYS 80 - H LEU 84 far 8 81 10 - 3.3-7.3 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.9-5.4 QE MET 83 - H LEU 384 far 0 97 0 - 5.8-10.3 HG2 ARG 70 - H LEU 384 far 0 87 0 - 6.5-9.3 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.7-9.7 QD LYS 80 - H LEU 384 far 0 81 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.9-3.8 3025=99, 2.5/3013=62...(19) QD1 LEU 87 - H LEU 84 far 7 100 8 - 4.2-5.7 QD1 LEU 84 - H LEU 384 far 0 100 0 - 7.8-11.3 QD1 LEU 87 - H LEU 384 far 0 100 0 - 8.9-10.8 QD1 LEU 65 - H LEU 384 far 0 95 0 - 9.3-10.6 QD2 LEU 89 - H LEU 84 far 0 100 0 - 9.7-10.8 Violated in 8 structures by 0.14 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 384 OK 99 99 100 100 4.2-5.4 2997/3025=93...(14) QD1 LEU 73 - H LEU 84 far 0 99 0 - 7.7-8.7 QD2 LEU 62 - H LEU 384 far 0 96 0 - 8.3-10.9 Violated in 5 structures by 0.05 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 384 OK 99 99 100 100 5.3-6.3 2938/3.2=85, 2.1/1081=84...(16) QD2 LEU 73 + H LEU 84 OK 99 99 100 100 5.2-6.2 1784/3.5=83, 1072/348=70...(10) Violated in 5 structures by 0.03 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: HB2 MET 83 - H GLU 85 far 0 65 0 - 4.9-5.6 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.5-8.1 Violated in 20 structures by 1.82 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.85: HB VAL 88 + H GLU 85 OK 85 95 100 89 4.0-4.3 1092/360=34, 2.1/1089=31...(10) HB2 LEU 87 - H GLU 85 far 0 98 0 - 7.8-7.9 Violated in 20 structures by 1.00 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.67: * HG2 GLU 85 + H GLU 85 OK 67 78 100 86 2.7-4.1 326/2.9=38, 1.8/3037=34...(6) HG2 GLU 81 - H GLU 85 far 0 100 0 - 6.2-7.8 Violated in 18 structures by 0.54 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.57: QB GLN 82 + H GLU 85 OK 57 100 75 77 4.5-4.9 2.5/385=52, 4.0/356=26...(6) HB2 GLU 81 - H GLU 85 far 0 97 0 - 4.9-6.6 QB ARG 70 - H GLU 385 far 0 73 0 - 7.2-9.1 QG PRO 75 - H GLU 385 far 0 90 0 - 7.4-9.8 HB2 GLU 113 - H GLU 85 far 0 93 0 - 8.4-9.4 QG PRO 75 - H GLU 85 far 0 90 0 - 9.8-12.1 Violated in 20 structures by 1.45 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 11 assignments used, quality = 0.91: QB LEU 84 + H GLU 85 OK 91 93 100 97 2.4-2.7 4.0=51, 3.4/355=42...(12) HB2 LEU 86 - H GLU 85 far 15 100 15 - 4.5-5.1 QE MET 83 - H GLU 85 far 0 100 0 - 5.6-6.8 QD LYS 80 - H GLU 85 far 0 63 0 - 5.9-9.5 QE MET 83 - H GLU 385 far 0 100 0 - 7.8-12.4 HG2 ARG 78 - H GLU 85 far 0 100 0 - 7.9-10.4 HG2 ARG 70 - H GLU 385 far 0 71 0 - 8.2-11.0 HB2 LEU 62 - H GLU 385 far 0 89 0 - 8.7-10.0 QD LYS 80 - H GLU 385 far 0 63 0 - 9.6-12.8 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 6 assignments used, quality = 0.92: HB3 LEU 86 + H GLU 85 OK 92 96 100 96 5.5-6.4 1096/360=85, 4.6/357=60...(4) HB3 LEU 62 - H GLU 385 far 0 96 0 - 7.3-8.3 HB3 LEU 65 - H GLU 385 far 0 76 0 - 7.4-8.3 HB3 LEU 89 - H GLU 85 far 0 99 0 - 7.5-8.4 Violated in 20 structures by 1.06 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + H GLU 85 OK 100 100 100 100 3.3-3.8 2.1/1084=98, 3151/2.9=81...(8) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.98: * QG1 VAL 88 + H GLU 85 OK 90 90 100 100 5.0-5.2 2.1/1084=96, 2.1/1089=69...(9) QD2 LEU 86 + H GLU 85 OK 76 100 83 92 3.5-6.2 1098/360=69, 3.2/1088=48...(4) QG2 VAL 77 - H GLU 85 far 0 100 0 - 9.0-12.9 QG1 VAL 77 - H GLU 85 far 0 96 0 - 9.7-13.1 QD2 LEU 86 - H GLU 385 far 0 100 0 - 9.8-13.4 Violated in 15 structures by 0.21 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.9-4.6 3024=87, 2.5/1087=81...(10) QD1 LEU 87 + H GLU 85 OK 97 100 100 97 4.2-5.2 3117/1087=65...(7) QD1 LEU 65 - H GLU 385 far 0 95 0 - 7.8-9.2 QD2 LEU 89 - H GLU 85 far 0 100 0 - 8.0-8.7 QD1 LEU 84 - H GLU 385 far 0 100 0 - 9.3-12.8 Violated in 15 structures by 0.13 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: * HB VAL 88 + H LEU 86 OK 87 99 100 87 4.2-4.4 1084/360=58, 4.0/362=37...(5) HB2 LEU 87 - H LEU 86 far 0 100 0 - 6.4-6.5 HB2 LEU 87 - H LEU 386 far 0 100 0 - 9.1-11.1 Violated in 20 structures by 0.62 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 - 5.4-6.0 HG3 GLU 81 - H LEU 86 far 0 95 0 - 7.8-10.4 HG3 GLU 113 - H LEU 86 far 0 89 0 - 8.6-11.9 Violated in 20 structures by 1.91 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.24: QB GLN 82 + H LEU 86 OK 24 89 40 68 5.1-6.0 2.5/381=49, 1086/360=37 QG PRO 75 - H LEU 386 far 0 100 0 - 8.5-11.1 QB ARG 70 - H LEU 386 far 0 100 0 - 9.3-10.8 QG PRO 75 - H LEU 86 far 0 100 0 - 9.4-11.7 Violated in 20 structures by 1.63 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 4 out of 8 assignments used, quality = 0.97: * HB2 LEU 86 + H LEU 86 OK 84 87 100 97 2.0-2.5 1.8/1096=47, 4.0=40...(18) HG LEU 86 + H LEU 86 OK 59 76 80 97 2.1-4.6 2.1/1098=44, 2.1/1099=41...(13) HG LEU 87 + H LEU 86 OK 46 68 93 73 4.0-4.2 2.1/1097=26, 3100/359=21...(10) QB LEU 84 + H LEU 86 OK 26 65 48 84 4.4-4.4 1087/360=31, 2.5/383=25...(10) QE MET 83 - H LEU 86 far 0 98 0 - 6.1-7.0 HG2 ARG 78 - H LEU 86 far 0 93 0 - 7.4-10.5 QE MET 83 - H LEU 386 far 0 98 0 - 7.5-12.6 HG LEU 87 - H LEU 386 far 0 68 0 - 8.7-11.4 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 6 assignments used, quality = 0.96: * HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.9-3.6 4.0=78, 1.8/3073=63...(16) HB3 LEU 89 - H LEU 86 far 0 99 0 - 5.8-6.6 HB3 LEU 65 - H LEU 386 far 0 76 0 - 8.6-9.6 HB3 LEU 62 - H LEU 386 far 0 96 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 87 + H LEU 86 OK 98 99 100 99 5.1-5.2 1106/359=73, 847/377=52...(10) QD2 LEU 87 - H LEU 386 far 0 99 0 - 6.3-7.8 Violated in 20 structures by 0.60 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.9-4.1 827/3.0=70, 2.1/1099=66...(13) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.4-5.7 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.4-12.3 QG1 VAL 77 - H LEU 86 far 0 96 0 - 8.9-12.8 QD2 LEU 86 - H LEU 386 far 0 100 0 - 9.3-13.0 Violated in 4 structures by 0.07 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.97: * QD1 LEU 86 + H LEU 86 OK 97 97 100 100 2.4-3.7 2.1/1098=71, 2.1/3075=60...(15) QD1 LEU 86 - H LEU 386 far 0 97 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.77: QD1 LEU 73 + H LEU 386 OK 77 99 80 97 5.5-6.7 1103/363=68...(6) QD2 LEU 62 - H LEU 386 far 0 100 0 - 7.1-9.6 QD1 LEU 73 - H LEU 86 far 0 99 0 - 7.4-8.4 Violated in 20 structures by 1.26 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.77: QD2 LEU 73 + H LEU 86 OK 77 100 78 99 4.9-5.8 3068/1099=66...(13) QD2 LEU 73 - H LEU 386 far 0 100 0 - 6.8-7.3 Violated in 20 structures by 1.33 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 99 100 100 99 4.3-5.6 1101/359=65...(11) QD2 LEU 73 + H LEU 387 OK 97 100 98 100 5.4-5.9 2.1/1103=66...(8) Violated in 20 structures by 0.34 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 387 OK 100 100 100 100 4.7-5.7 1927=89, 8278/3100=71...(11) QD1 LEU 73 - H LEU 87 far 0 100 0 - 6.5-7.7 QD2 LEU 62 - H LEU 387 far 0 100 0 - 7.5-10.0 Violated in 19 structures by 0.57 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.7-3.3 3096=75, 2.1/3091=62...(15) QD1 LEU 84 + H LEU 87 OK 30 99 33 94 4.7-6.6 2.5/3011=42...(11) QD2 LEU 89 - H LEU 87 far 0 100 0 - 5.8-7.4 QD1 LEU 87 - H LEU 387 far 0 99 0 - 7.1-8.6 QD1 LEU 84 - H LEU 387 far 0 99 0 - 7.6-11.3 QD1 LEU 65 - H LEU 387 far 0 83 0 - 8.2-9.9 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 6 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 3.8-4.7 827/3.6=70, 2.1/3076=62...(7) QG1 VAL 88 - H LEU 87 far 2 76 3 - 5.5-5.6 QD2 LEU 86 - H LEU 387 far 0 99 0 - 7.6-11.3 QG2 VAL 77 - H LEU 87 far 0 100 0 - 9.8-13.7 Violated in 16 structures by 0.38 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 3.3-3.4 3091=97, 847/2.9=66...(16) QD2 LEU 87 - H LEU 387 far 17 100 18 - 4.9-6.3 HG LEU 65 - H LEU 387 far 0 78 0 - 9.4-11.8 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 4 assignments used, quality = 0.85: QG2 VAL 88 + H LEU 87 OK 85 87 100 98 4.0-4.3 3.2/376=64, 3161/364=60...(8) QG2 VAL 88 - H LEU 387 far 0 87 0 - 10.0-11.3 Violated in 8 structures by 0.02 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.3-3.4 3083=75, 1.8/3084=72...(9) HB3 LEU 89 + H LEU 87 OK 42 100 55 77 5.2-5.6 1886/3.6=46, 1131/366=44 HB3 LEU 65 - H LEU 387 far 0 90 0 - 8.1-9.2 HB3 LEU 86 - H LEU 387 far 0 100 0 - 9.0-10.9 HB3 LEU 62 - H LEU 387 far 0 85 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 3 out of 10 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 87 OK 80 87 100 93 2.2-3.4 3084=35, 1.8/3083=33...(11) HG LEU 87 + H LEU 87 OK 66 68 100 97 1.9-2.0 2.1/3091=48, 2.1/3096=45...(15) HG LEU 86 + H LEU 87 OK 51 76 75 90 4.0-4.9 2.1/1105=40, 3.0/3084=32...(8) QB LEU 84 - H LEU 87 far 0 65 0 - 4.7-4.9 HG LEU 87 - H LEU 387 far 0 68 0 - 6.6-9.6 QE MET 83 - H LEU 87 far 0 98 0 - 6.7-8.3 QE MET 83 - H LEU 387 far 0 98 0 - 7.2-11.9 HB2 LEU 86 - H LEU 387 far 0 87 0 - 9.0-11.5 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.1-13.0 HG LEU 86 - H LEU 387 far 0 76 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + H LEU 87 OK 98 100 100 98 3.6-3.6 4.1=56, 3.0/3100=45...(11) HB VAL 88 + H LEU 87 OK 97 100 100 97 4.3-4.5 2.1/1107=45, 3.0/376=43...(9) HB2 LEU 87 - H LEU 387 far 0 100 0 - 6.9-8.9 Violated in 20 structures by 0.08 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 2.1-2.2 3.0=92, 1725/431=28...(15) QG ARG 48 - H ALA 395 far 0 100 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 4.7-5.5 2.1/1113=80...(11) Violated in 20 structures by 0.55 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 96 + H ALA 95 OK 80 81 100 100 4.1-5.3 2.1/1112=70, 1181/431=48...(15) Violated in 19 structures by 0.49 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 395 OK 100 100 100 100 4.3-4.4 1713/3.1=87, ~8175=57...(8) Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 - H VAL 388 far 5 99 5 - 5.9-6.3 HG2 PRO 112 - H VAL 88 far 0 78 0 - 6.2-6.5 Violated in 20 structures by 1.12 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 88 + H VAL 88 OK 97 99 100 98 2.2-2.4 2.1/1121=59, 2.1/1122=49...(12) HB2 LEU 87 + H VAL 88 OK 95 100 100 95 3.9-3.9 1.8/1119=49, 3107=37...(9) HB2 LEU 87 - H VAL 388 far 0 100 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 95 96 100 100 2.5-2.7 3.0/1119=56, 2.1/1123=54...(14) HG3 PRO 112 + H VAL 88 OK 63 71 100 88 4.5-4.7 3777/1122=35...(9) HG LEU 86 - H VAL 88 far 0 98 0 - 5.5-6.8 HG LEU 84 - H VAL 88 far 0 78 0 - 5.6-6.9 QE MET 83 - H VAL 88 far 0 76 0 - 7.9-9.5 HG LEU 87 - H VAL 388 far 0 96 0 - 8.4-11.6 QE MET 83 - H VAL 388 far 0 76 0 - 8.6-13.0 QB ARG 48 - H VAL 388 far 0 93 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 3.8-4.1 1.8/3107=60, 4.7=55...(9) HG LEU 89 - H VAL 88 far 0 89 0 - 6.7-7.2 HB3 LEU 87 - H VAL 388 far 0 71 0 - 8.0-9.8 QD LYS 80 - H VAL 88 far 0 65 0 - 8.2-12.3 Violated in 20 structures by 0.28 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H VAL 88 OK 91 99 100 92 4.6-4.9 1131/401=71, 1146/405=50...(6) HB3 LEU 86 + H VAL 88 OK 84 100 100 84 4.5-5.4 3083/369=59, 4.0/362=55...(4) HB3 LEU 65 - H VAL 388 far 5 97 5 - 5.9-6.9 HB3 LEU 62 - H VAL 388 far 0 71 0 - 7.7-8.9 HB3 LEU 86 - H VAL 388 far 0 100 0 - 9.9-11.8 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 3 assignments used, quality = 0.99: * QG2 VAL 88 + H VAL 88 OK 99 100 100 100 2.3-2.7 3161=88, 2.1/1122=55...(12) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.6-3.7 2.1/1121=79, 3167=75...(16) QD2 LEU 86 - H VAL 88 far 14 81 18 - 5.1-6.2 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.0-8.5 QD2 LEU 86 - H VAL 388 far 0 81 0 - 8.5-12.0 Violated in 7 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.9-2.4 3098=61, 2.1/3093=58...(15) QD1 LEU 84 + H VAL 88 OK 20 100 23 91 5.1-6.1 2.5/3015=37, 8320/4.6=35...(9) QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.6-6.3 QD1 LEU 65 - H VAL 388 far 0 95 0 - 6.2-8.0 QD1 LEU 87 - H VAL 388 far 0 100 0 - 8.7-10.3 QD1 LEU 84 - H VAL 388 far 0 100 0 - 9.4-13.1 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 5 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 388 OK 100 100 100 100 4.8-5.8 8280/3093=67...(10) QD2 LEU 62 - H VAL 388 far 2 100 3 - 5.7-8.2 QD1 LEU 73 - H VAL 88 far 0 100 0 - 8.4-9.7 Violated in 19 structures by 0.37 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.57: * HG2 PRO 112 + H LEU 89 OK 57 60 100 95 5.0-5.2 1.8/3813=57, 2.3/470=49...(8) HB3 CYS 69 - H LEU 389 far 0 100 0 - 7.9-8.3 Violated in 20 structures by 1.17 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 5 assignments used, quality = 0.92: HB VAL 88 + H LEU 89 OK 88 100 100 88 2.9-2.9 4.4=41, 2.1/3166=39...(6) QG GLU 99 + H GLN 101 OK 36 75 58 84 4.0-5.5 1613/1677=30...(9) HB2 LEU 87 - H LEU 89 far 0 100 0 - 5.3-5.4 QB GLN 107 - H GLN 101 far 0 58 0 - 8.9-10.7 HB2 LEU 87 - H LEU 389 far 0 100 0 - 9.8-11.9 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 = 0.98: * HB3 LEU 89 + H LEU 89 OK 98 99 100 99 2.2-2.5 4.0=70, 1146/404=40...(15) HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.6-5.9 HB3 LEU 65 - H LEU 389 far 0 97 0 - 6.7-7.4 HB3 LEU 62 - H LEU 389 far 0 71 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.31: * QD1 LEU 87 + H LEU 89 OK 31 63 100 50 4.1-4.3 4.9/366=26, 3098/401=23 QD1 LEU 65 - H LEU 389 far 0 93 0 - 5.9-8.1 QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.3-8.1 QD1 LEU 87 - H LEU 389 far 0 63 0 - 9.9-11.4 Violated in 20 structures by 0.58 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.47: QD2 LEU 62 + H LEU 389 OK 47 100 48 100 4.9-7.2 8196/4.2=82, 3177/3.0=73...(8) QD1 LEU 73 - H LEU 389 far 0 100 0 - 7.0-8.0 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.4-10.7 QD1 LEU 73 - H LEU 89 far 0 100 0 - 9.9-11.0 Violated in 19 structures by 1.50 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.3-2.4 1.8/1135=64, 3535=46...(20) HG3 GLN 101 + H GLN 101 OK 95 97 100 99 4.3-4.4 3.0/1135=45, 1.8/4109=44...(19) QB GLU 99 - H GLN 101 far 0 87 0 - 4.7-5.3 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.2-5.3 HB3 PRO 58 - H GLN 401 far 0 97 0 - 8.0-9.5 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 = 0.69: * HB3 GLN 101 + H GLN 101 OK 69 71 100 97 2.7-2.8 1.8/3535=44, 4.1=44...(17) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-6.1 HG LEU 93 - H LEU 89 far 0 64 0 - 5.8-9.3 HB VAL 104 - H GLN 101 far 0 97 0 - 6.1-6.3 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.2-6.3 HG LEU 93 - H GLN 101 far 0 81 0 - 6.5-9.5 HB2 LEU 65 - H LEU 389 far 0 46 0 - 7.6-8.4 QB ARG 123 - H GLN 101 far 0 100 0 - 7.6-9.3 HB2 PRO 109 - H LEU 89 far 0 75 0 - 8.2-8.7 QB GLN 82 - H LEU 89 far 0 60 0 - 9.1-9.7 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.3-20.2 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 8 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 98 100 100 98 2.4-2.5 3494=59, 2.1/1677=45...(14) HG3 PRO 112 + H LEU 89 OK 81 86 100 94 3.4-3.7 2.3/470=41, 1.8/1129=36...(11) HG LEU 87 - H LEU 89 far 0 84 0 - 5.1-5.2 HG2 ARG 103 - H GLN 101 far 0 90 0 - 5.7-6.8 HG LEU 86 - H LEU 89 far 0 81 0 - 6.1-7.6 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.1-7.9 HG LEU 84 - H LEU 89 far 0 87 0 - 8.1-9.2 HG2 ARG 123 - H GLN 101 far 0 100 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 99 100 100 100 4.9-5.1 3493=57, 3.0/3494=55...(12) * HB2 LEU 96 + H GLN 101 OK 62 63 100 99 3.5-3.7 4096/4109=45...(17) HB3 LEU 122 - H GLN 101 far 0 100 0 - 7.0-7.9 QG ARG 66 - H LEU 389 far 0 68 0 - 9.1-10.6 Violated in 1 structures by 0.01 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 99 4.1-4.2 4.2=82, 676/3.6=60...(9) QG1 VAL 119 - H GLN 101 far 3 65 5 - 5.3-7.2 Violated in 20 structures by 0.23 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 10 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 97 98 100 99 3.1-3.4 1677=52, 2.1/3494=48...(21) QD1 ILE 100 + H GLN 101 OK 94 97 100 97 4.3-4.3 3.2/3494=38, 2732/3.6=37...(13) QQG VAL 104 + H GLN 101 OK 79 85 100 93 3.9-4.1 3591/1140=27...(18) QG1 VAL 88 + H LEU 89 OK 71 74 100 96 2.9-3.3 2.1/1138=48, 4.2=46...(13) HB3 LEU 96 + H GLN 101 OK 58 60 100 96 2.5-2.9 3.2/1140=31, ~3509=24...(20) QD1 LEU 122 - H GLN 101 far 10 78 13 - 4.5-4.9 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.5-6.9 QD2 LEU 122 - H GLN 101 far 0 76 0 - 6.9-7.5 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.0-8.2 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.4-9.8 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 3.9-4.0 3331/2.9=77...(26) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.6-9.0 Violated in 1 structures by 0.03 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 3.8-4.7 2.1/1140=89...(24) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.1-10.3 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 1 assignment used, quality = 0.00: HD3 ARG 108 - H GLU 90 far 0 100 0 - 9.1-15.2 Violated in 20 structures by 7.02 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.93: * QB GLU 90 + H GLU 90 OK 93 100 100 94 2.0-2.3 3.4=85, 1157/403=36...(4) QB GLU 90 - H GLU 390 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 89 + H GLU 90 OK 95 100 100 95 3.7-3.9 1.8/1146=58, 3.0/1145=45...(8) HG3 GLU 85 - H GLU 90 far 0 98 0 - 7.5-10.2 Violated in 20 structures by 0.32 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.95: HG LEU 89 + H GLU 90 OK 95 97 100 98 2.6-4.6 3.0/1144=67, 3.0/1146=58...(9) HG3 PRO 109 - H GLU 90 far 0 65 0 - 8.1-8.6 Violated in 14 structures by 0.37 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.2-2.6 1.8/1144=87, 4.6=63...(10) HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.6-7.0 HB3 LEU 65 - H GLU 390 far 0 97 0 - 8.2-8.9 HB3 LEU 62 - H GLU 390 far 0 71 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.22: QD2 LEU 93 + H GLU 90 OK 22 90 33 76 4.9-6.0 2.1/1148=60, 3.2/3280=11...(6) QD1 LEU 65 - H GLU 390 far 0 63 0 - 6.9-9.0 Violated in 20 structures by 1.71 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.79: QD1 LEU 93 + H GLU 90 OK 79 89 100 89 4.5-5.4 2.1/1147=83, ~3277=15...(4) HG LEU 65 - H GLU 390 far 0 68 0 - 8.3-10.5 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.9-10.3 Violated in 20 structures by 0.48 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + H GLN 91 OK 96 100 98 98 6.2-6.3 2.7/1158=79, 4.6/413=63...(5) H LEU 96 - H GLN 91 far 0 85 0 - 8.2-8.3 H PHE 50 - H GLN 391 far 0 81 0 - 8.8-9.3 Violated in 20 structures by 1.44 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 391 OK 86 87 100 100 4.3-4.7 85=73, 288/3.3=59...(11) H LEU 86 - H GLN 91 far 0 99 0 - 8.4-8.6 Violated in 20 structures by 0.33 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.95: * HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.2-5.2 HA PRO 112 - H GLN 91 far 0 100 0 - 6.6-6.9 HB3 SER 111 - H GLN 91 far 0 97 0 - 9.9-11.1 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 - 7.8-8.1 Violated in 20 structures by 3.67 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H GLN 391 OK 100 100 100 100 4.6-5.0 1171/420=59, 3217/3.3=58...(12) HG2 ARG 44 - H GLN 391 far 0 98 0 - 9.6-11.1 Violated in 17 structures by 0.18 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 4 assignments used, quality = 0.89: * QD1 LEU 87 + H GLN 91 OK 68 99 100 69 4.3-4.5 8274/85=25, 3219/3.0=21...(7) QD2 LEU 89 + H GLN 91 OK 47 98 70 69 4.5-6.0 3185/1158=38...(4) QD1 LEU 65 + H GLN 391 OK 36 99 38 97 5.3-7.2 2.1/1153=56, 2401/420=49...(10) QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.8-9.7 Violated in 6 structures by 0.03 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.58: * HG3 GLN 91 + H GLN 91 OK 58 95 100 61 3.9-4.6 5.2=54, 8197/1159=8, 3215/1154=7 HB3 LEU 62 - H GLN 391 far 0 78 0 - 8.8-10.2 Violated in 19 structures by 0.34 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 10 100 10 - 4.8-6.7 QB LEU 84 - H GLN 91 far 0 65 0 - 7.8-8.2 HG3 PRO 109 - H GLN 91 far 0 83 0 - 9.4-10.0 Violated in 20 structures by 2.47 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 100 88 2.6-2.8 4.0=64, 1143/403=45...(6) HB3 CYS 69 - H GLN 391 far 0 63 0 - 7.3-7.8 QB GLU 90 - H GLN 391 far 0 98 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.86: HB2 PHE 92 + H GLN 91 OK 86 95 100 91 5.0-5.1 4.0/413=58, 2.7/1149=53...(7) HA CYS 69 - H GLN 391 far 0 100 0 - 9.3-9.9 Violated in 20 structures by 0.87 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.99: * QG1 VAL 88 + H GLN 91 OK 99 100 100 99 4.0-4.3 2.1/1160=72, 8205/403=44...(10) QD1 LEU 93 - H GLN 91 far 0 73 0 - 5.5-5.8 QD2 LEU 86 - H GLN 91 far 0 81 0 - 8.7-9.6 Violated in 20 structures by 0.22 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.91: QG2 VAL 88 + H GLN 91 OK 91 97 100 94 4.9-5.1 2.1/1159=70, 3.2/3155=41...(7) Violated in 20 structures by 1.10 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 3.5-4.1 3.5=100 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 8.7-10.9 HB3 LEU 62 - HE22 GLN 391 far 0 68 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 5 assignments used, quality = 1.00: * QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 2.4-3.7 1719=98, 1720/1.7=87...(5) QG ARG 48 + HE22 GLN 391 OK 68 100 80 85 4.1-6.3 3.4/1995=43, ~414=39...(4) QG ARG 46 - HE22 GLN 391 far 0 63 0 - 9.0-9.7 QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.8-11.0 QG ARG 66 - HE22 GLN 391 far 0 63 0 - 9.9-12.5 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 1 assignment used, quality = 0.99: * HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.93: * QB GLU 90 + H PHE 92 OK 93 100 100 93 4.8-5.0 1157/413=81, 1143/406=60 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.94: HB VAL 88 + H PHE 92 OK 94 100 100 94 5.4-5.6 2.1/2769=83, 3.0/3158=63 HB2 LEU 87 - H PHE 92 far 0 100 0 - 7.2-7.7 Violated in 20 structures by 0.37 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.86: * HB3 PRO 112 + H PHE 92 OK 86 98 100 88 4.6-4.8 3796/2769=44...(6) QB ALA 61 - H PHE 392 far 0 99 0 - 6.1-6.9 HG LEU 96 - H PHE 92 far 0 71 0 - 6.3-6.7 Violated in 20 structures by 0.46 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 poor 17 89 25 78 5.1-6.8 4.3/2935=33, 1145/406=33...(6) HB3 LEU 87 - H PHE 92 far 0 71 0 - 8.5-8.9 Violated in 20 structures by 2.16 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H PHE 92 OK 96 100 100 96 5.4-5.6 3.0/1167=74, 3.0/2935=56...(5) HB3 LEU 65 + H PHE 392 OK 86 90 95 100 5.5-6.2 3.2/2401=69, 3.2/1171=64...(9) HB3 LEU 62 - H PHE 392 far 0 85 0 - 7.1-8.5 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 0.44 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.1-3.3 2769=73, 1159/413=61...(10) QD1 LEU 93 + H PHE 92 OK 68 73 100 93 4.6-5.7 766/421=59, 4.0/428=51...(6) HB3 LEU 96 - H PHE 92 far 0 98 0 - 9.2-9.4 QG2 ILE 100 - H PHE 92 far 0 97 0 - 9.3-9.7 QD2 LEU 86 - H PHE 92 far 0 81 0 - 9.4-10.7 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 65 + H PHE 392 OK 84 99 85 100 3.6-5.8 2401=71, 2394/2.9=62...(17) QD2 LEU 89 + H PHE 92 OK 48 76 68 94 4.0-6.4 2.1/1167=61, 3185/429=31...(11) QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.6-5.8 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.4-10.4 Violated in 7 structures by 0.13 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 392 OK 100 100 100 100 3.1-4.1 2.1/2401=81, 3229/2.9=66...(18) 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 392 OK 100 100 100 100 4.1-5.8 2317=98, 8215/4.5=68...(17) QD1 LEU 73 - H PHE 392 far 0 99 0 - 8.6-9.4 Violated in 10 structures by 0.27 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + H LEU 393 OK 97 100 98 100 5.3-6.5 8215/4.8=66, 2317/419=63...(9) Violated in 20 structures by 0.77 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.61: * HG2 GLN 101 + H GLY 94 OK 61 73 100 84 5.9-6.1 3503/1181=42, 3.5/433=30...(6) HB VAL 88 - H GLY 94 far 0 65 0 - 9.6-9.8 HB2 LEU 87 - H GLY 94 far 0 76 0 - 9.8-10.2 Violated in 20 structures by 0.92 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.66: HB2 LEU 89 + H LEU 93 OK 66 100 100 66 5.4-5.9 3.2/3197=23, 3.2/3195=19...(7) HB VAL 119 - H LEU 93 far 0 100 0 - 8.3-9.6 HG3 GLU 85 - H LEU 93 far 0 98 0 - 9.7-12.2 Violated in 20 structures by 0.95 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.3-2.9 1.8/1178=64, 4.5=53...(13) HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.2-7.6 HB VAL 104 - H GLY 94 far 0 87 0 - 9.0-9.4 HB2 LEU 65 - H GLY 394 far 0 100 0 - 10.0-10.8 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 4.3-4.4 1725=98, 3.0/431=82...(14) QG ARG 48 - H GLY 394 far 0 96 0 - 6.7-8.8 Violated in 1 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 2.7-3.4 1.8/1176=84, 3283=76...(11) HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.5-8.0 HB3 LEU 65 - H GLY 394 far 0 97 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.4-4.5 3.2/1176=68, 3298=65...(17) HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.7-7.2 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.9-7.0 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.9-8.4 QD1 LEU 118 - H GLY 94 far 0 93 0 - 9.2-9.6 Violated in 20 structures by 0.25 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.4-4.6 2.1/1179=74, 3292=72...(16) QD1 LEU 89 + H GLY 94 OK 43 81 85 62 5.1-5.8 396/1176=22...(8) Violated in 16 structures by 0.04 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 96 + H GLY 94 OK 99 99 100 100 5.0-5.3 3332/3.6=81...(15) Violated in 20 structures by 0.34 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + H LEU 96 OK 100 100 100 100 5.6-5.8 4096/1186=74...(14) QG GLN 105 - H LEU 96 far 0 60 0 - 7.2-8.8 HB2 PRO 58 - H LEU 396 far 0 78 0 - 7.4-8.9 Violated in 20 structures by 0.94 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.91: HG3 GLN 101 + H LEU 96 OK 75 76 100 99 3.9-4.2 1.8/1183=69, 4.2/462=44...(13) * HB2 GLN 101 + H LEU 96 OK 65 65 100 99 3.9-4.2 3.0/1183=57, 3.0/462=55...(12) HB3 PRO 97 - H LEU 96 far 0 100 0 - 7.0-7.1 QB GLU 54 - H LEU 396 far 0 96 0 - 8.1-9.6 QB GLU 99 - H LEU 96 far 0 90 0 - 9.2-10.0 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 2 assignments used, quality = 0.99: * HG LEU 96 + H LEU 96 OK 99 100 100 99 2.3-2.7 2.1/1188=56, 2.1/1189=55...(13) QB ALA 61 - H LEU 396 far 0 81 0 - 5.5-7.0 Violated in 1 structures by 0.04 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 2.1-2.5 1.8/1187=64, 4.1=61...(17) HG12 ILE 100 - H LEU 96 far 0 100 0 - 8.8-9.1 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 3.4-3.6 1.8/1186=81, 4.1=78...(16) QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.4-5.7 QD1 ILE 100 - H LEU 96 far 0 73 0 - 6.3-6.5 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.8-8.3 QD1 LEU 118 - H LEU 96 far 0 63 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 2.4-3.7 2.1/1185=78, 2.1/1189=69...(25) Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + H LEU 96 OK 99 99 100 100 3.3-3.8 2.1/1185=79, 2.1/1188=70...(21) Violated in 1 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.77: * HA PRO 97 + H GLU 99 OK 77 87 100 88 4.1-4.2 2.3/1191=37, 3.8/3444=35...(7) Violated in 1 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.99: * QB GLU 99 + H GLU 99 OK 96 98 100 97 2.2-2.7 3.4=85, 2.1/1192=49...(7) HB3 PRO 97 + H GLU 99 OK 71 100 100 71 4.0-4.0 2.3/1190=42, 4.2/3444=18...(7) 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 399 far 0 85 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.66: * QG GLU 99 + H GLU 99 OK 66 68 100 97 1.8-4.0 4.3=76, 2.1/1191=49...(6) HG2 GLN 101 - H GLU 99 far 0 97 0 - 7.3-7.4 Violated in 7 structures by 0.01 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 4 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 5.6-5.7 4.1/224=77, 1613/4.3=68...(9) QD1 ILE 100 + H GLU 99 OK 97 97 100 100 4.7-5.0 2725/3.4=88, 3488/224=76...(8) HB3 LEU 96 + H GLU 99 OK 36 60 100 60 5.9-6.0 3449/3.6=36, 4.6/465=25...(4) QD1 LEU 122 + H GLU 99 OK 22 78 100 28 5.7-6.1 3994/224=28 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.8-7.1 QD2 LEU 122 - H GLU 99 far 0 76 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.5-3.5 3.5=77, 1203/1.7=62...(17) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 5.6-7.2 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 7.3-7.4 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 10.0-11.4 Violated in 20 structures by 0.28 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 - 9.3-10.1 Violated in 20 structures by 5.15 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.9-1.9 1.8/1197=61, 437/1194=56...(14) HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.5-2.8 3.5=88, 1.8/1194=75...(15) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.2-6.3 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.8-8.4 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.87: * HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.8-3.0 3.0/1194=67, 4.4=63...(14) HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.5-7.7 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.3-6.4 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.9-8.3 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: * HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.5-2.7 1206/1.7=69...(17) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.48: * HB3 LEU 93 + HE21 GLN 101 OK 48 71 100 68 5.1-5.3 3.0/1865=32, 3.2/3291=29...(4) QB ALA 115 - HE21 GLN 101 far 0 97 0 - 7.5-7.8 Violated in 20 structures by 0.25 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 3 out of 5 assignments used, quality = 0.99: QG2 ILE 100 + HE21 GLN 101 OK 84 100 85 99 5.6-5.9 1612/4.4=55...(11) * HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 3.5-3.8 1.8/1198=77, 1208/1.7=62...(17) QQG VAL 104 + HE21 GLN 101 OK 62 68 100 91 4.9-5.1 3504/1194=45...(9) QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 6.5-6.6 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.7-8.2 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 4.3-4.4 3503/1194=73...(22) Violated in 1 structures by 0.01 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: * QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 4.8-5.1 2.1/1201=85, 3.2/1198=81...(21) Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 4.1-4.1 3.5=98, 1194/1.7=79...(13) QG GLN 105 - HE22 GLN 101 far 0 76 0 - 6.0-7.4 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.5-7.7 Violated in 20 structures by 0.56 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.6-3.7 3.5=100 * HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 3.5-3.5 4.4=60, 3.0/1203=60...(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 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.90: * HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.8-3.9 4.4=95, 3.0/1203=76...(13) HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 6.1-6.9 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 9.9-12.0 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 1 assignment used, quality = 0.81: * HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 4.1-4.3 1198/1.7=84, 1.8/1208=72...(16) Violated in 1 structures by 0.02 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 0 100 0 - 8.5-8.7 Violated in 20 structures by 3.15 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.90: * HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 5.2-5.5 1.8/1206=86, ~1198=70...(17) QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 7.0-7.4 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 7.9-8.0 Violated in 20 structures by 0.50 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 5.6-5.7 1201/1.7=89...(17) Violated in 20 structures by 0.40 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.95: * QB ALA 102 + H ALA 102 OK 95 97 100 97 2.1-2.2 1795=91, 1793/457=24...(11) HB3 LEU 118 - H ALA 102 far 0 97 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 3 out of 5 assignments used, quality = 0.99: * QQG VAL 104 + H ALA 102 OK 93 96 100 97 3.9-4.1 1586/2.9=54...(14) QG2 ILE 100 + H ALA 102 OK 86 90 100 95 4.6-5.1 4.3/467=47, 1612/4.6=40...(9) QD1 LEU 122 + H ALA 102 OK 33 92 80 45 4.9-5.8 4005/3497=26...(3) QD1 ILE 100 - H ALA 102 far 0 100 0 - 6.1-6.5 QD2 LEU 122 - H ALA 102 far 0 90 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.91: * QD1 LEU 96 + H ALA 102 OK 91 93 98 100 5.3-5.6 3331/3.6=78...(10) Violated in 20 structures by 0.39 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.98: HB2 GLN 101 + H ALA 102 OK 98 100 100 98 3.6-3.9 1.8/1214=64, 3533=48...(16) HG3 GLN 101 - H ALA 102 far 7 100 8 - 4.7-5.0 QB GLU 99 - H ALA 102 far 0 97 0 - 5.1-5.5 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.3-7.4 Violated in 20 structures by 0.57 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLN 101 + H ALA 102 OK 96 97 100 99 2.3-2.8 1.8/1213=77, 3530=53...(15) HB3 ARG 103 - H ALA 102 far 4 73 5 - 4.5-6.2 HB VAL 104 - H ALA 102 far 0 71 0 - 6.4-6.8 HG LEU 122 - H ALA 102 far 0 99 0 - 8.2-9.0 HB2 LEU 93 - H ALA 102 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 2 out of 3 assignments used, quality = 0.99: * QG GLN 105 + H GLN 105 OK 96 98 100 98 2.1-3.7 2.1/1216=78, 460/2.9=54...(12) HG2 GLN 101 + H GLN 105 OK 76 89 100 85 4.3-4.7 3596/1219=30, 3605=27...(12) HB2 PRO 98 - H GLN 105 far 0 99 0 - 10.0-10.3 Violated in 16 structures by 0.15 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.94: * QB GLN 105 + H GLN 105 OK 94 100 100 94 2.1-2.5 3603=66, 3600/3.7=29...(10) HB2 LEU 118 - H GLN 105 far 0 76 0 - 6.4-6.7 HG2 PRO 109 - H GLN 105 far 0 99 0 - 7.0-7.4 QB GLU 114 - H GLN 105 far 0 90 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 poor 15 99 23 66 4.6-8.0 2.1/3295=30...(5) HB2 ARG 103 - H GLN 105 far 10 99 10 - 4.7-5.8 HB2 PRO 109 - H GLN 105 far 0 96 0 - 8.4-8.8 Violated in 20 structures by 1.32 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: * QB ALA 102 + H GLN 105 OK 96 97 100 99 4.8-4.9 2.1/513=87, 3.7/495=60...(9) Violated in 20 structures by 0.37 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.9-2.1 3.7=69, 1.9/3577=51...(17) QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.4-5.7 QD1 LEU 122 - H GLN 105 far 0 99 0 - 5.6-6.5 QD2 LEU 122 - H GLN 105 far 0 98 0 - 7.1-8.0 QD1 ILE 100 - H GLN 105 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: * QD1 LEU 96 + H GLN 105 OK 97 99 98 100 5.1-5.3 3591/1219=86, 3359=80...(11) Violated in 20 structures by 0.64 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.98: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.5 2.9=100 * HG2 GLN 101 + HE21 GLN 105 OK 75 97 100 77 1.9-3.5 1228/1.7=29, ~1229=19...(10) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.7-10.8 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 = 0.98: * QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.3-3.9 3.9=100 HB2 GLN 101 + HE21 GLN 105 OK 36 63 75 76 4.5-6.2 3.0/1221=33, ~1229=22...(6) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.0-8.3 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.85: * QB ALA 102 + HE21 GLN 105 OK 85 87 100 98 4.9-6.4 2.1/496=84, ~497=60...(8) QB ALA 115 - HE21 GLN 105 lone 0 76 73 1 5.4-7.3 Violated in 11 structures by 0.38 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.88: * QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 100 2.7-5.0 3599/2.9=80, 2.1/1342=63...(9) QD1 LEU 118 - HE21 GLN 105 poor 19 93 20 - 5.6-8.2 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.9-8.2 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 6.2-8.1 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.2-10.7 Violated in 7 structures by 0.12 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.3-2.9 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 7.3-8.2 HG2 PRO 109 - H GLY 106 far 0 93 0 - 8.3-8.7 QB GLU 114 - H GLY 106 far 0 78 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 2 out of 2 assignments used, quality = 0.82: QG GLN 105 + H GLY 106 OK 76 76 100 100 3.8-4.7 4.6=100 HG2 GLN 101 + H GLY 106 OK 25 100 43 60 6.7-7.1 1588/522=34, 1215/4.6=29 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.99: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 3.2-3.4 2.9=100 * HG2 GLN 101 + HE22 GLN 105 OK 88 97 100 90 1.9-3.6 1221/1.7=39, 1.8/1229=35...(11) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 8.6-10.5 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 85 97 100 88 2.2-4.7 1.8/1228=44, 4100=43...(6) HB2 GLN 101 + HE22 GLN 105 OK 58 99 83 71 4.4-6.5 3.0/1228=36, 3.0/4100=28...(6) QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.6-11.4 Violated in 1 structures by 0.02 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 89 89 100 100 2.6-4.8 3599/2.9=87, 1224/1.7=86...(10) HB3 LEU 96 + HE22 GLN 105 OK 22 100 53 43 5.3-8.6 3333/1228=22, 390/521=13...(4) QG2 ILE 100 - HE22 GLN 105 lone 9 87 53 20 5.9-8.7 1612/1229=11, 4093/1229=9 QD1 LEU 118 - HE22 GLN 105 lone 0 93 45 1 6.0-8.7 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.6-11.3 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.7-11.5 Violated in 4 structures by 0.10 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 2.3-5.4 1342/1.7=76, ~1224=68...(12) QD1 LEU 89 - HE22 GLN 105 lone 13 93 90 15 5.3-7.3 761/521=7, 1180/433=6 Violated in 2 structures by 0.03 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: * QG GLN 107 + H GLN 107 OK 98 99 100 99 1.8-3.7 2.1/1233=76, 1424/3.0=56...(12) Violated in 10 structures by 0.06 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.72: * QB GLN 107 + H GLN 107 OK 72 73 100 98 2.2-2.8 3.4=86, 2.1/1232=56...(7) Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 104 - H GLN 107 far 0 97 0 - 5.4-5.7 HB2 ARG 103 - H GLN 107 far 0 83 0 - 6.3-6.9 HG LEU 93 - H GLN 107 far 0 81 0 - 7.2-10.1 HB2 PRO 109 - H GLN 107 far 0 92 0 - 7.8-8.4 HB3 GLN 101 - H GLN 107 far 0 71 0 - 9.4-10.2 Violated in 20 structures by 1.81 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.62: * QQG VAL 104 + H GLN 107 OK 62 68 100 91 3.7-3.9 2.6/528=61, 3.7/509=36...(10) QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.5-6.2 QD1 LEU 122 - H GLN 107 far 0 60 0 - 6.7-7.8 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.5-7.9 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 1 assignment used, quality = 0.99: * QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 99 - HE21 GLN 107 far 0 99 0 - 8.6-10.2 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 9.4-19.4 QG GLU 125 - HE21 GLN 107 far 0 68 0 - 9.5-16.7 Violated in 20 structures by 5.30 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.96: * HB VAL 104 + HE21 GLN 107 OK 94 97 100 97 3.7-4.5 3.0/489=59, 1243/1.7=52...(9) HB2 ARG 103 + HE21 GLN 107 OK 31 83 100 37 4.0-5.5 3.0/507=20, 1243/1.7=16 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 7.4-8.7 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.7-10.7 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 8.4-18.7 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.4-10.7 Violated in 1 structures by 0.00 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 2.5-4.0 3.2/3915=72, 3586/489=53...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.8-8.2 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 6 assignments used, quality = 0.96: QD2 LEU 118 + HE21 GLN 107 OK 88 89 100 99 3.1-4.6 3934/2.7=55, 3915=54...(16) * QQG VAL 104 + HE21 GLN 107 OK 66 68 100 97 3.5-4.1 2.6/489=51, 1.9/1238=46...(14) QD1 LEU 122 - HE21 GLN 107 lone 3 60 63 7 4.3-5.9 3559/507=4, 3543/1238=2 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.7-6.6 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 8.7-9.6 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.3-10.3 Violated in 5 structures by 0.02 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 99 - HE22 GLN 107 far 0 99 0 - 7.8-9.5 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 8.0-17.8 QG GLU 125 - HE22 GLN 107 far 0 68 0 - 8.6-15.8 Violated in 20 structures by 4.14 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: * QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 3.3-3.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.98: * HB VAL 104 + HE22 GLN 107 OK 97 97 100 99 4.2-4.8 3.0/488=66, 1238/1.7=65...(10) HB2 ARG 103 + HE22 GLN 107 OK 30 83 100 37 3.3-5.5 1238/1.7=21, ~507=17...(4) HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 7.0-17.6 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 8.1-11.5 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 8.4-9.4 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.3-10.7 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 118 + HE22 GLN 107 OK 96 97 100 100 3.2-4.9 3934/2.7=62, 3915/1.7=57...(12) * QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 99 2.5-3.5 2.1/3914=52, 3936/2.7=40...(15) QG2 ILE 100 - HE22 GLN 107 far 17 100 18 - 5.3-5.8 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 8.0-8.8 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.1-9.8 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 = 0.97: QG GLN 107 + H ARG 108 OK 94 95 100 100 2.7-4.6 4.9=97, 1232/491=78...(8) QG GLN 105 + H ARG 108 OK 48 71 93 73 5.1-8.0 3.5/500=70, 3599/1251=11 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.80: HG2 PRO 109 + H ARG 108 OK 80 83 98 99 5.3-5.7 2.3/501=91, 2.3/3709=75...(5) QB GLU 114 - H ARG 108 far 5 96 5 - 5.5-7.2 HB2 LEU 118 - H ARG 108 far 0 100 0 - 7.3-8.0 QG GLU 90 - H ARG 108 far 0 93 0 - 9.8-11.7 Violated in 20 structures by 0.57 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 0 93 0 - 6.5-7.7 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.5-8.6 HB2 LEU 93 - H ARG 108 far 0 97 0 - 8.9-11.2 Violated in 20 structures by 2.51 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.98: * HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.4-4.0 3.9=100 HG3 PRO 109 + H ARG 108 OK 59 63 98 96 4.9-5.4 2.3/501=72, 1.8/1247=55...(6) Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 4 assignments used, quality = 0.99: QD2 LEU 118 + H ARG 108 OK 87 100 95 92 4.7-6.4 3933/4.0=72, 3934/4.9=57...(4) * QD1 LEU 118 + H ARG 108 OK 77 81 100 95 3.7-4.5 3935/4.0=60, 3940/501=58...(8) QD1 LEU 93 + H ARG 108 OK 52 73 93 77 5.3-7.0 3275/4.8=40, 3279/500=30...(5) QG2 ILE 100 - H ARG 108 far 0 97 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.94: * HG2 GLU 114 + H GLY 110 OK 94 95 100 100 5.8-6.4 3867/560=67, 3868/537=67...(8) QG GLN 105 - H GLY 110 far 0 76 0 - 7.3-8.4 Violated in 20 structures by 0.91 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.72: HG3 GLU 114 + H GLY 110 OK 59 60 100 98 5.5-5.9 1.8/1252=67, 2.5/1254=43...(9) HB2 LEU 89 + H GLY 110 OK 31 71 65 68 5.8-6.2 3.2/1258=33, ~3715=32...(4) HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.0-13.3 HG3 GLU 113 - H GLY 110 far 0 89 0 - 9.7-10.8 Violated in 20 structures by 0.66 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: QB GLU 114 + H GLY 110 OK 99 100 100 99 4.2-4.4 3857/537=56, 3856/560=47...(14) HG2 PRO 109 + H GLY 110 OK 96 99 100 96 1.9-2.1 2.3/1255=59, 3.8/560=54...(11) QG GLU 90 - H GLY 110 far 0 63 0 - 6.9-9.1 QB GLN 105 - H GLY 110 far 0 89 0 - 8.0-8.8 HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.8-9.4 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.1-9.3 QB GLU 85 - H GLY 110 far 0 97 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 3.9-4.0 2.3/560=89, 4.3=82...(15) HB2 LEU 93 - H GLY 110 far 0 89 0 - 7.1-8.3 HG LEU 118 - H GLY 110 far 0 81 0 - 7.3-7.7 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.3-8.6 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.87: * HG3 PRO 109 + H GLY 110 OK 81 81 100 100 3.6-3.7 2.3/1255=87, 3.8/560=81...(16) HB2 ARG 108 + H GLY 110 OK 34 99 100 34 4.3-6.0 3.0/561=25, 1017/560=12 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 = 0.95: QD1 LEU 118 + H GLY 110 OK 80 81 100 99 5.1-5.6 3689/4.3=85...(8) * QD1 LEU 93 + H GLY 110 OK 60 73 100 81 4.0-4.7 2.1/1258=37, 1265/537=33...(7) QD2 LEU 118 + H GLY 110 OK 40 100 45 89 6.6-6.9 1278/539=49, 3685/4.3=45...(6) QD2 LEU 86 - H GLY 110 far 0 81 0 - 7.9-10.3 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.9-9.5 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.8-10.3 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 3 assignments used, quality = 0.99: * QD1 LEU 89 + H GLY 110 OK 98 99 100 99 3.0-3.9 3194/537=71, 3715/2.9=68...(7) QD2 LEU 93 + H GLY 110 OK 72 97 100 75 4.2-5.1 3268/4.3=25, 2.1/1257=22...(7) QD1 LEU 45 - H GLY 110 far 0 97 0 - 9.7-14.8 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 3.8-4.6 2.5/3857=79, 3868=75...(7) HG2 GLU 85 - H SER 111 far 0 100 0 - 7.9-10.2 QG GLN 105 - H SER 111 far 0 98 0 - 9.1-10.0 Violated in 2 structures by 0.03 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 7 assignments used, quality = 1.00: * QB GLU 114 + H SER 111 OK 98 100 100 98 2.8-3.0 3857=66, 2.5/1259=35...(15) HG2 PRO 109 + H SER 111 OK 90 99 100 91 2.8-3.0 2.3/1261=43, 1.8/1262=32...(12) HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.1 QB GLU 85 - H SER 111 far 0 97 0 - 7.1-8.3 QG GLU 90 - H SER 111 far 0 63 0 - 7.4-9.6 HB2 LEU 118 - H SER 111 far 0 98 0 - 8.9-9.4 QB GLN 105 - H SER 111 far 0 89 0 - 9.9-10.5 Violated in 0 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 3.9-3.9 2.3/553=67, 2.3/1262=53...(15) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.5-6.5 Violated in 20 structures by 0.07 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.81: * HG3 PRO 109 + H SER 111 OK 81 81 100 100 4.1-4.3 2.3/1261=84, 3.8/553=62...(15) HB2 ARG 108 - H SER 111 far 0 99 0 - 6.7-8.4 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.4-10.2 HB3 GLU 41 - H SER 111 far 0 68 0 - 9.9-13.3 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 3.6-4.1 1284/566=74...(16) HG LEU 62 - H SER 411 far 0 63 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.86: * QD1 LEU 89 + H SER 111 OK 79 81 100 98 2.4-4.3 3737/2.9=55, 3194=53...(10) QD2 LEU 93 + H SER 111 OK 35 100 53 67 5.1-5.6 2.1/1265=21...(9) Violated in 14 structures by 0.20 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 118 + H SER 111 OK 90 93 100 97 5.5-5.9 3689/3702=56...(11) * QD1 LEU 93 + H SER 111 OK 72 89 100 81 4.7-5.2 3270/1262=31...(9) QD2 LEU 118 - H SER 111 far 0 100 0 - 6.4-6.7 QD2 LEU 86 - H SER 111 far 0 63 0 - 6.6-9.2 QG1 VAL 88 - H SER 111 far 0 97 0 - 7.5-8.0 QG2 ILE 100 - H SER 111 far 0 87 0 - 9.9-10.4 Violated in 15 structures by 0.10 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 3.8-4.1 1.8/1267=79, 3.0/1268=69...(11) HG2 GLN 59 - H GLU 413 far 0 78 0 - 8.7-9.9 QB GLU 90 - H GLU 113 far 0 98 0 - 9.7-10.1 Violated in 17 structures by 0.19 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 113 + H GLU 113 OK 100 100 100 100 3.3-4.4 1.8/1266=68, 3820=67...(10) HG3 GLU 81 - H GLU 113 far 0 99 0 - 9.2-15.0 Violated in 3 structures by 0.11 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: * HB2 GLU 113 + H GLU 113 OK 64 65 100 97 2.1-3.2 1.8/3827=53, 4.1=47...(10) Violated in 1 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 113 + H GLU 113 OK 94 96 100 98 2.1-3.4 1.8/1268=67, 3827=54...(11) HB3 PRO 112 + H GLU 113 OK 93 100 100 93 4.2-4.2 3.0/549=39, 4.3=37...(14) HB3 PRO 109 - H GLU 113 far 0 83 0 - 6.5-6.7 HG LEU 118 - H GLU 113 far 0 63 0 - 8.0-8.1 QB ALA 61 - H GLU 413 far 0 95 0 - 9.0-9.7 HB2 LEU 93 - H GLU 113 far 0 73 0 - 9.4-10.4 Violated in 17 structures by 0.10 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.7-4.8 3742/3.6=76, 3.1/543=69...(14) HG LEU 62 + H GLU 413 OK 55 100 55 100 5.3-7.3 2.1/1274=77, 2.1/1275=73...(13) 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 4.5-4.8 1663=96, 1623/3.0=87...(13) 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: QD2 LEU 86 - H GLU 113 far 0 95 0 - 6.5-9.3 QQG VAL 104 - H GLU 113 far 0 100 0 - 7.1-7.3 Violated in 20 structures by 1.40 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 413 far 0 93 0 - 7.8-10.0 QD1 LEU 87 - H GLU 113 far 0 63 0 - 8.9-9.4 Violated in 20 structures by 2.73 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 413 OK 100 100 100 100 4.0-5.3 2.1/1275=71, 3837/2.9=66...(21) Violated in 10 structures by 0.13 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.83: QD2 LEU 62 + H GLU 413 OK 83 98 85 100 5.0-6.4 2316=94, 8213/2.9=83...(19) Violated in 20 structures by 1.22 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.78: * HG2 GLU 114 + H GLU 114 OK 78 78 100 100 2.2-2.6 2.5/1277=70, 3869=68...(12) HG2 GLU 85 - H GLU 114 far 0 78 0 - 7.0-9.0 QG GLN 107 - H GLU 114 far 0 68 0 - 7.9-10.2 HB2 PRO 58 - H GLU 414 far 0 85 0 - 8.6-9.2 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 2.3-2.5 3.5=59, 2.5/1276=44...(15) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.7-5.8 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.8-6.1 QB GLU 85 - H GLU 114 far 0 71 0 - 6.6-7.4 HB2 LEU 118 - H GLU 114 far 0 76 0 - 8.5-8.6 QB GLN 59 - H GLU 414 far 0 96 0 - 9.3-10.2 HB3 PRO 58 - H GLU 414 far 0 76 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.86: QD2 LEU 118 + H GLU 114 OK 86 89 100 97 5.5-5.6 3882/2.9=73...(10) QQG VAL 104 - H GLU 114 far 0 68 0 - 6.1-6.4 QG1 VAL 88 - H GLU 114 far 0 98 0 - 7.5-7.8 QD2 LEU 86 - H GLU 114 far 0 99 0 - 7.7-10.5 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.7-10.2 Violated in 20 structures by 0.92 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.70: * QD2 LEU 89 + H GLU 114 OK 70 76 95 97 4.9-6.1 1287/534=81...(6) QD1 LEU 65 - H GLU 414 far 0 99 0 - 9.5-11.7 Violated in 20 structures by 0.59 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 5 assignments used, quality = 0.95: HB3 GLU 113 + H GLU 114 OK 90 100 100 90 2.8-2.9 3827/535=40, 4.6=40...(6) HB3 PRO 109 + H GLU 114 OK 49 65 90 84 4.6-4.9 1283/534=44, 1255/539=23...(10) HG LEU 118 - H GLU 114 far 0 81 0 - 6.1-6.3 HB3 PRO 112 - H GLU 114 far 0 100 0 - 6.3-6.4 HB2 LEU 93 - H GLU 114 far 0 89 0 - 9.8-10.9 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 4.0-4.6 3870=83, 2.5/3859=76...(12) HB2 PRO 58 - H ALA 415 far 0 96 0 - 7.4-8.0 HG2 GLU 85 - H ALA 115 far 0 92 0 - 8.2-10.1 QG GLN 105 - H ALA 115 far 0 100 0 - 9.0-10.4 Violated in 19 structures by 0.16 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 109 + H ALA 115 OK 98 100 100 98 3.9-4.3 2.3/1283=52, 2.3/3704=46...(18) QB GLU 114 + H ALA 115 OK 97 98 100 99 2.4-2.5 3859=65, 1277/534=53...(18) HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.7-5.9 HB2 LEU 118 - H ALA 115 far 0 90 0 - 6.3-6.5 QB GLU 85 - H ALA 115 far 0 87 0 - 7.8-8.6 QB GLN 59 - H ALA 415 far 0 100 0 - 9.6-10.2 QB GLN 105 - H ALA 115 far 0 97 0 - 10.0-10.4 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 5 assignments used, quality = 0.94: * HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.8-3.0 1.8/3704=63, 2.3/573=44...(19) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.2-5.3 HB3 PRO 112 - H ALA 115 far 0 98 0 - 6.0-6.1 HG LEU 96 - H ALA 115 far 0 71 0 - 8.3-8.7 QB ALA 61 - H ALA 415 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.89: * QB ALA 115 + H ALA 115 OK 89 90 100 98 2.1-2.2 3.1=78, 1691/565=31...(19) HG LEU 62 - H ALA 415 far 0 63 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 4.3-4.4 3.0/565=67, 3842/567=47...(13) Violated in 20 structures by 0.56 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 4.5-4.6 2.1/3913=61, 3937/3.0=57...(17) * QD1 LEU 118 + H ALA 115 OK 81 81 100 100 4.1-4.3 3689/3704=64...(20) QD1 LEU 93 + H ALA 115 OK 21 73 33 87 4.1-6.0 2.1/3293=28, 3299=26...(13) QG1 VAL 88 - H ALA 115 far 0 100 0 - 7.2-7.5 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.6-8.1 QD2 LEU 86 - H ALA 115 far 0 81 0 - 8.8-11.4 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 = 0.62: * QD2 LEU 89 + H ALA 115 OK 62 76 85 97 3.4-5.4 1680/3.1=69, 1279/534=42...(10) QD1 LEU 65 - H ALA 415 far 0 99 0 - 8.7-10.9 Violated in 6 structures by 0.44 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.70: QD1 LEU 62 + H ALA 415 OK 70 100 70 100 5.4-6.8 8310=99, 1274/543=51...(7) Violated in 20 structures by 1.23 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.73: * HB2 ASP 120 + H ALA 117 OK 73 73 100 99 5.2-5.3 1492/2.9=61, ~1485=58...(7) Violated in 20 structures by 0.57 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.93: HB2 PRO 58 + H ALA 417 OK 86 100 90 96 5.5-6.0 2132/1659=72...(4) HG2 GLU 114 + H ALA 117 OK 49 99 60 83 6.2-6.4 4.1/577=70, 2.5/1292=43 Violated in 20 structures by 0.53 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.24: HB VAL 119 + H ALA 117 OK 24 60 45 88 5.5-6.3 2.1/1298=70, 3960/3.6=41...(5) HG3 GLU 113 - H ALA 117 far 16 89 18 - 4.5-7.4 HG2 PRO 58 - H ALA 417 far 2 83 3 - 5.9-6.6 HG3 GLU 114 - H ALA 117 far 0 60 0 - 6.8-6.9 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.2-9.7 Violated in 20 structures by 1.57 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.99: HB2 LEU 118 + H ALA 117 OK 93 100 100 94 5.2-5.3 1303/574=77, 3.2/1297=33...(6) * QB GLU 114 + H ALA 117 OK 91 96 100 95 4.6-4.7 2.5/577=73, 3860/533=40...(9) QB GLN 59 - H ALA 417 far 0 90 0 - 7.4-8.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.5-7.6 HG2 PRO 109 - H ALA 117 far 0 83 0 - 7.7-8.0 Violated in 20 structures by 0.27 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 118 + H ALA 117 OK 97 99 100 98 3.5-3.6 3912/574=79, 2.1/1297=44...(8) HB3 GLU 113 + H ALA 117 OK 68 98 83 84 5.3-6.4 3.0/575=62, ~1696=29...(5) HG LEU 122 - H ALA 117 far 0 99 0 - 8.2-8.6 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.5-8.6 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.6-15.7 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 2.8-2.9 1659=90, 981/533=49...(13) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.97: * QB ALA 115 + H ALA 117 OK 97 100 100 97 4.4-4.5 982/533=62, 4.7/1294=40...(12) HG LEU 62 - H ALA 417 far 0 99 0 - 7.0-8.2 Violated in 20 structures by 0.73 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 117 + H ALA 117 OK 100 100 100 100 2.1-2.2 1695=100, 1694/574=44...(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 98 3.7-3.7 3916/574=82...(7) QD1 LEU 118 + H ALA 117 OK 55 63 100 88 4.9-4.9 4.9/574=59, 2.1/1293=45...(5) QG2 ILE 100 - H ALA 117 far 0 100 0 - 6.9-7.3 QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.8-9.5 QG1 VAL 88 - H ALA 117 far 0 100 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.34: * QG1 VAL 119 + H ALA 117 OK 34 65 55 96 3.9-6.7 2.1/1291=77, 8239/574=51...(5) Violated in 8 structures by 0.84 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.42: QD1 LEU 62 + H ALA 417 OK 42 100 43 100 5.7-7.8 1619/1659=89, 978/631=72...(5) Violated in 20 structures by 1.61 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 13 assignments used, quality = 0.96: QB ARG 123 + H ARG 123 OK 92 96 100 97 2.1-3.1 3.5=60, 2.5/3565=33...(13) HG LEU 122 + H ARG 123 OK 50 65 93 82 3.6-4.6 3.0/1884=24, 4.3/3985=24...(11) ! HG LEU 118 - H LEU 118 poor 19 24 100 80 1.8-1.9 4.8=23, 888/3.0=21...(10) HB VAL 104 - H LEU 118 far 0 46 0 - 5.0-5.3 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.2-11.1 HB3 GLU 125 - H ARG 123 far 0 68 0 - 5.8-9.1 HG LEU 122 - H LEU 118 far 0 24 0 - 5.8-6.3 HB2 PRO 109 - H LEU 118 far 0 22 0 - 6.3-6.6 QB ARG 123 - H LEU 118 far 0 41 0 - 7.9-9.8 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.6-14.0 HB VAL 104 - H ARG 123 far 0 100 0 - 8.6-9.6 HG LEU 118 - H ARG 123 far 0 65 0 - 8.8-9.6 HB3 PRO 126 - H LEU 118 far 0 33 0 - 9.0-17.9 Violated in 3 structures by 0.01 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 10 assignments used, quality = 1.00: * HG2 ARG 123 + H ARG 123 OK 99 100 100 99 2.0-4.4 2.5/4048=52, 3565=50...(11) HB2 LEU 122 + H ARG 123 OK 69 73 100 94 2.2-2.9 3.0/3985=43, 4.5=36...(11) HB3 ARG 124 - H ARG 123 far 5 71 8 - 4.2-6.3 HB ILE 100 - H ARG 123 far 0 98 0 - 6.0-7.6 HB2 LEU 122 - H LEU 118 far 0 28 0 - 7.1-8.1 HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.2-10.8 HG2 ARG 103 - H ARG 123 far 0 98 0 - 7.4-9.9 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.1-10.6 HB ILE 100 - H LEU 118 far 0 43 0 - 8.9-9.5 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 97 99 100 98 4.2-4.9 3995/593=54, 933/3.6=50...(12) QD2 LEU 122 + H ARG 123 OK 96 98 100 98 4.3-4.6 934/3.6=59, 3991/593=47...(12) QD1 ILE 100 + H ARG 123 OK 90 100 100 90 3.1-4.7 4039/4048=52...(9) QG2 ILE 100 + H ARG 123 OK 32 76 93 46 4.0-5.2 ~4039=16, 1675/593=12...(6) QQG VAL 104 - H LEU 118 poor 19 46 100 41 4.4-4.7 3593/4.1=20, 3595/4.1=13...(4) QG2 ILE 100 - H LEU 118 far 0 29 0 - 5.4-5.9 QD1 LEU 122 - H LEU 118 far 0 44 0 - 5.8-6.4 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.2-6.9 QD1 ILE 100 - H LEU 118 far 0 46 0 - 7.6-8.4 QQG VAL 104 - H ARG 123 far 0 100 0 - 7.6-8.4 Violated in 3 structures by 0.02 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.99: * HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.9-2.9 4.1=57, 3.0/3912=48...(14) QB GLU 114 - H LEU 118 far 0 100 0 - 5.1-5.2 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.7-8.5 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.0-7.8 HG2 PRO 109 - H LEU 118 far 0 95 0 - 7.6-8.0 QB GLN 59 - H LEU 418 far 0 98 0 - 8.9-9.7 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.3-9.5 QB GLN 59 - H ARG 423 far 0 43 0 - 9.8-11.4 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 2.8-2.9 1694=97, 1695/574=68 QB ALA 117 - H ARG 123 far 0 46 0 - 8.2-8.8 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.5-9.8 HB2 LEU 96 - H ARG 123 far 0 24 0 - 9.7-11.1 QG ARG 108 - H LEU 118 far 0 97 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 118 + H LEU 118 OK 100 100 100 100 2.4-2.5 3916=84, 887/3.0=63...(16) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.6-3.6 2.1/3916=61, 3921=61...(14) QG2 ILE 100 - H ARG 123 poor 11 42 63 42 4.0-5.2 ~4039=13, 1675/593=12...(6) QG2 ILE 100 - H LEU 118 far 0 97 0 - 5.4-5.9 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.2-8.6 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.8-8.5 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.1-9.5 QD1 LEU 118 - H ARG 123 far 0 32 0 - 8.2-8.9 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 92 - H VAL 119 far 0 57 0 - 9.0-9.2 HB2 PHE 92 - H VAL 119 far 0 81 0 - 9.7-9.9 Violated in 20 structures by 2.94 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H VAL 419 far 0 97 0 - 9.1-9.4 Violated in 20 structures by 5.03 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 6.4-8.3 HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.8-9.8 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.5-10.1 Violated in 20 structures by 2.78 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.89: * HB VAL 119 + H VAL 119 OK 89 90 100 99 2.6-2.7 3967=74, 2.1/1312=67...(10) HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.7-6.5 QG GLU 54 - H VAL 419 far 0 97 0 - 7.3-10.0 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.3-8.9 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.8-11.2 HG3 GLU 114 - H VAL 119 far 0 90 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.67: HB2 LEU 118 + H VAL 119 OK 67 71 100 95 2.4-2.5 1.8/1311=68, 4.1/531=42...(7) Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 118 + H VAL 119 OK 71 73 100 96 3.8-3.9 1.8/1310=75, 4.5=46...(6) Violated in 20 structures by 0.36 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: * QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.9-3.8 3969=98, 2.1/1309=58...(14) Violated in 8 structures by 0.29 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 93 99 100 94 4.1-4.2 3.2/1310=47, 3921/531=45...(8) QD2 LEU 118 + H VAL 119 OK 92 97 100 95 4.2-4.2 887/3.6=48, 3916/531=47...(7) QG2 ILE 100 + H VAL 119 OK 48 71 100 68 3.5-3.9 1610/4.1=27...(8) QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.9-8.6 HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.8-7.2 Violated in 12 structures by 0.05 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: * QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.1-4.4 3319/1312=82...(10) Violated in 1 structures by 0.03 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + H VAL 119 OK 99 99 100 100 4.1-4.8 3949/1312=91, 3351=86...(10) Violated in 0 structures by 0.00 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): 1 out of 3 assignments used, quality = 0.96: HB VAL 119 + H GLY 121 OK 96 100 100 96 4.9-5.8 3968/597=67, 3.0/621=61...(4) HG2 PRO 58 - H GLY 421 far 0 99 0 - 6.5-7.4 QG GLU 54 - H GLY 421 far 0 100 0 - 7.7-10.6 Violated in 20 structures by 1.04 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.8-4.2 1324/592=81, 4003/2.5=66...(11) HB3 GLU 125 - H GLY 121 far 12 100 13 - 4.3-9.5 HG LEU 118 - H GLY 121 far 0 100 0 - 6.2-6.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 100 4.5-5.3 1326/592=83, 3.0/1318=63...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 9.0-10.8 HB3 PRO 109 - H GLY 121 far 0 81 0 - 9.7-10.0 Violated in 20 structures by 0.54 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.94: * QB ALA 117 + H GLY 121 OK 94 100 100 94 5.0-5.1 1487/1493=62...(3) Violated in 20 structures by 0.29 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.83: * QG1 VAL 119 + H GLY 121 OK 83 83 100 100 4.2-5.0 2.1/1317=88, 4.3/597=77...(6) Violated in 0 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 4 out of 7 assignments used, quality = 0.99: QD1 LEU 122 + H GLY 121 OK 78 78 100 99 5.2-5.4 2.1/1318=69, 3.2/1319=56...(9) QD2 LEU 122 + H GLY 121 OK 75 76 100 98 3.9-4.9 2.1/1318=69, 3.2/1319=56...(9) * QD2 LEU 118 + H GLY 121 OK 60 73 100 81 5.0-5.2 4.1/619=52, 3917=32...(5) QG2 ILE 100 + H GLY 121 OK 48 98 63 78 5.4-5.8 1610/1321=44, 1676=36...(5) QD1 ILE 100 - H GLY 121 far 0 97 0 - 6.2-7.0 QQG VAL 104 - H GLY 121 far 0 85 0 - 7.0-7.4 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.93: * HB3 ASP 120 + H LEU 122 OK 93 95 100 99 4.7-5.1 1493/592=76, 3.0/614=73...(4) Violated in 4 structures by 0.04 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.98: * HG LEU 122 + H LEU 122 OK 98 99 100 99 1.9-2.7 2.1/3995=46, 3.0/1326=44...(16) HB3 GLU 125 - H LEU 122 far 0 99 0 - 5.2-8.8 HB3 ARG 103 - H LEU 122 far 0 97 0 - 6.5-7.6 HG LEU 118 - H LEU 122 far 0 99 0 - 7.2-7.7 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 2 assignments used, quality = 0.88: * HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.3-2.9 1.8/1327=58, 3.0/1324=45...(20) HG LEU 96 - H LEU 122 far 0 98 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.6 1.8/1326=78, 3.0/1324=55...(19) HG12 ILE 100 - H LEU 122 far 12 100 13 - 4.5-5.2 Violated in 20 structures by 0.42 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: * QG1 VAL 119 + H LEU 122 OK 99 100 100 99 4.0-5.1 3958/616=80, 2.1/3978=59...(7) Violated in 12 structures by 0.10 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.6-3.9 3995=74, 2.1/1324=68...(19) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 2.5-3.4 2.1/1324=68, 2.1/3995=55...(19) QG2 ILE 100 - H LEU 122 poor 10 76 28 49 4.4-4.8 1610/1328=12...(8) QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.8-5.5 QQG VAL 104 - H LEU 122 far 0 100 0 - 7.0-7.5 Violated in 5 structures by 0.02 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: * QG GLU 125 + H GLU 125 OK 94 96 100 98 2.0-4.3 2.5/1334=83, 4.5=81...(4) HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.7-7.7 QG GLU 99 - H GLU 125 far 0 78 0 - 7.7-12.6 Violated in 5 structures by 0.02 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.1-4.0 3.8=100 QG PRO 126 + H GLU 125 OK 51 100 58 89 4.3-6.2 2.2/606=52, ~4082=40...(7) QB GLU 99 - H GLU 125 far 0 87 0 - 8.9-13.7 HB3 PRO 58 - H GLU 425 far 0 97 0 - 9.9-13.2 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 3 assignments used, quality = 0.91: * HB3 GLU 125 + H GLU 125 OK 91 99 100 92 2.3-4.1 3.8=71, 2.5/1332=43...(4) HG LEU 122 - H GLU 125 far 0 99 0 - 5.9-10.2 HB3 ARG 103 - H GLU 125 far 0 97 0 - 9.8-14.7 Violated in 11 structures by 0.15 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.5 4.8=85, 3.4/605=82...(4) Violated in 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 1.9-4.5 3.0/605=79, 4.7=73...(4) HB2 LEU 122 - H GLU 125 poor 15 73 20 - 5.0-9.0 HG2 ARG 123 - H GLU 125 far 7 100 8 - 4.7-8.4 HG2 ARG 103 - H GLU 125 far 0 98 0 - 9.7-15.8 HB ILE 100 - H GLU 125 far 0 98 0 - 9.7-14.0 Violated in 2 structures by 0.02 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.22: HB3 GLU 125 + H ARG 124 OK 22 99 45 51 4.3-6.7 1334/589=51 HG LEU 122 - H ARG 124 far 0 99 0 - 5.6-6.8 HB3 ARG 103 - H ARG 124 far 0 97 0 - 9.9-11.2 Violated in 20 structures by 1.57 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.96: HB3 ARG 124 + H ARG 124 OK 92 96 100 97 2.3-3.9 4.0=70, 2.5/1339=53...(8) HG2 ARG 123 + H ARG 124 OK 47 97 70 70 2.3-5.5 4034/3.6=46, 4044/591=39 HB ILE 100 - H ARG 124 far 0 100 0 - 8.7-10.3 HG2 ARG 103 - H ARG 124 far 0 78 0 - 9.0-11.9 Violated in 1 structures by 0.01 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.79: * QG ARG 124 + H ARG 124 OK 79 81 100 98 1.9-4.2 4.5=68, 573/3.0=57...(7) Violated in 12 structures by 0.08 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 5 assignments used, quality = 0.98: QD1 ILE 100 + H ARG 124 OK 91 100 100 91 5.1-6.6 4039/4.0=78, 3484/3.6=36...(4) * QD2 LEU 122 + H ARG 124 OK 72 98 100 73 5.1-5.7 3992/591=64, 4021/3.6=23 QD1 LEU 122 + H ARG 124 OK 41 99 100 42 6.0-6.5 1302/609=24, 4021/3.6=23 QG2 ILE 100 - H ARG 124 far 4 76 5 - 6.2-8.0 QQG VAL 104 - H ARG 124 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 5.4-5.9 1789/315=74, 2.1/283=60...(12) Violated in 20 structures by 0.89 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.90: * QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 2.4-4.9 2.1/1224=83, 1231/1.7=59...(9) QD1 LEU 89 - HE21 GLN 105 lone 2 100 25 8 5.5-7.2 1231/1.7=7 Violated in 1 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.88: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 4.0-4.3 4.6=83, 3.0/721=75...(9) HB2 LEU 45 + H ARG 44 OK 59 83 75 95 4.6-6.2 685/124=63, 1875/3.6=50...(6) HB3 GLU 41 - H ARG 44 poor 20 83 30 80 5.4-6.1 3.0/128=67, 4.5/579=39 QB ARG 48 - H ARG 44 far 0 99 0 - 6.4-7.0 HG3 ARG 123 - H GLU 354 far 0 55 0 - 6.5-9.5 HB3 ARG 74 - H ARG 44 far 0 78 0 - 9.4-10.8 HB2 LEU 86 - H ARG 44 far 0 97 0 - 9.6-12.0 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 2.0-3.4 101/2.9=73, 4.6=64...(6) HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.1-6.6 HG2 PRO 97 - H GLU 354 far 0 63 0 - 6.9-8.5 HB2 PRO 38 - H ARG 44 far 0 100 0 - 6.9-8.3 HB VAL 119 - H GLU 354 far 0 81 0 - 8.2-9.4 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 3 out of 5 assignments used, quality = 1.00: HH2 TRP 72 + HE ARG 48 OK 100 100 100 100 4.1-4.8 134=100, 1982/2.5=23...(4) QE PHE 47 + HE ARG 48 OK 69 71 100 97 2.8-4.7 2.2/1346=71, ~1981=48...(6) HZ2 TRP 72 + HE ARG 48 OK 45 60 93 82 5.0-5.9 2.5/134=73, ~1982=15...(4) HH2 TRP 72 - HE ARG 348 far 0 100 0 - 9.1-12.6 HZ2 TRP 72 - HE ARG 348 far 0 60 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.31: HZ PHE 47 + HE ARG 48 OK 31 83 65 57 4.9-7.0 ~1982=32, 2.2/1345=25, ~1988=15 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 6.9-8.9 H LEU 86 - HE ARG 48 far 0 97 0 - 9.3-12.2 Violated in 20 structures by 1.35 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 2.2-2.9 3.2=100 HG LEU 45 - HE ARG 48 far 0 95 0 - 6.6-9.4 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.2-9.2 QB ALA 95 - HE ARG 348 far 0 90 0 - 8.6-10.2 QG ARG 46 - HE ARG 48 far 0 85 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 48 + HE ARG 48 OK 100 100 100 100 3.4-4.3 4.3=100 HG LEU 86 - HE ARG 48 far 0 63 0 - 6.6-11.5 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 7.4-10.8 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.5-10.1 QB LEU 84 - HE ARG 348 far 0 78 0 - 8.3-9.9 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 3 assignments used, quality = 1.00: * HA ARG 48 + HE ARG 48 OK 100 100 100 100 4.2-5.5 1173/2.5=96, 6.3=60...(5) HA2 GLY 110 - HE ARG 48 far 0 93 0 - 8.4-12.1 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 9.9-13.7 Violated in 2 structures by 0.02 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 1355 from n15no.peaks (0.67, 10.32, 129.30 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 86 + HE1 TRP 72 OK 99 99 100 100 1.9-3.1 225/2.6=78, 2.1/1356=74...(21) ?HB3 LEU 73 - HE1 TRP 72 far 11 89 13 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 1356 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: * QD2 LEU 86 + HE1 TRP 72 OK 99 99 100 100 1.8-2.9 2.1/1355=74, 224/2.6=73...(18) ?HB3 LEU 73 - HE1 TRP 72 far 15 99 15 - 5.9-6.2 QG2 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.1-10.7 QG1 VAL 77 - HE1 TRP 72 far 0 96 0 - 8.1-11.0 QG1 VAL 88 - HE1 TRP 72 far 0 92 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1357 from n15no.peaks (1.35, 10.32, 129.30 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 86 + HE1 TRP 72 OK 97 97 100 100 2.2-5.2 191/2.8=86, 3.2/1355=74...(23) ?HB3 LEU 73 - HE1 TRP 72 lone 5 81 100 6 5.9-6.2 3053/1355=5 HB3 LEU 89 - HE1 TRP 72 far 0 93 0 - 7.6-9.3 Violated in 1 structures by 0.01 A. Peak 1358 from n15no.peaks (1.78, 10.32, 129.30 ppm; 4.94 A): 2 out of 13 assignments used, quality = 0.96: HB2 LEU 86 + HE1 TRP 72 OK 83 83 100 100 3.3-5.4 1.8/1357=75...(24) HG LEU 86 + HE1 TRP 72 OK 76 76 100 100 1.7-5.0 2.1/1355=85, 2.1/1356=85...(20) HG LEU 87 - HE1 TRP 372 far 0 69 0 - 6.6-9.6 QE MET 83 - HE1 TRP 72 far 0 96 0 - 6.8-9.0 HG2 ARG 78 - HE1 TRP 72 far 0 90 0 - 6.9-11.1 HG LEU 87 - HE1 TRP 72 far 0 69 0 - 6.9-9.5 HB3 GLU 41 - HE1 TRP 72 far 0 94 0 - 6.9-9.2 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 8.4-9.6 QB LEU 84 - HE1 TRP 72 far 0 61 0 - 8.5-10.4 HB3 ARG 74 - HE1 TRP 72 far 0 92 0 - 8.8-9.5 QB LEU 84 - HE1 TRP 372 far 0 61 0 - 8.8-10.3 QE MET 83 - HE1 TRP 372 far 0 96 0 - 8.9-13.3 HB2 LEU 45 - HE1 TRP 72 far 0 61 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1359 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 - HE1 TRP 72 far 2 85 3 - 6.3-10.0 HB2 LEU 87 - HE1 TRP 72 far 0 58 0 - 7.3-10.0 HB2 LEU 87 - HE1 TRP 372 far 0 58 0 - 8.3-9.2 HB VAL 88 - HE1 TRP 72 far 0 69 0 - 8.9-10.9 Violated in 20 structures by 2.49 A. Peak 1360 from n15no.peaks (1.51, 10.32, 129.30 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.96: HB2 ARG 44 + HE1 TRP 72 OK 96 97 100 99 3.8-4.7 3.0/263=61, ~226=51...(11) ?HB3 LEU 73 - HE1 TRP 72 lone 1 59 100 2 5.9-6.2 2946/253=2 HB3 ARG 78 - HE1 TRP 72 far 0 87 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 1361 from n15no.peaks (1.60, 10.32, 129.30 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 43 + HE1 TRP 72 OK 81 98 83 100 6.3-6.8 1651/2.6=93, 1632/6.3=46...(10) QG ARG 74 - HE1 TRP 72 poor 18 89 20 - 6.2-9.5 QG ARG 48 - HE1 TRP 72 far 2 89 3 - 6.5-8.9 HG LEU 45 - HE1 TRP 72 far 0 93 0 - 8.7-10.6 Violated in 20 structures by 1.36 A. 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 2.7-2.7 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.82: * QG PRO 38 + HA PRO 38 OK 82 100 100 82 3.5-3.5 3.5=71, 1522/4.9=22, 645/3.6=20 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 8.0-10.1 Violated in 20 structures by 0.39 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 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 2.7-2.7 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; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 7.4-8.7 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 3.5-3.5 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): 3 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 59 65 100 91 4.4-5.3 3.9/51=75, 2633/1631=42...(5) HA ARG 44 + HA PRO 40 OK 52 100 65 80 5.9-6.8 1842/51=49, 1629/1631=25...(6) Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 2 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 OK 40 100 80 50 6.2-7.3 1508/4.8=30, 1502/4.8=27 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 8.9-12.1 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 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 7.2-10.7 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.5-8.2 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 3.5-3.5 2.9=100 HA2 GLY 110 - QB PRO 40 far 0 68 0 - 9.6-12.5 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 2.3-2.9 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 8.0-8.2 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 9.8-10.6 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 4 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HG LEU 86 - HA GLU 41 far 0 97 0 - 6.9-10.5 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.7-8.7 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.0-4.2 4.2=98, 26/3.0=87...(6) Violated in 3 structures by 0.01 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.9 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 3 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 - 8.6-10.8 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.79: * HG2 GLU 41 + HB2 GLU 41 OK 79 100 100 79 2.6-3.0 3.0=65, 734/736=23, 22/3.0=21 Violated in 20 structures by 0.26 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.0-10.7 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 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 GLU 41 far 0 99 0 - 8.1-8.9 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.4-10.0 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 9.1-10.8 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 2.2-2.9 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): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 + HA ALA 43 OK 65 96 100 68 3.6-3.9 33=37, 698/3.0=32...(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 HA ALA 43 + QB ALA 42 OK 58 96 100 61 3.6-3.9 32=32, 3.0/698=27...(8) HA2 GLY 39 - QB ALA 42 far 0 100 0 - 4.5-4.8 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.5-8.3 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.2-8.5 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 66 94 100 71 2.1-4.5 2.1/1581=47, 3.0/1583=24...(6) HG LEU 45 - HA ALA 43 far 5 99 5 - 4.5-7.1 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.1-9.0 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.1-9.5 QG ARG 48 - HA ALA 42 far 0 92 0 - 8.1-9.8 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 poor 19 83 80 28 3.4-4.6 196/2504=25, ~800=5 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 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 97 100 100 98 2.3-2.5 3.0=88, 884/883=38...(10) QB ALA 115 - HB2 LEU 362 far 0 91 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 5.4-7.1 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.7-7.5 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.8-7.7 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.99 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 - 4.8-5.5 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 2.6-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.8-7.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.6-7.2 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 2.4-2.5 2.5=100 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.3-7.7 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 7.7-8.4 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 7.8-8.9 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-2.2 1167=95, 2.1/1170=48...(9) QG ARG 48 - HA ARG 46 far 0 60 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-3.6 2.1/52=88, 4.4=87...(8) HB2 PHE 50 + HA ARG 46 OK 49 100 85 57 5.2-5.8 772/771=40, 2026/757=28 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.9-6.1 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 7 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.4-2.5 2.5=100 HA ILE 100 + HB3 ARG 103 OK 24 29 100 83 2.3-4.5 3455/1.8=30, 3548/3.0=29...(14) QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.6-6.8 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.7-17.4 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.3-8.3 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.5-7.8 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.6-8.5 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 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 3 out of 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.9=100 HB2 PHE 47 + QB ARG 46 OK 61 85 100 72 4.3-4.4 4.0/677=34, 661/664=16...(8) QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.3 3.4=94, 3552/3.0=45...(16) HB2 PHE 50 - QB ARG 46 far 12 100 13 - 4.8-5.3 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 8.6-10.8 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 PHE 50 + HA PHE 47 OK 89 93 100 95 2.8-3.5 2013/2486=67...(6) QD ARG 46 + HA PHE 47 OK 77 85 100 91 6.0-6.2 ~677=56, 5.3/658=51...(7) 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 1 assignment used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.9-11.2 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 1 assignment used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 - HB3 PHE 47 far 2 93 3 - 5.7-6.2 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.9-6.5 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 9.6-10.5 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; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 7.1-7.5 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 2.5-3.0 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 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-2.4 3.0=100 QD ARG 103 - HA GLU 99 far 0 74 0 - 5.9-6.9 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.2-7.7 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.4-8.0 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 8.1-8.2 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 3.0-3.0 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 2.4-2.4 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 8.4-8.8 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 - 5.8-6.5 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.4-9.1 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 3.0-3.0 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 3.0-3.0 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 3 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.3-8.4 QB TYR 52 - HA GLN 64 far 0 71 0 - 9.7-11.3 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 3 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 7.8-8.4 HA GLN 64 - QB TYR 52 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 7.3-17.9 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.5-9.5 QB ARG 123 - HA GLU 353 far 0 100 0 - 7.6-9.4 HB VAL 104 - HA ALA 117 far 0 96 0 - 8.4-8.7 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.7-3.4 3.4=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.1-6.1 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 96 100 100 96 2.7-3.4 3.4=82, 2.9/801=39...(9) HA THR 56 + QG GLU 53 OK 79 83 98 98 4.1-4.5 3.2/2078=37, 3.0/2091=37...(19) HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.5-5.8 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.8-7.3 Violated in 18 structures by 0.03 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 QB ARG 123 - QG GLU 353 far 0 100 0 - 8.3-9.4 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 9.1-9.7 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 2.2-2.5 2.5=100 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 6.4-8.2 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.9-7.8 QB GLU 99 - HA GLU 354 far 0 63 0 - 9.5-10.8 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 = 0.96: * QG GLU 54 + HA GLU 54 OK 96 100 100 96 2.1-3.3 3.4=78, 1344/2.9=38...(10) HB VAL 119 - HA GLU 354 far 0 99 0 - 6.2-7.7 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.5-7.0 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 6.9-8.2 Violated in 2 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 HD3 PRO 58 - QB GLU 54 far 11 90 13 - 4.6-5.6 HD2 PRO 97 - QB GLU 354 far 2 95 3 - 4.8-6.7 QA GLY 128 - QB GLU 354 far 0 99 0 - 7.9-15.9 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 8.3-9.8 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 8.4-14.4 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 354 far 0 83 0 - 5.3-6.9 HB VAL 119 - QB GLU 354 far 0 99 0 - 5.8-7.9 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.1-8.3 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): 3 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 OK 64 97 100 66 3.6-3.7 2119/3.6=21, 112/2106=21...(6) HA THR 56 + QB ALA 55 OK 48 68 100 71 3.8-3.9 3.0/1707=29, 3.6/826=21...(9) Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.96: * HB THR 56 + HA THR 56 OK 96 100 100 96 2.6-2.6 112=80, 2.1/704=42...(15) HA ALA 55 - HA THR 56 far 0 97 0 - 4.7-4.7 HA ALA 61 - HA THR 56 far 0 68 0 - 7.4-8.4 Violated in 20 structures by 0.23 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 704=100, 2.1/110=78...(15) Violated in 20 structures by 0.11 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.6-2.6 110=100, 704/2.1=49...(14) HA GLU 53 - HB THR 56 far 0 83 0 - 4.5-6.1 HA ALA 55 - HB THR 56 far 0 68 0 - 5.6-5.6 Violated in 20 structures by 0.04 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; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 7.3-9.3 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 8.3-9.0 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.0-4.0 3.8=100 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 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 6.9-7.8 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 8.1-10.3 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 9.5-10.9 HB2 GLU 125 - HB2 PRO 358 far 0 90 0 - 9.7-15.5 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 + HB2 PRO 358 OK 51 98 53 99 3.1-5.3 2.1/2131=52, 2.1/2133=40...(18) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.4-9.0 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 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 2 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 - 8.6-9.5 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 3.0-3.0 2.3=100 HB VAL 119 + HB3 PRO 358 OK 94 98 100 96 2.6-4.3 2.1/2140=40, 2.1/2139=33...(17) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 4.9-7.5 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 6.9-8.9 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; 3.16 A): 1 out of 6 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.5-6.0 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 6.2-7.0 QB GLU 85 - HA GLN 359 far 0 95 0 - 8.6-9.9 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.7-11.5 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 3.0-3.6 2204=97, 1.8/2203=80...(10) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 8.4-9.5 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.4-9.7 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 4 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 127 - QB GLN 359 far 0 96 0 - 5.6-17.9 HA PRO 112 - QB GLN 359 far 0 73 0 - 9.0-9.6 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.9 3.0=86, 1.8/1323=43...(19) * QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 67 90 100 74 3.8-3.8 2212/2.9=33, 897/389=24...(7) QB GLN 71 - HA GLU 67 far 0 79 0 - 5.3-6.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.8-7.3 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.2-7.7 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 7.3-7.8 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.7-9.4 QB GLU 85 - HA GLU 367 far 0 91 0 - 9.3-10.8 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.1-3.8 1.8/2226=72, 138/3.0=67...(15) HG2 GLU 81 - HA GLU 367 far 0 85 0 - 7.0-10.8 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.6-7.7 HG2 GLU 76 - HA GLU 67 far 0 72 0 - 8.7-11.2 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 9.2-12.7 Violated in 19 structures by 0.19 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.3-2.9 3.0=94, 1323/1.8=45...(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 - 4.7-6.1 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.2-7.7 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 7.3-7.8 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 8.3-10.3 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.75 A): 1 out of 7 assignments used, quality = 0.97: HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.3-2.9 3.0=76, 135/3.0=32...(15) HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.8-8.1 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 6.8-8.8 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 7.5-11.0 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 9.2-12.5 HG2 GLU 76 - QB GLU 67 far 0 80 0 - 9.2-11.4 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 9.5-11.4 Violated in 13 structures by 0.10 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 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 - 5.0-5.2 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 6.8-7.9 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.0-8.7 HG LEU 96 - HA ALA 361 far 0 85 0 - 8.6-10.1 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.4-10.3 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 9.8-10.7 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 2 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 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA LEU 62 + HA LEU 62 OK 100 100 - 100 * HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 * HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-3.0 3.0=100 QB LEU 84 - HA LEU 362 far 0 100 0 - 6.8-7.8 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 2.5-3.7 3.7=76, 2.1/779=71...(18) * HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.4-2.7 3.0=100 QB ALA 115 - HA LEU 362 far 0 96 0 - 7.7-8.4 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 1.9-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.9-2.9 779=100, 888/3.0=50...(27) HB3 ARG 44 + HA LEU 45 OK 38 79 100 49 3.9-4.5 152/3.0=17, ~692=16...(5) QD1 LEU 73 - HA LEU 45 far 0 82 0 - 9.2-9.8 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.4-9.8 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 5 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.3-3.0 3.0=100 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.0-6.7 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.1-8.0 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 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 97 100 100 97 2.3-2.5 3.0=88, 884/883=38...(10) QB ALA 115 - HB2 LEU 362 far 0 96 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-3.2 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): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.1 3.2=100 HB3 ARG 44 + HB2 LEU 45 OK 56 98 85 68 4.5-5.5 4.6/685=41, 147/3.0=18...(5) 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 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 3 out of 7 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLN 64 + QB ALA 63 OK 65 85 100 77 3.7-3.8 2.9/911=33, 2062=22...(12) HA GLU 114 + QB ALA 117 OK 31 55 100 56 2.7-2.8 577/3.1=24, 2062=17...(6) HD2 PRO 58 - QB ALA 417 far 0 59 0 - 7.7-8.4 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.5-9.3 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.5-8.6 HA GLU 85 - QB ALA 363 far 0 63 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA GLN 64 + HA GLN 64 OK 100 100 - 100 * HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLU 67 + HA GLN 64 OK 21 60 50 71 4.3-4.7 1.8/2454=37, 2.5/2466=30...(5) QG GLU 54 - HA TYR 52 far 0 53 0 - 6.3-7.0 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-7.7 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 8.7-10.1 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.8-9.5 HB VAL 119 - HA TYR 352 far 0 62 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-3.6 1337=95, 1.8/1339=78...(20) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.7-9.2 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.6-10.3 Violated in 17 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 2.9-3.0 3.0=100 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.9-6.3 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 6.3-7.0 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.9-7.7 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 2.4-3.0 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 9.9-11.8 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 3 assignments used, quality = 1.00: HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.7-7.1 HB2 GLU 53 - HA LEU 65 far 0 65 0 - 9.8-13.5 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 1 assignment used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-2.7 2.1/793=81, 2.1/8287=78...(15) QD2 LEU 68 + HA LEU 65 OK 92 98 100 94 3.4-4.8 2.1/2378=73...(9) QD2 LEU 87 - HA LEU 365 far 0 76 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 1.9-3.8 8287=99, 2.1/793=77...(17) QD1 LEU 87 - HA LEU 365 far 0 93 0 - 6.1-7.0 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 6.2-8.8 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 9.9-12.1 Violated in 16 structures by 0.02 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 2.4-3.8 793=100, 2.1/8287=69...(16) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 9.9-11.7 Violated in 3 structures by 0.04 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 7.5-8.1 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 365 far 0 90 0 - 9.6-10.4 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 2.6-3.0 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 5.7-7.1 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 7.3-9.3 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.9-11.3 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 2.0-2.5 3.2=100 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 6.1-7.0 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 6.1-8.9 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.1-10.4 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 2.1-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.6-2.7 3.0=100 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 7.1-7.6 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 - 8.6-9.1 HB3 GLU 81 - HB3 LEU 365 far 0 99 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 5.6-6.9 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.6-3.2 3.2=100 QD1 LEU 87 + HB3 LEU 365 OK 22 93 75 31 4.7-5.6 318/315=18, 304/302=15 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 5.5-7.9 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 7.9-10.0 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 1 assignment used, quality = 1.00: QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-2.5 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 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 7.1-10.1 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 7.3-7.5 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 7.5-10.3 QB ARG 66 - HA GLU 413 far 0 58 0 - 8.9-9.8 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 2.6-3.3 3.4=100 QB ALA 43 - HA ARG 66 far 0 87 0 - 8.0-8.9 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.9-10.3 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.2-10.2 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.4-10.3 QG ARG 66 - HA GLU 413 far 0 58 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 4.2-4.9 1.8/1292=73, 5.4=68...(12) HA CYS 69 + HA ARG 66 OK 41 65 65 97 6.1-6.3 3.0/2541=67, 3.0/2546=62...(8) HE2 LYS 80 - HA ARG 366 far 0 99 0 - 7.5-13.4 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 7.5-7.7 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 8.0-9.0 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 2 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 OK 60 85 90 78 4.4-5.2 4.0/8302=42, 211/941=26...(7) HA LYS 80 - QB ARG 366 far 0 97 0 - 6.6-8.9 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 8.2-9.2 HA GLU 113 - QB ARG 366 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.6-9.4 QG ARG 74 - QB ARG 66 far 0 100 0 - 8.8-10.3 QB ALA 95 - QB ARG 366 far 0 81 0 - 8.9-9.9 QG ARG 48 - QB ARG 66 far 0 65 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.6 3.3=100 HE2 LYS 80 - QB ARG 366 far 0 99 0 - 6.5-11.8 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.4-8.5 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.4-7.6 HD2 ARG 78 - QB ARG 366 far 0 68 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA GLU 67 + HA GLU 67 OK 100 100 - 100 * HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.99: HG2 GLU 67 + HA GLU 67 OK 97 100 100 97 3.7-3.7 1.8/191=63, 3.9=59...(7) * HG3 GLU 60 + HA GLU 60 OK 69 70 100 99 2.6-3.4 2226=62, 1.8/2227=41...(14) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.6-7.7 HG2 GLU 76 - HA GLU 67 far 0 95 0 - 8.7-11.2 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 9.2-12.7 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 6 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 3.3-3.6 3.9=76, 2468/3.0=47...(8) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.3-7.4 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.3-7.4 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.7-8.0 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 9.1-12.9 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.7-12.7 Violated in 1 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 53 78 100 67 3.1-3.8 2.5/2488=40, 3.4/2516=35...(5) 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 2.9-3.6 2.1/196=80, 2.1/195=71...(12) QG PRO 38 - HA LEU 68 far 0 99 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 1.9-3.8 2.1/196=78, 4.1=71...(12) Violated in 12 structures by 0.08 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 68 + HA LEU 68 OK 99 100 100 99 1.9-2.4 809=77, 2.1/195=55...(14) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.1-7.5 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 - 6.2-7.4 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 9.4-10.3 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 2.4-2.5 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.2 3.2=100 HG LEU 65 + HB2 LEU 68 OK 56 98 100 57 4.2-4.6 305/301=23, 317/2520=16...(7) Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.5-2.5 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 6.3-7.8 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.1-8.8 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.2-11.0 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 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.5-2.5 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 8.3-9.9 HB2 PHE 92 - HB2 CYS 369 far 0 93 0 - 9.9-10.8 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 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.4-2.4 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 8.2-9.7 HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 8.7-9.4 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 - 6.9-9.1 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.3-8.0 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.5 2.5=100 QG PRO 75 - HA ARG 70 far 15 99 15 - 4.1-5.8 QB GLU 76 - HA ARG 70 far 0 96 0 - 7.1-8.6 QB GLN 82 - HA ARG 370 far 0 83 0 - 9.8-11.5 QG PRO 75 - HA ARG 370 far 0 99 0 - 9.8-13.1 QB GLN 82 - HA ARG 70 far 0 83 0 - 9.9-12.2 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 5 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-3.6 1.8/1193=71, 4.1=70...(15) ?HB3 LEU 73 + HA ARG 70 OK 29 59 100 50 4.2-4.6 997/314=27, 2678/2688=17 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-7.7 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.6-9.2 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-4.3 3.0/1193=56, 3.0/213=44...(16) HA LEU 73 - HA ARG 70 far 10 99 10 - 5.2-5.5 Violated in 11 structures by 0.32 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.0-6.4 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 7.7-10.7 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.1-8.6 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 7 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 85 - HA GLN 82 poor 19 45 100 41 2.2-3.4 4.0/381=14, ~1086=12...(5) HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.2-7.2 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.5-7.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 8.2-8.7 HG3 MET 83 - HA GLN 71 far 0 98 0 - 9.2-11.5 QB GLU 67 - HA GLN 382 far 0 44 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.3-2.7 1355=100, 271/2.9=59...(9) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.7-8.5 Violated in 1 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 7.3-8.5 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.5-8.3 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 9.6-10.5 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 2.1-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.3-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.4-6.2 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.3 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): 3 out of 5 assignments used, quality = 1.00: HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 * QB PRO 40 + HA TRP 72 OK 40 65 100 61 2.3-3.1 220/50=29, 1629/1632=16...(7) HA ARG 44 + HA TRP 72 OK 33 57 83 70 4.8-5.6 1842/4.6=18...(11) HD3 ARG 78 - HA TRP 72 far 0 98 0 - 5.7-11.2 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.2-2.3 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; 3.83 A): 3 out of 5 assignments used, quality = 1.00: HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 + HB2 TRP 72 OK 37 57 100 65 2.6-3.4 1842/3.9=18, ~2643=17...(10) QB PRO 40 + HB2 TRP 72 OK 34 65 100 52 3.4-4.3 220/3.9=25, 227/3.0=12...(6) HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.2-12.6 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 9.1-11.5 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 3.0-3.0 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 94 2.4-2.5 752/3.0=43, 239=40...(7) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.5-2.6 4.3=94, 2.1/1783=89...(34) ?HB3 LEU 73 + HA LEU 73 OK 89 98 100 91 2.4-2.5 754/3.0=41, 1931/1783=40...(6) Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 3.7-3.9 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 22 39 100 56 2.4-2.5 1777/1783=20, 755/3.0=15...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 7.9-8.8 QD1 LEU 73 - HA LEU 373 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.5-3.1 1783=100, 3068/3061=50...(32) QD2 LEU 73 - HA LEU 373 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.55 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 88 92 100 96 2.4-2.5 235=46, 3.0/752=44...(7) HD2 ARG 70 + HB2 LEU 73 OK 24 99 35 68 4.1-6.9 2606/4.6=39, 214/1905=24...(6) HD2 ARG 70 -?HB3 LEU 73 far 4 89 5 - 5.3-8.5 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.6-2.8 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 86 98 100 88 1.8-1.8 1931/3.2=39, 236/3.0=38...(6) HG LEU 73 +?HB3 LEU 73 OK 84 92 100 92 2.9-3.0 2.1/1920=43, 1910=43...(6) 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 8 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-2.1 3.2=100 QD1 LEU 73 +?HB3 LEU 73 OK 87 92 100 95 2.7-2.9 1920=45, 2.1/243=40...(7) ?HB3 LEU 73 + HB2 LEU 73 OK 22 39 100 55 1.8-1.8 1777/3.2=19, 237/3.0=14...(6) QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 8.3-10.3 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 9.3-10.0 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 4 assignments used, quality = 1.00: QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.9-3.1 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 84 89 100 94 1.9-2.0 2.1/1920=45, 2.1/1910=42...(7) QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - HA PRO 375 far 0 100 0 - 6.2-7.7 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 out of 7 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 + HA PRO 75 OK 70 100 100 71 5.1-5.5 1731/2694=33...(6) QB GLN 82 - HA PRO 75 poor 19 96 20 - 4.7-7.0 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.1-8.7 QB ARG 70 - HA PRO 75 far 0 99 0 - 7.7-8.7 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.0-11.0 QB GLU 76 - HA PRO 375 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 75 - QB PRO 375 far 0 100 0 - 6.2-7.7 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; 2.48 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.0-4.9 QG PRO 75 - QB PRO 375 far 0 100 0 - 4.0-7.2 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.7-7.5 QB ARG 70 - QB PRO 75 far 0 99 0 - 6.1-7.7 QB GLU 76 - QB PRO 375 far 0 100 0 - 7.0-10.3 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 7.9-11.5 QB GLN 82 - QB PRO 375 far 0 96 0 - 8.0-9.5 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 8.3-10.7 QB ARG 70 - QB PRO 375 far 0 99 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 75 + HA GLU 76 OK 51 100 100 51 4.2-4.3 ~310=14, 1010/3.0=14...(7) QG PRO 75 - HA GLU 376 far 0 100 0 - 7.5-11.0 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.1-9.6 QB ARG 70 - HA GLU 76 far 0 96 0 - 8.5-10.0 QB GLU 76 - HA GLU 376 far 0 100 0 - 8.8-14.0 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 3 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 76 - QB GLU 376 far 0 100 0 - 8.8-14.0 HA GLU 67 - QB GLU 76 far 0 85 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-2.7 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.0-3.2 3.2=85, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.0-3.2 3.2=85, 2.1/672=63...(9) * QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.2-2.7 672=89, 2763/3.0=33...(8) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.5-8.7 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.3-10.1 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; 2.68 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.68 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 * QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.6-10.4 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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.57 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-3.8 3.8=82, 2816/3.0=67...(14) QE MET 83 + HA ARG 78 OK 64 100 68 95 3.5-7.7 1645/3.0=60, 1642/5.0=28...(14) HB3 ARG 74 - HA ARG 78 far 0 60 0 - 5.6-9.2 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.3-9.1 HB2 LEU 86 - HA ARG 78 far 0 100 0 - 8.1-12.1 QD LYS 80 - HA ARG 378 far 0 65 0 - 8.1-10.6 QE MET 83 - HA ARG 378 far 0 100 0 - 8.5-13.3 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.3-11.0 Violated in 1 structures by 0.01 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-4.8 5.0=90, 2807/3.0=84...(14) HE2 LYS 80 - HA ARG 78 far 11 87 13 - 5.8-9.2 Violated in 5 structures by 0.09 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-5.4 5.0=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.0 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 10 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 82 100 83 99 1.9-5.8 1645/1.8=87, 1642/4.0=47...(11) HB3 ARG 74 - HB2 ARG 78 poor 9 60 55 29 3.8-8.5 2672/4.1=28 ?HB3 LEU 73 - HB2 ARG 78 far 3 27 10 - 4.8-8.4 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 6.3-9.3 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.4-8.5 QD LYS 80 - HB2 ARG 378 far 0 65 0 - 6.4-9.9 QE MET 83 - HB2 ARG 378 far 0 100 0 - 6.4-12.6 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 8.1-12.8 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.3-9.6 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 3 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.7 4.0=100 HE2 LYS 80 - HB2 ARG 78 poor 17 87 20 - 5.3-8.0 HE2 LYS 80 - HB2 ARG 378 far 0 87 0 - 8.3-12.6 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 2 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-4.0 4.0=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 66 - HA LYS 380 far 0 96 0 - 6.6-8.9 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 3.3-3.8 1.8/730=74, 4.2=72...(9) HG2 LYS 80 - HA LYS 380 far 0 100 0 - 7.8-11.1 Violated in 6 structures by 0.02 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-4.0 289/3.0=65, 2.5/730=62...(18) QB LEU 84 + HA LYS 80 OK 23 93 28 91 4.9-6.2 2.5/2861=50, 3.4/2904=31...(11) QD LYS 80 - HA LYS 380 far 3 100 3 - 5.1-8.1 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 6.0-8.5 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 6.9-9.1 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.4-8.6 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 9.2-14.7 Violated in 8 structures by 0.04 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.6 727=100, 2.5/741=78...(18) HD2 ARG 78 - HA LYS 80 far 7 87 8 - 4.1-8.8 HE2 LYS 80 - HA LYS 380 far 0 100 0 - 6.7-9.4 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.9-8.6 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 6.7-10.6 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-2.8 3.0=100 ?HB3 LEU 73 - HB2 LYS 380 far 5 45 10 - 5.0-9.5 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.4-11.4 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.3 3.4=78, 2.5/2868=37...(19) QB LEU 84 - HB2 LYS 80 far 0 93 0 - 4.7-7.5 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 5.0-8.0 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 5.8-8.8 HG2 ARG 78 - HB2 LYS 380 far 0 65 0 - 7.4-14.2 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 8.5-11.0 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.2-11.0 Violated in 1 structures by 0.01 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.29 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-4.8 5.0=100 HE2 LYS 80 - HB2 LYS 380 far 8 100 8 - 6.5-9.9 HD2 ARG 78 - HB2 LYS 80 far 2 87 3 - 6.4-11.0 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 8.1-11.4 HD2 ARG 78 - HB2 LYS 380 far 0 87 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 QG PRO 75 - HA GLU 381 far 2 65 3 - 4.7-7.9 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.2-5.5 QB GLU 76 - HA GLU 381 far 0 76 0 - 7.4-11.3 QG PRO 75 - HA GLU 81 far 0 65 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LEU 65 - HA GLU 381 far 0 99 0 - 8.2-10.8 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.8 2906=96, 1.8/1375=81...(14) QG GLN 82 + HA GLU 81 OK 21 63 58 58 4.8-6.3 4.8/2918=25, 1052/3.0=16...(8) HG2 GLU 85 - HA GLU 81 far 0 65 0 - 5.5-8.2 HG2 GLU 76 - HA GLU 381 far 0 57 0 - 8.6-13.1 Violated in 3 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 5.0-22.2 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.7 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 6.2-7.6 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.9-7.8 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 8.2-22.8 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 9.0-10.8 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 9.1-12.2 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 7 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.2-9.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.7-9.0 HB2 LEU 65 - HB2 GLU 381 far 0 99 0 - 8.7-11.6 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 9.6-19.3 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.9-3.0 3.0=82, 2906/3.0=33...(9) * HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.2-2.9 3.0=82, 138/1.8=63...(18) QG GLN 82 - HB2 GLU 81 poor 11 63 53 33 3.1-6.9 4.3/2922=15, 3.5/304=9...(4) HG2 GLU 114 - HB2 GLU 113 poor 8 37 80 29 4.0-5.6 1276/4.6=20, 3871/4.1=7 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.1-8.8 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 5.3-7.0 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.8-7.9 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 7.3-9.7 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.5-7.1 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 6.7-22.1 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.0-10.3 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.0-10.0 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 11 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 1 59 3 - 3.8-6.8 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 5.2-9.0 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.3-6.3 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.4-6.2 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 6.2-9.5 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 6.4-6.8 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 7.1-11.9 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 8.6-10.5 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 * HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 GLU 76 - HB2 ARG 74 poor 18 43 43 - 2.4-5.7 HG2 GLU 114 - HB3 GLU 113 poor 9 25 100 36 3.9-4.3 1276/4.6=26, 3871/4.1=9...(4) QG GLN 82 - HB3 GLU 81 far 6 63 10 - 4.4-7.0 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 5.1-8.5 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 6.0-11.2 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 6.6-9.5 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 7.8-10.7 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 8.7-9.4 HG2 GLU 76 - HB3 GLU 381 far 0 57 0 - 8.7-13.7 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 * HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 3 out of 12 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLU 81 + HA GLN 82 OK 78 92 100 85 4.1-4.8 2922/2.9=34, ~1062=31...(12) QB ARG 70 + HA GLN 71 OK 33 43 100 77 3.7-4.4 276/2.9=56, ~285=22...(6) HG LEU 93 - HA LEU 89 poor 17 82 68 30 3.6-7.0 3263/4.1=13, 2.1/3278=12...(4) HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.5-6.9 QG PRO 75 - HA GLN 71 far 0 53 0 - 7.2-8.5 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 7.3-9.2 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.5-9.1 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.6-8.5 QB ARG 70 - HA GLN 382 far 0 83 0 - 8.2-11.0 QG PRO 75 - HA GLN 382 far 0 96 0 - 8.3-10.3 QG PRO 75 - HA GLN 82 far 0 96 0 - 9.8-11.5 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 = 0.94: QG GLN 82 + HA GLN 82 OK 87 100 100 87 2.1-3.3 3.5=76, 1056/2.9=40...(5) * HG3 GLN 71 + HA GLN 71 OK 55 59 100 94 2.8-3.6 4.2=44, 272/2.9=43...(8) HG2 GLU 81 - HA GLN 82 poor 19 63 30 - 4.1-6.4 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.4 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 8.1-11.2 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 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; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 + QB GLN 82 OK 30 63 70 69 3.3-6.4 ~2914=21, 2911/3.5=18...(11) HG2 GLU 113 - QB GLN 82 far 0 83 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.9-8.9 HB VAL 77 - HA MET 83 far 0 60 0 - 7.4-10.9 HB2 MET 83 - HA MET 383 far 0 100 0 - 8.5-10.8 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 5 assignments used, quality = 1.00: HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.6 3.9=100 HD3 ARG 44 - HA MET 83 far 0 95 0 - 7.6-10.9 HG2 MET 83 - HA MET 383 far 0 100 0 - 7.9-10.6 HB2 CYS 69 - HA MET 83 far 0 99 0 - 9.0-10.6 HB2 CYS 69 - HA MET 383 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.8-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 8.5-10.8 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; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 6.1-8.7 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.1-9.5 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 9.7-11.3 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; 3.15 A): 2 out of 11 assignments used, quality = 1.00: QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 86 + HA LEU 84 OK 51 98 90 58 4.1-5.0 4.6/3017=22, 4.0/383=20...(6) QD LYS 80 - HA LEU 84 far 0 93 0 - 4.7-8.7 QE MET 83 - HA LEU 84 far 0 87 0 - 4.7-6.9 QE MET 83 - HA LEU 384 far 0 87 0 - 5.8-10.1 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 6.9-9.4 QD LYS 80 - HA LEU 384 far 0 93 0 - 7.8-11.5 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 8.4-10.7 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.6-3.6 812=70, 2.1/816=55...(13) HG LEU 87 + HA LEU 84 OK 97 97 100 99 2.4-2.7 2.1/3123=62, 2.1/3124=46...(17) HG LEU 86 - HA LEU 84 far 0 95 0 - 5.0-7.3 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.9-7.2 HG LEU 87 - HA LEU 384 far 0 97 0 - 7.4-10.1 HG LEU 86 - HA LEU 384 far 0 95 0 - 9.0-11.4 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.2-10.5 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 8 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.8-3.9 816=76, 2994/2.5=57...(17) QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 2.0-3.5 3123=76, 3117/2.5=55...(14) QD1 LEU 84 - HA LEU 384 far 0 100 0 - 7.1-10.9 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 7.6-9.6 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.3-9.5 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.6-9.6 Violated in 5 structures by 0.01 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 HA LYS 80 - QB LEU 84 far 0 65 0 - 4.9-6.2 HA LEU 62 - QB LEU 384 far 0 87 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 84 + QB LEU 84 OK 99 100 100 99 2.1-2.3 2.5=90, 2.1/2994=43...(15) HG LEU 87 + QB LEU 84 OK 43 97 50 88 3.7-4.1 2.1/3117=38, 2.1/3114=25...(19) HG LEU 86 - QB LEU 84 far 0 95 0 - 5.6-8.2 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 5.7-6.1 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.5-9.4 HG LEU 87 - QB LEU 384 far 0 97 0 - 8.9-11.3 HG LEU 86 - QB LEU 384 far 0 95 0 - 9.1-11.8 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 9.2-11.0 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 8 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.6 2.5=100 QD1 LEU 87 + QB LEU 84 OK 100 100 100 100 2.7-3.4 3117=85, 3123/2.5=45...(22) QD1 LEU 65 - QB LEU 384 far 0 93 0 - 6.3-7.3 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 8.1-11.4 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 8.4-8.8 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 112 + HA GLU 85 OK 21 71 100 30 4.2-4.7 3794/3032=19, ~3784=7, ~1041=7 QG GLU 90 - HA GLU 85 far 0 89 0 - 7.8-10.0 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.6-9.3 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.6-10.1 QB GLU 67 - HA GLU 385 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.2-3.4 1389=72, 1.8/326=70...(7) HB2 LEU 89 - HA GLU 85 far 0 99 0 - 5.0-5.7 Violated in 2 structures by 0.01 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLU 85 + HA GLU 85 OK 98 100 100 98 2.1-3.7 1390=79, 1.8/325=71...(5) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 8.3-10.2 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.9-10.9 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 2.1-2.5 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 7.7-9.4 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 5.9-8.2 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.5-8.6 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 10 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 3.3-3.8 3544=63, 2.5/3552=42...(16) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.7-6.7 QE MET 83 - HA LEU 86 far 0 98 0 - 7.8-8.8 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 8.7-11.9 QE MET 83 - HA LEU 386 far 0 98 0 - 9.1-14.2 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.4-9.5 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.4-13.1 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-3.7 2.1/827=74, 2.1/825=47...(16) HG2 ARG 103 + HA ARG 103 OK 37 38 100 98 2.3-4.0 1.8/3544=64, 4.2=49...(15) HG3 PRO 112 + HA LEU 86 OK 22 90 95 25 4.6-4.8 3813/3088=21, ~3754=4, ~383=2 HG LEU 87 - HA LEU 86 far 0 100 0 - 5.4-5.5 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.8-8.0 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.3-9.4 HG LEU 87 - HA LEU 386 far 0 100 0 - 9.0-11.8 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 9.3-12.7 Violated in 1 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 1.9-3.9 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 12 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-3.8 827=100, 2.1/825=42...(14) QD1 LEU 122 - HA ARG 103 poor 16 49 48 68 4.2-4.9 4007/3552=21...(10) QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.6-4.7 QD2 LEU 122 - HA ARG 103 far 0 47 0 - 4.9-5.7 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.7-6.0 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.9-6.3 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.6-7.9 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.1-8.4 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.0-12.8 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 9.2-13.8 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.7-10.0 Violated in 4 structures by 0.14 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.6-3.0 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; 2.76 A): 2 out of 7 assignments used, quality = 0.99: * HG LEU 86 + HB2 LEU 86 OK 98 100 100 98 2.4-3.0 3.0=78, 2.1/3055=54...(12) HG LEU 87 + HB2 LEU 86 OK 40 100 75 53 3.7-4.9 3100/3084=20...(6) HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 6.3-6.8 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 6.5-10.2 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.7-7.8 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 8.4-12.3 HB3 ARG 74 - HB2 LEU 86 far 0 99 0 - 9.7-12.1 Violated in 4 structures by 0.04 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.9-7.2 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.3-12.0 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 7.8-12.7 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 HB VAL 88 + HA LEU 87 OK 99 100 100 99 5.5-5.6 3160/3.5=77, 1092/377=56...(7) HB2 LEU 87 - HA LEU 387 far 18 100 18 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.7-3.7 2.1/847=75, 2.1/348=60...(12) HG LEU 86 - HA LEU 87 far 10 100 10 - 4.5-6.6 HG LEU 87 - HA LEU 387 far 0 100 0 - 6.5-9.6 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.9-7.1 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 7.1-8.5 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.9-9.5 QB ARG 48 - HA LEU 87 far 0 68 0 - 9.2-12.3 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.4-10.2 Violated in 20 structures by 0.19 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.82 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-3.6 3.9=94, 2.1/847=84...(12) QD2 LEU 89 - HA LEU 87 poor 20 100 20 - 4.3-6.6 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 6.6-8.3 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.6-8.5 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 8.3-10.1 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 3.2-4.1 3.9=100 QD2 LEU 87 - HA LEU 387 poor 13 100 25 51 4.9-6.5 192/121=43, 354/3.0=8 HG LEU 65 - HA LEU 387 far 0 76 0 - 9.4-11.9 Violated in 20 structures by 0.08 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 6.0-8.0 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): 1 out of 10 assignments used, quality = 1.00: HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 5.6-8.8 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 5.9-7.7 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 6.4-7.9 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 6.6-9.0 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 7.8-10.8 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.0-8.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 8.2-8.4 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 9.0-13.7 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-2.1 3.2=100 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 5.5-8.2 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 5.7-7.7 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.1-8.1 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 7.4-11.8 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 8.2-9.6 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 9.3-12.8 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 5 assignments used, quality = 1.00: QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.6 3.2=100 QD2 LEU 87 - HB2 LEU 387 poor 16 100 58 28 3.5-6.4 3113=8, 3127/3.0=7...(6) HG LEU 65 - HB2 LEU 387 far 0 76 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 3 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 OK 99 100 100 99 4.5-4.6 3107/2.9=58, 4.1/376=46...(14) HB2 LEU 87 - HA VAL 388 far 0 100 0 - 9.1-12.1 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 2.1-2.3 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 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. 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 - 8.5-13.9 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): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 GLU 85 + HA GLN 82 OK 27 80 88 39 2.0-5.2 3037/385=28, ~3042=9, 3037/2.9=7 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.1-8.6 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.7-10.0 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.9-3.7 2.1/365=82, 4.3=73...(11) QB LEU 84 + HA GLN 82 OK 39 54 100 72 4.4-5.3 4.0/385=46, 3014/3.6=29...(5) HB2 ARG 78 - HA GLN 82 far 3 43 8 - 5.0-7.7 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.5-7.0 QD LYS 80 - HA GLN 82 far 0 77 0 - 7.0-8.8 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.9-8.3 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 8.2-8.7 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 9.4-12.5 HB2 LEU 62 - HA GLN 382 far 0 60 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 89 + HA LEU 89 OK 99 100 100 99 2.3-3.5 2.1/365=71, 859=67...(9) QD2 LEU 93 + HA LEU 89 OK 28 87 68 48 4.2-5.4 1147/3.6=18, 3181/4.3=12...(7) QD1 LEU 89 - HA GLN 82 far 0 83 0 - 9.1-11.3 HG LEU 73 - HA GLN 82 far 0 54 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 9 assignments used, quality = 0.99: * QD2 LEU 89 + HA LEU 89 OK 99 100 100 99 2.0-4.0 856=72, 3184/3.0=56...(12) QD1 LEU 65 - HA LEU 389 far 0 90 0 - 5.3-7.7 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.4-5.9 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 6.1-6.2 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.8-8.1 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.9-10.6 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.4-9.9 QD1 LEU 65 - HA GLN 382 far 0 69 0 - 9.6-11.2 Violated in 6 structures by 0.21 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-2.4 3.0=100 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 7.4-8.0 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.7-10.0 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 8.9-9.5 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 2.3-3.0 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.1-6.8 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 7.9-8.4 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 9.4-10.0 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 2.1-3.1 3.2=100 QD2 LEU 93 - HB2 LEU 89 poor 17 87 25 77 5.0-5.7 3294/1175=28...(12) Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-2.6 3.2=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 6.2-6.7 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 7.0-9.3 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 90 - HA GLU 390 far 0 100 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.5 3.5=100 QG GLU 90 - HA GLU 390 far 0 100 0 - 8.5-11.8 QB GLU 85 - HA GLU 90 far 0 89 0 - 9.4-10.1 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.5-10.0 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 2 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 0 100 0 - 9.2-12.1 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 4 assignments used, quality = 1.00: QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLU 90 - QB GLU 390 far 0 100 0 - 5.9-8.6 QB GLU 85 - QB GLU 90 far 0 89 0 - 8.2-8.8 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.3-3.9 3.8=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 8.2-9.1 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 71 76 100 93 3.7-4.5 ~413=41, ~420=40...(7) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.8-7.2 HA ARG 46 - QB GLN 391 far 0 97 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.4 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 5.7-6.3 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 6.9-7.2 QB ARG 66 - QB GLN 391 far 0 76 0 - 7.3-8.1 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.7-9.8 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 1 assignment used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-2.4 3.0=100 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 4 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.4-2.4 3.0=100 HA PRO 112 + HB2 PHE 92 OK 89 95 100 94 4.2-4.6 3744/3185=46, 108/2.7=38...(10) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.9-6.0 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.0-6.3 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 7.3-7.8 HG LEU 118 - HA LEU 93 far 0 100 0 - 8.0-8.2 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.3 874=92, 2.1/881=82...(17) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 7.8-8.1 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.7-10.6 QB GLU 54 - HA LEU 393 far 0 81 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.1-3.8 877=100, 2.1/881=87...(20) HB3 LEU 96 + HA LEU 93 OK 89 92 100 96 4.3-4.9 3.2/3332=67, 3.2/3260=44...(10) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.4-6.8 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.0-7.2 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 8.6-8.8 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 1.9-3.8 881=100, 2.1/389=51...(20) QD1 LEU 89 - HA LEU 93 poor 20 87 30 76 4.0-5.3 2.1/764=18, 396/3.0=17...(11) Violated in 7 structures by 0.18 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.8-3.0 3.0=100 HA2 GLY 94 + HB2 LEU 93 OK 99 100 100 99 4.2-5.0 2.9/1176=60, 871/1.8=41...(15) 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 2.4-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-2.4 3.2=100 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.6-7.2 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 6.8-7.6 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 7.4-8.2 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 89 + HB2 LEU 93 OK 66 87 100 76 2.8-4.1 3251/1.8=26, 3263/3.0=21...(10) 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 395 far 0 99 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 5.1-5.3 QG GLN 105 - HA PRO 98 far 0 100 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 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 - 7.6-8.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.7-11.9 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 2 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 OK 30 97 100 30 4.2-4.2 ~3444=13, ~3445=13, ~465=8 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.8-7.1 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.3-9.9 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 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 20 structures by 0.20 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.42 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 - 5.6-5.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 6.0-6.0 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.9-7.2 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 7.1-7.4 HA GLU 99 - HB VAL 104 far 0 69 0 - 9.3-9.7 HA PRO 98 - HB VAL 104 far 0 74 0 - 9.6-9.9 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 - 5.1-6.9 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 6.1-6.6 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 7.2-7.4 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.8-9.3 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 8.2-9.0 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 9.8-10.1 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 3.9-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 6.2-6.7 Violated in 20 structures by 0.06 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 2.2-2.3 2.5=100 HG LEU 68 - HA PHE 50 far 0 84 0 - 4.7-6.6 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.7-6.9 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 8.5-18.6 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.6-8.7 QB GLU 54 - HA GLU 399 far 0 63 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.4-3.3 1411=100, 243/3.6=35...(8) HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.5-21.9 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 112 + HB2 GLU 113 OK 21 45 83 57 3.9-5.3 3771=25, 549/1268=23...(6) HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.4 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 5.5-18.3 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 86 87 100 100 3.6-4.4 3548=82, 1.8/3549=64...(15) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.4 3.2=94, 3.2/2732=39...(26) QD1 ILE 100 + HA ILE 100 OK 82 83 100 98 3.8-3.9 2732=57, 2.1/424=48...(17) QQG VAL 104 + HA ILE 100 OK 32 63 85 60 4.4-4.7 3.3/737=33, 3583/3.0=8...(10) HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.1-5.2 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.6-2.8 3482=93, 1.8/424=82...(19) HB3 LEU 122 + HA ILE 100 OK 86 99 100 87 3.6-4.7 3.2/4005=57...(8) Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.5-2.9 2734=87, 2.1/2732=73...(20) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 5 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 3.8-3.9 2732=68, 2.1/424=48...(17) QD1 LEU 122 + HA ILE 100 OK 84 97 100 87 1.9-2.2 4005=49, 4007/3551=19...(14) * QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.3-2.4 3.2=94, 3.2/2732=39...(26) QD2 LEU 122 + HA ILE 100 OK 70 96 95 77 4.0-4.6 2.1/4005=44...(12) QQG VAL 104 + HA ILE 100 OK 54 99 85 64 4.4-4.7 3.3/737=33, 3583/3.0=13...(10) 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 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 99 2.2-2.2 3.2=78, 2732/3.0=32...(19) HB3 LEU 96 + HB ILE 100 OK 77 83 100 93 2.6-2.7 3.2/3463=25, 3.2/3464=24...(23) QQG VAL 104 - HB ILE 100 far 0 63 0 - 4.5-5.0 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.5-2.7 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): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.2-2.2 3.2=78, 2732/3.0=38...(19) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HB ILE 100 OK 72 97 100 75 3.6-4.0 4005/3.0=33, 4013/3.0=20...(15) QQG VAL 104 - HB ILE 100 far 0 99 0 - 4.5-5.0 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-2.5 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-2.5 4089=62, 1.8/656=59...(27) QB GLU 99 - HA GLN 101 far 0 97 0 - 7.1-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.6-7.7 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 8.1-9.2 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 2.7-3.0 656=97, 1.8/4089=68...(26) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.4-7.4 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 8.9-10.2 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 2.5-2.5 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 = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 3.0-3.0 3.0=88, 3511/1.8=63...(19) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.8-7.5 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 6.5-14.6 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 9.5-10.9 HB2 PRO 58 - HB2 GLU 425 far 0 46 0 - 9.7-15.5 Violated in 20 structures by 0.14 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 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 + QB ALA 102 OK 26 85 100 30 3.0-3.2 2033/1795=19, 3.6/1794=8 HA PRO 98 - QB ALA 102 poor 19 60 100 32 3.5-3.9 3437/3.0=9, 3448=9...(7) 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; 2.95 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=93, 3.0/3544=38...(20) QB GLN 82 - HA LEU 86 far 0 69 0 - 6.4-7.5 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 7.8-9.4 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.7-11.9 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.8-12.3 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 8.9-9.4 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 9.0-20.2 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.5-11.4 Violated in 19 structures by 0.06 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.0-6.2 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.8-7.5 HB3 GLU 113 - HA LEU 86 far 0 69 0 - 7.8-10.1 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.8-9.0 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 9.9-10.4 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.9-10.8 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.5-3.2 3552=99, 2.5/3544=74...(15) HA LEU 73 - HA LEU 86 far 0 65 0 - 6.7-8.5 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 9.0-12.1 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 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.6-8.0 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.6-8.5 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 2.5-2.9 3.0=64, 4.2/443=21...(14) HB ILE 100 - HB2 ARG 103 far 0 87 0 - 5.2-6.5 HB2 LEU 122 - HB2 ARG 103 far 0 92 0 - 5.2-6.7 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 7.8-10.8 Violated in 19 structures by 0.18 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 2.3-3.2 3.4=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 6.7-7.0 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.3 2.6=100 QD1 LEU 122 - HA VAL 104 far 0 100 0 - 4.5-5.6 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.9-5.3 QD2 LEU 122 - HA VAL 104 far 0 100 0 - 5.5-6.4 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.4-2.4 3.0=100 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.2-7.5 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.0-8.0 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB VAL 104 + HB VAL 104 OK 100 100 - 100 * HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 2 out of 9 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 + HB VAL 104 OK 27 63 100 44 3.4-3.8 1609/3589=19, 726/728=14...(6) QD1 LEU 122 - HB VAL 104 far 15 100 15 - 3.9-4.9 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 5.8-6.5 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 6.5-7.0 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.0-8.2 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 8.2-8.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.4-8.5 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.0-9.3 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 2.3-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 5.6-6.2 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 7.7-8.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.3-8.8 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 = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.0-2.6 3.5=78, 3605/2.9=28...(13) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.2-5.9 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 2 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 51 78 100 66 3.4-3.6 4.5=32, 3606/2.1=19...(7) 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): 2 out of 3 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLN 101 + QB GLN 105 OK 25 68 80 46 3.8-4.5 1215/1216=17...(5) HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 3 out of 5 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 72 84 100 86 3.4-4.3 1.8/2332=36, 264/71=30...(7) QB GLN 107 + HA ARG 108 OK 40 61 93 71 3.9-5.1 468=27, 3616/3.8=22...(10) HG3 GLU 114 - HA ARG 108 far 0 30 0 - 7.3-8.3 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.3 3.5=100 QG GLN 107 - HA ARG 108 far 3 61 5 - 4.1-6.3 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 78 96 100 82 3.9-5.1 3.8/3616=33, 525/3.4=20...(11) HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.2-10.8 HA LEU 122 - QB GLN 107 far 0 89 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.9-7.4 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.7-9.5 HG LEU 93 - HA PRO 109 far 0 99 0 - 8.2-8.6 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 98 99 100 99 2.1-2.6 3856=65, 3857/553=44...(12) HG2 PRO 109 + HA PRO 109 OK 96 100 100 96 3.9-3.9 3.8=89, 1254/560=26...(6) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.8-7.5 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.7-9.7 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 9 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 74 99 100 75 1.9-2.0 3856/2.3=21, 4.0/3704=18...(13) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 6.7-7.2 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 7.3-7.5 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 7.4-18.3 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 8.5-9.4 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 8.6-16.7 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.9-9.4 QB GLN 59 - HB3 PRO 426 far 0 97 0 - 8.9-19.1 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 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 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 - 7.0-7.1 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.9-6.2 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 7 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.3-5.6 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.4-5.8 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.6-6.2 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 8.1-9.0 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 9.0-9.2 QB GLN 59 - HA PRO 412 far 0 96 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.2-7.0 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 6.2-7.0 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.8-6.9 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 7.7-8.9 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.7-10.0 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 9.5-9.6 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 * HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 9.9-10.6 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 8 assignments used, quality = 1.00: HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 5.7-7.6 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.6-8.0 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 6.7-6.8 QB GLN 82 - HA ARG 366 far 0 44 0 - 8.6-9.6 HG LEU 93 - HA GLU 113 far 0 83 0 - 9.0-10.9 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 9.2-13.5 QB GLN 82 - HA GLU 113 far 0 87 0 - 9.7-10.9 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 2.9-3.0 1431=100, 1.8/1429=63...(13) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 7.1-7.2 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 7.5-9.2 HB2 MET 83 - HA ARG 366 far 0 57 0 - 7.7-9.6 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 7.7-8.8 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-3.7 1429=100, 1.8/1431=82...(17) HG3 GLN 59 + HA GLU 413 OK 27 90 38 81 4.6-7.3 3.5/843=38, 2205/1623=34...(5) HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.8-8.8 QG GLN 82 - HA ARG 366 far 0 41 0 - 8.2-9.7 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.8-9.8 QG GLN 82 - HA GLU 113 far 0 83 0 - 8.9-11.2 Violated in 2 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.7 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.5-6.5 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 5.7-7.6 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.8-6.6 HA LEU 62 - HB2 GLU 381 far 0 53 0 - 8.6-12.0 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 8.7-16.1 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 9.0-10.8 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 9.0-10.4 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 9.1-12.2 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 9.2-13.5 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 * HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 7 assignments used, quality = 0.99: HG3 GLU 113 + HB2 GLU 113 OK 97 100 100 97 2.2-2.6 3851=86, 1431/3.0=36...(7) * HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 97 2.2-2.6 3.0=83, 2907/3.0=35...(9) HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.3-7.6 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.8-14.4 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 8.6-14.7 HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 9.8-12.0 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 poor 12 49 65 38 3.1-6.9 1056/4.5=27, 3.5/304=11, ~308=5 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 5.8-9.8 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 7.3-9.7 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.1-14.4 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 11 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 3.6-3.6 1446=80, 1.8/504=67...(10) QG GLU 54 - HA TYR 52 far 0 67 0 - 6.3-7.0 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.9-7.7 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.0-7.8 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.5-9.0 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.7-9.2 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 8.7-10.1 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.8-9.5 HB VAL 119 - HA TYR 352 far 0 69 0 - 9.0-9.8 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 9.1-9.7 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 9.2-12.4 Violated in 20 structures by 0.39 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 2.3-2.5 2.5=100 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.7-7.0 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.9-7.0 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 7.4-9.4 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 7.7-9.2 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.9-8.0 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.3-9.0 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.1-9.8 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.3-9.6 QB GLN 59 - HA GLU 414 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.9-3.4 1444=91, 1.8/502=74...(9) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 6.9-9.5 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.3-8.1 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 8.5-9.0 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 9.6-11.5 Violated in 13 structures by 0.02 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.0-5.8 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.1-6.7 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 7.7-11.1 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.6-8.8 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 9.7-10.2 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 2.2-2.3 2.5=100 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.6-10.3 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.7-9.2 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 90 95 100 94 3.8-3.9 982/2.9=47, 515=37...(15) HG LEU 62 - HA ALA 416 far 0 88 0 - 5.1-6.7 HG LEU 62 - HA ALA 415 far 0 96 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.90 A): 3 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 OK 88 96 100 92 3.8-3.9 2.9/982=41, 514=39...(15) HA LEU 89 + QB ALA 115 OK 48 100 93 52 4.2-4.4 4.1/1680=29...(5) HA GLN 59 - QB ALA 415 far 0 85 0 - 7.2-7.8 QA GLY 106 - QB ALA 115 far 0 92 0 - 8.2-8.5 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; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.3-6.6 HA LEU 65 - QB ALA 416 far 0 99 0 - 10.0-10.5 HA GLN 82 - QB ALA 116 far 0 63 0 - 10.0-11.1 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 2 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.58 A): 2 out of 4 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 26 49 100 52 2.4-2.7 389/3.0=29, 2225=16...(6) HA GLU 67 - QB ALA 63 far 0 31 0 - 7.0-7.4 HA THR 56 - QB ALA 63 far 0 57 0 - 8.1-8.6 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 3 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.7-6.9 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 9.5-9.8 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 1 assignment used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.6-3.6 2.1/887=83, 888=68...(9) HG LEU 122 + HA LEU 118 OK 83 100 100 83 4.0-4.5 4004=47, 4017/3.0=41...(4) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.3-7.3 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.9-12.7 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + HA LEU 118 OK 98 100 100 98 3.9-4.0 2.1/887=68, 886=57...(12) * QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.2-2.3 887=89, 2.1/886=47...(13) QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.8-10.1 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.00 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 887=100, 2.1/886=47...(13) QD1 LEU 118 + HA LEU 118 OK 87 89 100 98 3.9-4.0 2.1/887=68, 886=50...(12) QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.4-5.9 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.8-10.1 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.0-7.3 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; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-2.4 3.0=100 HG LEU 122 + HB2 LEU 118 OK 88 100 100 88 3.9-4.6 4017/1.8=71, 4004/3.0=51 HB3 ARG 103 + HB2 LEU 118 OK 22 87 95 27 5.0-5.4 4.7/3907=17, 540/1.8=8 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 9.3-9.6 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 9.4-13.9 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-2.3 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 3.2-3.2 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.5-7.8 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 3.2-3.2 3.2=100 * QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.3-2.3 3.2=100 QG2 ILE 100 - HB2 LEU 118 lone 11 92 100 12 3.7-4.2 1313/1310=7, 1676/3907=3 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.5-7.8 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.3 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.3-6.5 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 8.0-8.5 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 8.3-8.7 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): 3 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 89 100 100 89 3.8-4.7 4017=63, 4004/3.0=49...(4) HB3 ARG 103 + HB3 LEU 118 OK 23 87 95 27 4.6-5.7 4.7/3909=16, 534/1.8=8 HB2 ARG 74 -?HB3 LEU 73 far 7 48 15 - 5.3-6.4 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.4 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.4-2.5 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.7-8.7 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-2.5 3.2=100 * QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.3-2.4 3.2=100 QD2 LEU 86 -?HB3 LEU 73 poor 7 32 23 - 3.6-7.0 QG2 ILE 100 - HB3 LEU 118 far 2 92 3 - 4.8-5.3 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.7-8.7 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.4-3.0 3.0=100 QG GLU 54 - HA VAL 419 far 0 99 0 - 5.7-8.2 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.2-6.7 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 6.3-7.5 QB GLN 107 - HA VAL 119 far 0 60 0 - 7.6-9.1 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 2.3-3.2 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 2.3-2.4 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 2.4-3.0 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; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.7-2.7 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.7-2.7 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 6.0-11.9 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; 2.42 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 2 68 3 - 4.5-10.9 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.9-7.5 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 5.8-8.3 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 3.1-3.5 2.1/934=74, 2.1/933=57...(19) HB3 GLU 125 - HA LEU 122 far 17 100 18 - 3.3-9.6 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 6.3-7.4 HG LEU 118 - HA LEU 122 far 0 100 0 - 9.2-9.9 Violated in 18 structures by 0.14 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-2.4 934=100, 2.1/563=51...(20) QD1 LEU 122 + HA LEU 122 OK 100 100 100 100 3.7-3.9 2.1/934=62, 933=56...(20) QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.6-6.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-2.4 934=100, 2.1/563=51...(20) QD1 LEU 122 + HA LEU 122 OK 100 100 100 100 3.7-3.9 2.1/934=62, 933=56...(20) QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.6-6.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 123 + HB2 LEU 122 OK 85 90 100 94 3.9-4.7 2.9/1884=42, 893/1.8=35...(13) Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 ARG 103 - HB2 LEU 122 far 0 87 0 - 5.9-7.0 HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 6.2-10.6 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 7.6-8.7 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.5 3.2=94, 2.1/4012=67...(20) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.2-3.2 4012=96, 2.1/4014=64...(20) QD1 ILE 100 + HB2 LEU 122 OK 80 97 100 83 3.1-3.7 2.1/3998=30, 2722/1.8=30...(13) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.5 3.2=94, 2.1/4012=67...(20) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.2-3.2 4012=96, 2.1/4014=64...(20) QD1 ILE 100 + HB2 LEU 122 OK 79 96 100 83 3.1-3.7 2.1/3998=30, 2722/1.8=30...(13) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 6.3-7.1 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; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.3 3.4=97, 2.1/1247=42...(8) Violated in 2 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 3.4-4.4 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 0 76 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 * HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 9.7-13.3 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 2.0-2.9 3.4=100 * QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.3 3.4=100 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 8.6-10.8 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 poor 6 99 30 20 4.1-5.8 ~1451=9, ~1453=5...(4) QG GLU 99 - HA PRO 126 far 3 68 5 - 4.0-15.9 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.0-17.8 QB GLN 107 - HA PRO 126 far 0 95 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 4.1-4.1 3.6=100 QA GLY 128 - HA PRO 126 poor 17 90 50 38 5.0-6.9 ~3152=38 HD3 PRO 58 - HA PRO 426 far 0 99 0 - 6.9-15.1 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 9.6-18.4 HA GLU 54 - HA PRO 426 far 0 98 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA3 GLY 57 - HB2 PRO 426 far 0 93 0 - 9.5-19.0 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 4 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 - 4.3-4.6 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.3-7.8 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 5.5-18.3 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 112 + HB VAL 88 OK 78 80 100 97 4.0-4.6 ~3777=40, ~3789=35...(11) QA GLY 128 - HB2 PRO 126 far 14 90 15 - 3.7-7.3 HA ARG 66 - HB VAL 388 far 7 68 10 - 5.2-5.9 HA GLU 81 - HB VAL 88 far 0 88 0 - 7.1-9.0 HA GLU 113 - HB VAL 88 far 0 64 0 - 8.2-8.5 HA ARG 48 - HB VAL 388 far 0 86 0 - 9.4-9.9 HD3 PRO 58 - HB2 PRO 426 far 0 99 0 - 9.4-17.4 Violated in 4 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 419 OK 61 98 68 92 2.6-4.7 2.3/2139=28, 2.3/2133=25...(17) QG GLU 54 - QG1 VAL 419 poor 12 99 35 34 2.9-6.0 1755/2.1=15...(5) HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 4.5-7.0 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 7.3-8.8 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.2-11.4 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 9.3-11.8 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 4 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 poor 12 99 23 54 3.9-6.1 631/3.2=18, ~4039=13...(7) HG2 ARG 103 - QG2 ILE 100 far 4 87 5 - 4.0-5.7 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 123 + HG12 ILE 100 OK 36 99 48 76 3.5-6.0 631/2.1=31, ~4039=28...(7) HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.0-6.8 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 ARG 123 - HG13 ILE 100 far 7 99 8 - 4.7-6.6 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.8-6.8 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.2-2.2 3.2=92, 3.0/2732=43...(20) HG2 ARG 123 + QD1 ILE 100 OK 88 99 100 89 2.4-3.9 2.5/4039=52, 2.5/2729=43...(10) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 6.2-7.4 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.5-9.1 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.5-2.6 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 7.4-8.5 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.5-8.1 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 CYS 49 - HA HIS 51 poor 14 98 65 21 6.4-7.2 257/6.6=21 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 2.7-3.0 434=97, 4089/1.8=68...(26) HA GLN 101 - QG GLN 105 far 12 71 18 - 3.7-5.8 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 * HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.0-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.0-8.1 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 6.9-9.3 Violated in 2 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 = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.2-2.7 3.2=82, 3.0/2763=36...(10) HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.6-7.9 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 6.8-9.6 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.3 3.2=96, 2.9/1121=48...(11) Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.5-2.6 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 2 80 3 - 4.3-8.0 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.3-2.3 2.6=100 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.2-5.6 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.3-6.4 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 6.7-7.0 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.3-7.6 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.5-7.8 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 8.3-9.1 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.3-10.2 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 3.0-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 85 95 100 89 3.4-3.6 108/2.7=38, 385/1.8=36...(8) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.6-5.8 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.8-5.8 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 7.6-8.5 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 8.0-9.4 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.0-9.2 HA PHE 92 - HB3 PHE 347 far 0 67 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-2.9 3.9=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.6 3.9=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-2.9 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 7.4-9.7 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 6 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.4-2.9 3.0=100 ?HB3 LEU 73 - HA MET 83 poor 11 40 28 - 4.2-6.0 HB3 LEU 87 - HA MET 83 far 0 60 0 - 6.7-7.7 HB3 MET 83 - HA MET 383 far 0 100 0 - 7.4-9.7 HB3 LEU 87 - HA MET 383 far 0 60 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 3.1-3.2 111=81, 110/2.1=70...(15) HA GLU 53 - QG2 THR 56 far 2 83 3 - 4.1-4.7 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.4-5.4 Violated in 20 structures by 0.32 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 5 assignments used, quality = 1.00: HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.6 285=100, 741/2.5=78...(18) HA LEU 84 - HE2 LYS 80 far 11 65 18 - 4.4-10.6 HA LYS 80 - HE2 LYS 380 far 0 100 0 - 6.7-9.4 HA ARG 66 - HE2 LYS 380 far 0 97 0 - 7.5-13.4 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.86 A): 1 out of 6 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 6 85 8 - 4.8-8.5 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 5.4-12.1 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-4.2 1.8/283=74, 4.2=72...(11) HG3 LYS 80 - HA LYS 380 far 0 100 0 - 7.6-10.8 Violated in 11 structures by 0.22 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-4.7 1.8/285=82, 2.5/741=80...(15) HE3 LYS 80 - HA LYS 380 far 5 100 5 - 5.4-10.7 Violated in 0 structures by 0.00 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-4.2 4.2=100 HA LEU 84 - HG3 LYS 80 poor 13 65 20 - 4.9-9.0 HA ARG 66 - HG3 LYS 380 far 0 97 0 - 5.8-10.1 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.3-3.8 4.2=100 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 6.3-10.5 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.4-9.2 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 7.8-11.1 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 5 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 80 - HB3 LYS 380 far 5 100 5 - 5.4-12.1 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 6.6-8.0 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 7.4-10.8 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.9-8.6 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 6.7-10.6 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-4.0 4.5=88, 3.0/289=82...(18) HA LEU 84 - QD LYS 80 poor 15 65 23 - 4.7-8.7 HA LYS 80 - QD LYS 380 far 13 100 13 - 5.1-8.1 HA ARG 66 - QD LYS 380 far 0 97 0 - 6.8-11.0 HA LEU 84 - QD LYS 380 far 0 65 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-4.7 731=100, 285/1.8=93...(15) HA LEU 84 - HE3 LYS 80 far 11 65 18 - 5.7-10.3 HA LYS 80 - HE3 LYS 380 far 5 100 5 - 5.4-10.7 HA LEU 84 - HE3 LYS 380 far 0 65 0 - 8.0-14.4 HA ARG 66 - HE3 LYS 380 far 0 97 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-2.7 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-3.7 3.7=75, 2.1/779=61...(18) QB ALA 115 - HA LEU 362 far 0 71 0 - 7.7-8.4 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 4 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 3.0-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 42 65 100 65 2.7-3.3 3.4/1958=33, 3.8/759=31...(4) QB LEU 84 - HA LEU 362 far 0 83 0 - 6.8-7.8 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 5 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-3.7 758=77, 2.1/749=64...(22) QG ARG 48 + HA LEU 45 OK 58 100 90 64 3.6-5.1 747/1958=36, 4.6/759=30...(4) QG ARG 66 - HA LEU 62 far 4 54 8 - 4.6-6.0 QB ALA 95 - HA LEU 362 far 0 82 0 - 6.0-7.0 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.4-3.9 4.0=82, 2.1/764=66...(18) QD1 LEU 89 - HA LEU 362 far 0 82 0 - 8.1-9.7 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 8.4-10.9 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 9.6-13.6 Violated in 15 structures by 0.05 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.0-4.1 764=75, 2.1/749=48...(19) QD1 LEU 65 + HA LEU 62 OK 46 54 100 85 1.9-3.6 2368=26, 2361/779=23...(17) QD1 LEU 84 - HA LEU 362 far 0 78 0 - 7.2-10.1 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 7.2-7.9 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 7.5-10.1 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 8.9-9.3 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.3-10.8 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 3.0-3.0 3.0=100 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 2.4-2.7 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 4 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.7-3.7 4.3=81, 749/2.1=75...(22) HA LYS 80 - QG ARG 374 far 0 32 0 - 7.5-10.9 HA LYS 80 - QG ARG 74 far 0 32 0 - 8.2-10.7 HA LEU 84 - QG ARG 374 far 0 60 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.4-3.9 749=95, 764/2.1=65...(18) HA LEU 93 + QD1 LEU 89 OK 39 56 90 78 4.0-5.3 764/2.1=22, ~1175=19...(11) HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.8-7.7 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.0-7.7 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 8.1-9.7 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 9.1-9.7 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 9.6-13.6 Violated in 6 structures by 0.01 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; 2.90 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.0-4.1 750=54, 749/2.1=40...(19) HA LEU 93 + QD2 LEU 89 OK 33 94 68 53 3.9-6.7 761/2.1=12, 3.0/1953=11...(10) HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.0-9.2 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.1-9.3 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 7.5-10.1 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.6-9.6 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 9.5-14.8 Violated in 5 structures by 0.23 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 5 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.8-6.6 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 5.8-6.7 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.4-8.4 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-2.4 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 5 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.5-3.7 3.7=100 HA GLU 113 + HG LEU 362 OK 85 89 98 99 4.0-5.8 3837/2.1=63, 8156/2.1=52...(11) HD3 PRO 112 - HG LEU 362 far 0 71 0 - 6.6-8.8 HA ARG 66 - HG LEU 62 far 0 85 0 - 7.6-9.1 HA LEU 93 - HG LEU 362 far 0 60 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-3.7 779/2.1=79, 4.0=74...(19) HA GLU 113 + QD1 LEU 362 OK 79 89 90 99 3.1-5.4 3837=57, 3842/8301=48...(19) HD3 PRO 112 + QD1 LEU 362 OK 34 71 48 100 4.8-5.4 3.0/8265=45, 3.0/3791=44...(21) HA ARG 66 - QD1 LEU 62 far 2 85 3 - 5.0-7.0 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 6.6-7.4 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 7.4-9.1 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.8-10.3 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 9.4-10.6 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 8 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.9 147=53, 3.0/888=41...(26) HA GLU 113 - QD2 LEU 362 poor 18 89 20 - 4.4-5.7 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.1-7.0 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.4-7.8 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 6.0-7.1 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 7.9-10.4 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 8.5-9.7 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.2-3.1 3.2=100 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 5.9-8.2 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 6.7-8.3 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.0-8.7 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 8.7-11.2 HG3 ARG 123 - QD2 LEU 362 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.4-2.7 4.3=100 HA LEU 89 - HG LEU 365 far 0 87 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 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; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.8 167=100, 793/2.1=80...(17) HA LEU 89 - QD1 LEU 365 far 4 87 5 - 5.3-7.7 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.3-9.1 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 9.4-11.5 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 4 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.4-3.8 168=87, 8287/2.1=64...(16) HA LEU 89 - QD2 LEU 365 far 7 87 8 - 4.9-6.4 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.4-9.9 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 9.2-11.4 Violated in 3 structures by 0.06 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 43 + HB3 LEU 68 OK 57 83 75 91 4.6-6.1 1582/3.2=54, ~2504=47...(5) HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.9-10.3 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG LEU 68 + HG LEU 68 OK 100 100 - 100 * QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.9-3.6 194=100, 196/2.1=82...(12) HA2 GLY 39 + QG PRO 38 OK 93 99 100 94 4.6-5.0 1504/1526=39, ~640=35...(9) HA ALA 43 + QG PRO 38 OK 50 81 78 79 4.6-5.5 2.1/1528=67, 32/1526=23...(4) HA ALA 43 - HG LEU 68 far 0 83 0 - 5.6-6.8 HA ALA 42 - QG PRO 38 far 0 97 0 - 5.6-6.4 HA LEU 68 - QG PRO 38 far 0 99 0 - 6.9-8.4 HA ALA 42 - HG LEU 68 far 0 99 0 - 9.5-11.3 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): 2 out of 5 assignments used, quality = 1.00: HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 1.9-3.8 195=100, 196/2.1=89...(12) HA ALA 43 + QD1 LEU 68 OK 74 83 98 91 2.8-5.5 1582/2.1=55, ~2504=52...(6) HA ALA 42 - QD1 LEU 68 far 0 99 0 - 6.3-8.7 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 9.3-12.5 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 9.6-11.2 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): 2 out of 4 assignments used, quality = 0.99: HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.9-2.4 196=73, 195/2.1=43...(14) HA ALA 43 + QD2 LEU 68 OK 30 83 45 79 3.6-5.9 2.1/2504=49, 1582=26...(7) HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.3-9.4 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.8-12.2 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; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.6-3.6 816/2.1=60, 2.5/321=58...(12) HA LYS 80 - HG LEU 84 poor 18 65 43 66 4.5-6.5 2861/2.1=30, 387/3022=21...(5) HA LEU 62 - HG LEU 384 far 0 87 0 - 9.3-10.6 Violated in 8 structures by 0.03 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 5 assignments used, quality = 0.98: HA LEU 84 + QD1 LEU 84 OK 98 100 100 98 1.8-3.9 2.5/2994=52, 3.8=45...(17) * HA LYS 80 + QD1 LEU 84 OK 31 65 55 86 3.2-5.3 1639/1636=38...(12) HA LYS 80 - QD1 LEU 384 far 0 65 0 - 6.7-10.8 HA LEU 84 - QD1 LEU 384 far 0 100 0 - 7.1-10.9 HA LEU 62 - QD1 LEU 384 far 0 87 0 - 7.2-10.1 Violated in 8 structures by 0.30 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; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-3.9 4.0=98, 827/2.1=93...(16) HA GLU 76 - QD1 LEU 86 far 0 100 0 - 9.0-12.9 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 9.3-11.2 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; 2.88 A): 1 out of 6 assignments used, quality = 0.98: HA LEU 86 + QD2 LEU 86 OK 98 100 100 98 2.0-3.8 339=69, 825/2.1=35...(14) HA LEU 118 - QD2 LEU 122 far 8 78 10 - 4.1-4.9 HA ARG 103 - QD2 LEU 122 far 0 75 0 - 4.9-5.7 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 8.8-11.1 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 9.5-10.2 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.6-12.1 Violated in 6 structures by 0.20 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.7-3.7 827/2.1=84, 337=63...(16) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.3-4.0 3544/1.8=75, 443/3.0=66...(15) HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 5.4-7.0 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.5-9.4 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 7.5-9.9 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-2.4 3.0=100 HA LEU 87 - HB3 LEU 387 far 5 100 5 - 5.6-7.7 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 9 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.2-7.7 QD1 LEU 87 - HB3 LEU 387 far 0 100 0 - 5.6-7.1 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 6.3-8.5 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 6.5-10.6 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 9.2-10.7 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-2.4 3.0=100 QB GLN 91 - HA LEU 87 poor 20 100 20 - 5.4-5.9 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 5.6-7.7 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.0-8.9 QB GLN 91 - HA LEU 387 far 0 100 0 - 9.7-11.9 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 3.7-3.7 4.2=100 HA LEU 87 - HG LEU 387 far 0 100 0 - 6.5-9.6 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 3.5-3.6 3.9=100 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 3.2-4.1 347/2.1=55, 3.9=53...(12) HA LEU 87 - QD2 LEU 387 far 0 100 0 - 4.9-6.5 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 9.7-10.5 Violated in 20 structures by 0.91 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 4 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 8.6-9.1 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.2=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.9-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 9 87 10 - 4.9-5.8 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): 2 out of 8 assignments used, quality = 0.99: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 2.0-4.0 365=71, 3.0/3184=45...(12) HA ALA 115 + QD2 LEU 89 OK 38 100 50 75 4.2-6.6 2.1/1680=40, 3.0/1287=27...(8) HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.9-9.0 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 7.9-11.2 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 8.3-11.4 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.9-10.6 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.1-9.6 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 9.9-12.1 Violated in 6 structures by 0.30 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 * QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 99 100 100 99 2.3-3.5 364=78, 365/2.1=77...(10) HA ALA 115 + QD1 LEU 89 OK 28 100 33 85 4.4-6.5 ~1680=47, ~1287=30...(8) HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.2-8.8 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 8.3-9.4 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.8-9.3 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 8.9-11.2 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 9.1-11.3 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.9-3.7 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.4-7.8 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.0-10.1 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 9 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.8-8.0 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 7.1-7.6 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 7.2-8.5 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.2-8.3 HB3 LEU 62 - HA GLN 382 far 0 64 0 - 8.2-9.5 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 9.4-10.9 HB3 LEU 65 - HA GLN 382 far 0 69 0 - 9.8-10.9 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; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-2.8 3.0=100 HA2 GLY 94 + HB3 LEU 93 OK 96 100 100 97 3.8-4.3 2.9/1178=50, ~1176=35...(15) Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG LEU 93 + HG LEU 93 OK 100 100 - 100 * QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.3 389=100, 881/2.1=85...(17) HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.5-6.5 HA LEU 84 - QG PRO 375 far 0 92 0 - 5.8-8.4 HA LEU 84 - QG PRO 75 far 0 92 0 - 8.5-11.0 HA LEU 62 - HG LEU 393 far 0 60 0 - 9.7-12.2 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 2 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-2.8 3.0=100 HG LEU 62 - HA LEU 393 far 0 73 0 - 8.0-9.7 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 2.1-3.8 4.0=95, 881/2.1=86...(20) HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.6-5.9 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.8 391=81, 389/2.1=50...(20) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 5.3-5.7 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 8.4-10.9 Violated in 7 structures by 0.19 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.9-4.0 887/2.1=88, 4.1=69...(13) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.7-6.0 Violated in 20 structures by 0.32 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.76 A): 1 out of 2 assignments used, quality = 0.93: * HA LEU 118 + QD2 LEU 118 OK 93 100 100 93 2.2-2.3 530=42, 886/2.1=39...(12) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.6-3.6 887/2.1=94, 4.3=79...(9) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.4-2.5 3.2=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 2 out of 2 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 OK 77 90 95 90 4.2-5.0 2.9/1881=36, 566/1.8=30...(13) Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 3.1-3.5 563=100, 934/2.1=95...(19) HA ARG 123 - HG LEU 122 far 0 90 0 - 5.8-6.7 HA GLN 107 - HG LEU 122 far 0 89 0 - 9.8-11.5 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; 3.79 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 - 7.8-8.9 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 2.4-2.5 3.0=100 HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 9.3-10.6 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 9.9-10.5 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 2.4-2.5 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; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.3 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 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 7.0-8.1 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.2 3.2=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 2.1-2.4 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 2 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 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 1.9-3.9 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 1.9-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-2.5 3.0=100 QG2 ILE 100 + HA LEU 96 OK 81 83 100 98 4.1-4.5 3465/931=59, 1609/4.1=53...(14) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.4-8.4 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.9-9.4 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.3-9.8 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 2.7-3.2 4.3=100 QB ALA 61 - HA LEU 396 far 2 85 3 - 5.3-6.6 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.3-10.5 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; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.7-3.2 4.3=100 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.0-8.9 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 8.6-10.0 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 1.9-3.9 4.1=100 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.7-8.3 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.0-7.4 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.1-2.3 3312=66, 3.0/1189=44...(22) HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 5.7-6.6 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.4-9.3 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.2-9.5 Violated in 1 structures by 0.02 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.7-3.9 934/2.1=83, 563/2.1=73...(20) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 5.5-6.0 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 7.9-9.4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 9.4-10.6 Violated in 20 structures by 0.34 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 122 + QD2 LEU 122 OK 99 100 100 99 1.9-2.4 563/2.1=48, 565=45...(20) HB2 SER 111 - QD2 LEU 86 far 4 78 5 - 4.1-8.4 HA ARG 123 - QD2 LEU 122 far 0 90 0 - 5.6-6.0 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 6.5-9.0 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 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 - 5.4-5.4 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.8-6.0 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA2 GLY 357 far 0 93 0 - 7.4-15.7 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 - 5.6-6.2 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 * HA TYR 52 + HA PRO 58 OK 95 97 100 98 5.1-5.7 41/42=88, 2068/46=75 HA LEU 96 - HA PRO 358 lone 1 71 95 1 5.4-7.0 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 54 + HA PRO 58 OK 78 90 100 86 4.8-5.4 2183/46=61, 2184/42=42...(5) HD2 PRO 97 - HA PRO 358 far 0 100 0 - 6.3-7.9 QA GLY 128 - HA PRO 358 far 0 76 0 - 7.2-19.3 HA GLU 113 - HA PRO 358 far 0 89 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 5.7-6.2 QA GLY 128 - HG3 PRO 358 far 0 76 0 - 5.9-16.4 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 6.7-8.6 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.4 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 7.7-8.8 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 8.2-22.9 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 7.3-8.8 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.5-9.5 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.7 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 4.0-4.0 3.8=100 HA GLU 125 - HG3 PRO 358 far 0 81 0 - 8.5-13.5 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 2.3-2.3 2.3=100 HB VAL 119 - HD2 PRO 358 far 10 98 10 - 4.9-7.3 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.4-7.8 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 9.5-11.4 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 2.7-2.7 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 5 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 - 6.1-7.9 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 8.9-11.9 HA GLN 71 - HA PRO 75 far 0 81 0 - 9.1-9.6 HB3 SER 79 - HA PRO 375 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 74 + HA PRO 75 OK 39 89 45 97 5.1-7.2 3.3/2693=90, 2653/4.9=54...(4) HD3 ARG 70 - HA PRO 75 far 0 93 0 - 7.6-9.3 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 8.7-10.9 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; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 8.9-11.9 Violated in 20 structures by 0.35 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 6.3-9.0 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 7 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 46 99 48 99 4.5-5.9 2.5/2688=57, 2.5/2678=38...(16) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.4-5.9 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 6.9-10.5 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.1-9.8 HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 8.2-11.5 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 ARG 108 + HA PRO 109 OK 30 92 63 53 5.2-6.2 3668/3.6=29, 3669/3.6=23 HG LEU 89 - HA PRO 109 far 0 89 0 - 6.3-8.4 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.7-10.0 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 6 assignments used, quality = 1.00: HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 94 99 100 96 4.7-4.8 567/3804=45, 3.5/3803=40...(11) HA LEU 62 - HA PRO 412 far 0 71 0 - 7.0-7.7 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.6-7.7 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.8-10.8 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.29 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 GLU 113 - HA PRO 112 far 0 97 0 - 5.6-6.5 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 6.1-7.1 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 6.2-6.4 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.3-8.1 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.8-10.4 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.4-10.8 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.6-9.8 Violated in 20 structures by 0.01 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): 2 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 OK 24 71 73 46 4.2-4.9 3043/4.3=15, 3784/2.3=14...(7) QB GLU 114 - HB3 PRO 112 far 0 90 0 - 7.1-7.4 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.3-7.7 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 9.0-10.0 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 SER 111 + HB3 PRO 112 OK 30 93 33 100 5.3-6.9 3733/3.0=54, ~3734=37...(17) HA PHE 92 - HB3 PRO 112 far 0 95 0 - 6.0-6.3 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 7.7-8.4 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 8.0-8.2 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 SER 111 + HG2 PRO 112 OK 93 93 100 100 3.7-5.6 3733/2.3=67, ~3734=48...(15) HA GLN 82 - HG2 PRO 112 far 0 65 0 - 5.9-7.2 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.7-8.5 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 8.9-9.1 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 412 far 0 63 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=98, 3744/3776=60...(7) HB3 SER 111 + HG3 PRO 112 OK 63 93 68 100 4.7-6.2 3733/2.3=59, ~3734=42...(14) HA GLN 82 - HG3 PRO 112 far 0 65 0 - 5.8-6.9 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.2-8.4 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 8.6-9.4 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 9.6-9.9 Violated in 8 structures by 0.05 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.2-10.2 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 6.8-17.5 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.97 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 17 98 18 - 4.8-6.1 QB GLU 99 - HA PRO 126 far 0 78 0 - 5.6-17.1 HB3 PRO 58 - HA PRO 426 far 0 99 0 - 9.1-17.2 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 3.9-16.4 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.8-6.4 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 5.6-6.8 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 7.5-18.7 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 5 90 5 - 4.1-7.7 HD3 PRO 58 - QG PRO 426 far 0 99 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 * HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.4-4.8 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 4.5-6.4 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.6-9.5 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 9.2-9.4 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.7-10.3 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.4-6.5 QA GLY 128 - HA PRO 98 far 0 100 0 - 9.6-22.3 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.66: * HG3 PRO 98 + HA PRO 98 OK 66 100 100 66 4.0-4.0 3.8=62, 3403/3434=11 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 7.0-7.5 Violated in 20 structures by 0.74 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 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 - 7.6-8.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.7-11.9 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 * HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 * HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 * HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 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 4 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 5.3-6.3 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.9-5.9 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 8.5-9.3 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 3 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.4 3.8=100 HA GLU 54 - HA PRO 397 far 0 95 0 - 8.2-9.6 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 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.12 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): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 85 97 100 88 5.5-6.3 3.4/1190=74, 3391/2.3=32...(4) HG3 GLN 101 - HA PRO 97 lone 8 87 100 10 6.4-6.8 3345/4.9=9 HB2 GLN 101 - HA PRO 97 lone 8 78 100 10 4.4-4.5 3345/4.9=9 QB GLU 54 - HA PRO 397 far 0 89 0 - 7.1-8.2 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 4 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 4.6-4.6 2.3/3447=100...(7) HB3 PRO 58 - HA PRO 397 far 0 71 0 - 8.9-10.8 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 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 397 OK 39 83 83 57 6.3-7.1 3380/3.6=37, 3344/4.9=20 HB VAL 119 - HA PRO 97 far 0 93 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.8 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): 2 out of 4 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 3.6-4.5 5.4=61, 1.8/1150=59...(10) HB2 CYS 69 + HA ARG 44 OK 20 99 93 22 5.4-5.9 312/1843=10, 246/1843=5...(4) HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.6-9.3 HG2 MET 83 - HA ARG 44 far 0 95 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-4.8 5.4=98, 1.8/1149=79...(8) QD ARG 74 - HA ARG 44 far 0 96 0 - 7.8-10.9 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.58 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.7-3.0 3.0=100 QD1 LEU 73 + HA ARG 44 OK 45 93 95 51 5.4-6.0 1821/4.0=15, 195/1843=13...(9) Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LEU 68 + HA ARG 44 OK 23 95 88 28 5.4-6.1 3.2/2497=19, 2524/1843=11 HG3 ARG 78 - HA ARG 44 far 0 76 0 - 9.9-14.8 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 10.0-11.5 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 2.3-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-3.4 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.9-9.4 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 2.1-2.2 52=100, 1170/2.1=49...(9) HA GLN 71 - QG ARG 46 far 0 100 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 7 assignments used, quality = 0.98: * HA ARG 46 + QD ARG 46 OK 96 100 100 96 2.8-3.6 52/2.1=63, 4.4=44...(8) HA ILE 100 + QD ARG 103 OK 45 53 95 90 4.1-5.1 3548/2.5=33...(16) QA GLY 127 - QD ARG 103 far 4 90 5 - 4.4-15.9 QA GLY 106 - QD ARG 103 far 3 55 5 - 4.7-6.6 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.1-7.3 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.3-8.8 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.6-8.9 Violated in 16 structures by 0.05 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 2.2-4.0 1185=91, 744/3.0=50...(5) Violated in 8 structures by 0.05 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 2.3-2.5 2.5=100 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.7-8.4 HG LEU 87 - HA ARG 348 far 0 68 0 - 8.7-10.2 QB LEU 84 - HA ARG 348 far 0 65 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.27 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 348 far 12 99 13 - 5.5-6.2 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.7-8.1 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.1-8.4 HG LEU 45 - HA ARG 48 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-2.8 3.4=100 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100 HA2 GLY 110 - QB ARG 48 far 0 92 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.2-4.0 1173=100, 3.0/744=53...(5) HA2 GLY 110 - QD ARG 48 far 0 92 0 - 7.5-11.9 Violated in 5 structures by 0.02 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.8-4.5 1.8/214=77, 3.0/1193=58...(15) * HD3 PRO 75 + HA ARG 70 OK 93 93 100 99 3.2-4.5 2688=73, 1.8/2687=64...(12) HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.6-11.4 Violated in 4 structures by 0.01 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.2-3.7 2.5/2581=88, 1195=76...(16) 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 9 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-3.7 1193=96, 2581/2.5=87...(16) QB LEU 84 + HA ARG 370 OK 32 97 35 94 4.5-5.9 2.5/2996=72, 8249/3.0=42...(7) QD LYS 80 - HA ARG 370 poor 20 100 20 - 4.0-8.0 QE MET 83 - HA ARG 370 far 0 60 0 - 5.8-9.5 QE MET 83 - HA ARG 70 far 0 60 0 - 6.6-8.3 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 8.1-12.6 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.5-11.1 QD LYS 80 - HA ARG 70 far 0 100 0 - 9.8-11.7 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 2.2-2.6 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; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.6-3.9 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.5-9.4 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 * HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 3.8-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 * HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 * HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.3-9.5 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 9.7-11.9 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 3 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 12 99 13 - 3.6-11.0 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.9-3.9 4034=91, 1.8/1232=72...(12) HB2 LEU 122 + HA ARG 123 OK 60 68 100 88 3.9-4.7 1.8/893=28, 1884/2.9=24...(13) HB3 ARG 124 - HA ARG 123 far 6 76 8 - 4.7-6.3 HB ILE 100 - HA ARG 123 far 0 99 0 - 6.8-8.4 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 9.3-11.2 Violated in 16 structures by 0.15 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-3.8 4033=80, 1.8/4034=66...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 8.3-10.9 Violated in 17 structures by 0.30 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 3.8-4.3 1232/2.5=77, 4034/2.5=74...(12) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.4-7.1 HA ALA 61 - QD ARG 423 far 0 97 0 - 9.6-10.6 Violated in 18 structures by 0.28 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 4.4-6.9 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.4-4.4 574=94, 573/2.1=92...(7) Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA ARG 108 + HA ARG 108 OK 100 100 - 100 * HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 * HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.0-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.5-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.1-3.3 3.4=78, 2.1/2653=40...(6) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.7-7.5 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.7-10.6 Violated in 2 structures by 0.01 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 * HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.2 3.3=100 HG2 ARG 78 - QD ARG 74 far 9 60 15 - 4.1-8.4 QE MET 83 - QD ARG 74 far 0 73 0 - 5.8-9.1 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 7.8-11.6 HG LEU 84 - QD ARG 374 far 0 81 0 - 8.3-11.4 HG LEU 86 - QD ARG 74 far 0 99 0 - 8.3-11.6 QE MET 83 - QD ARG 374 far 0 73 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.93: * HB2 ARG 74 + QD ARG 74 OK 93 100 100 93 2.0-3.2 3.3=83, 3.0/2653=33...(5) QB ARG 46 - QD ARG 74 far 0 100 0 - 8.5-11.0 HB3 GLU 81 - QD ARG 374 far 0 87 0 - 9.2-14.3 Violated in 3 structures by 0.03 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-4.3 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 9 61 15 - 2.5-7.9 Violated in 7 structures by 0.05 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.2 3635=100, 1.8/1273=88...(6) HD2 ARG 108 - HA GLN 107 far 6 61 10 - 3.8-8.0 QD ARG 103 - HA GLN 107 far 2 33 5 - 5.7-8.5 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.7-7.4 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 108 + HA GLN 107 OK 30 61 75 67 4.4-5.6 3647=29, 1.8/3648=25...(7) HG LEU 89 - HA ARG 108 far 0 78 0 - 6.8-7.8 QB GLN 91 - HA ALA 361 far 0 46 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.72 A): 3 out of 8 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 76 92 100 83 4.4-4.6 ~501=28, ~1247=27...(8) HB2 ARG 108 + HA GLN 107 OK 35 61 93 62 4.0-5.7 3648=26, 1.8/3647=23...(7) HB3 GLU 53 - HA ALA 61 far 0 42 0 - 5.3-7.8 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-5.9 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.6-10.7 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.3-7.8 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.4 3.4=100 QB ALA 63 + HA ALA 61 OK 40 53 100 75 4.5-4.9 934/207=22, ~178=21...(8) QG ARG 108 - HA GLN 107 far 9 61 15 - 3.8-6.1 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.6-10.0 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.9-9.9 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.3-9.8 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 5 assignments used, quality = 1.00: HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.3-6.7 HB2 LEU 45 - QG ARG 108 far 0 99 0 - 8.6-14.7 QB ARG 48 - QG ARG 108 far 0 85 0 - 9.0-12.7 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 6.7-9.0 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 4.0-5.3 1292=100, 3.0/2439=76...(14) HA LEU 62 + HD3 ARG 66 OK 55 85 93 70 5.0-6.3 185/3.3=33, 211/2439=31...(4) HA LYS 80 - HD2 ARG 78 far 7 66 10 - 4.1-8.8 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 8.0-12.7 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 9.7-11.7 HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.28 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 4.2-4.9 5.4=93, 1292/1.8=86...(13) HA LEU 62 + HD2 ARG 66 OK 39 85 58 80 5.6-7.4 185/3.3=33, 211/940=32...(5) HA LYS 80 - HD2 ARG 78 far 6 63 10 - 4.1-8.8 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 8.7-11.3 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 9.5-11.2 HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.0-5.3 5.4=81, 2439/3.0=73...(14) HB3 PHE 92 - HA GLU 113 far 0 50 0 - 7.4-7.7 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 8.1-8.4 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 9.4-10.5 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 9.7-11.7 Violated in 13 structures by 0.13 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 3.3-4.2 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; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-3.8 2203=100, 1.8/2204=72...(12) HG2 GLU 113 - HA GLN 359 far 0 90 0 - 5.7-9.5 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 8.7-11.1 Violated in 6 structures by 0.06 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 5 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.8-3.0 3.0=99 QB ARG 70 + HA GLU 67 OK 46 57 100 81 2.2-2.6 3.3/2593=27, 989/196=24...(8) HB2 GLU 81 - HA GLU 367 far 0 87 0 - 6.6-9.0 QG PRO 75 - HA GLU 67 far 0 74 0 - 7.3-9.3 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-3.4 2226=89, 1.8/2227=43...(16) HG2 GLU 67 + HA GLU 67 OK 67 70 100 96 3.7-3.7 3.9=59, 1.8/191=51...(7) 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; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.8-4.0 1339=100, 159/1.8=66...(18) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.1-6.8 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.8-8.6 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 7.4-9.4 Violated in 19 structures by 0.54 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-3.6 159=100, 1339/1.8=80...(20) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 5.2-6.4 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.7-9.2 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-4.0 1336=97, 1.8/159=65...(18) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.8-8.6 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.8-9.4 Violated in 19 structures by 0.57 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 10 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-2.4 3.0=84, 2335/1339=40...(17) QB GLU 67 + HA GLN 64 OK 61 85 100 71 2.9-3.6 2466=33, 2.5/2454=26...(7) QG GLU 53 + HA TYR 52 OK 39 63 98 63 3.5-3.8 2084=24, 801/3.5=23...(7) HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.8-5.6 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 7.4-9.4 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.3-9.0 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.4-9.2 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.7-9.1 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.8-9.6 HB2 LEU 68 - HA TYR 52 far 0 48 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.4-8.1 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 2.3-3.0 3.0=100 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.3-6.8 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.7-7.3 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.9-7.6 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.6-7.3 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 = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.8-3.6 1.8/1355=57, 1354=50...(8) QG GLN 82 + HA GLN 82 OK 50 59 100 86 2.1-3.3 3.5=73, 1056/2.9=43...(4) HG2 GLU 113 - HA GLN 82 far 0 48 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 2 out of 9 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.8-3.6 1348=66, 1355/1.8=61...(8) HA GLN 82 + QG GLN 82 OK 61 67 100 91 2.1-3.3 3.5=81, 2.9/1056=46...(6) HB3 SER 79 - QG GLN 82 poor 19 86 65 33 2.0-6.0 326/2934=31, 346/1052=4 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 7.6-9.2 HB3 SER 111 - QG GLN 82 far 0 91 0 - 7.6-10.8 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 8.2-12.0 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 8.7-11.1 HA PRO 112 - QG GLN 82 far 0 100 0 - 9.9-12.1 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.3-2.7 221=99, 2.9/271=58...(9) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.8-9.3 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.9-11.6 Violated in 1 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 2 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.5-5.2 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 2 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 OK 41 85 88 55 3.9-4.3 3.0/2454=23, ~2453=15...(8) QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.5-6.3 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 1 assignment used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.7-3.7 3.9=100 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 3.3-3.6 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 2.3-2.9 3.0=94, 1323/1.8=43...(19) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 4.7-6.1 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.2-7.7 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 7.3-7.8 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 8.3-10.3 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.7-3.8 2907=95, 1.8/2906=63...(14) HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.3-5.7 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 8.8-15.5 Violated in 20 structures by 0.30 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG GLN 82 + QG GLN 82 OK 100 100 - 100 * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.44: HB2 PHE 92 + HA LEU 89 OK 44 56 100 80 3.6-3.8 4.0/2935=38, 2.7/3192=32...(5) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.3-6.5 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.7-14.7 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 2.2-3.4 325=100, 326/1.8=83...(7) HA ALA 63 - HG3 GLU 385 far 0 63 0 - 6.9-10.6 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.1-3.7 326=100, 325/1.8=80...(5) HA ALA 63 - HG2 GLU 385 far 0 63 0 - 6.9-11.3 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 8.3-10.2 HA ALA 63 - HG2 GLU 381 far 0 34 0 - 8.8-12.1 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 9.6-11.5 Violated in 1 structures by 0.01 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 391 far 2 65 3 - 7.0-10.4 Violated in 20 structures by 3.45 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 2.3-3.9 3.8=100 HA PHE 92 + HG2 GLN 91 OK 70 76 100 92 4.6-6.3 3230/8284=55...(5) HA ARG 46 - HG2 GLN 391 far 0 97 0 - 8.1-8.9 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 - HG3 GLN 391 far 0 100 0 - 9.3-10.9 Violated in 20 structures by 5.05 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.4-3.7 3.8=100 HA PHE 92 + HG3 GLN 91 OK 58 76 100 77 3.0-5.8 3229/8294=35...(4) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.3-10.1 HA ARG 46 - HG3 GLN 391 far 0 97 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB3 CYS 49 - HA GLN 391 far 0 99 0 - 9.5-10.3 Violated in 20 structures by 4.58 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 3 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.4-3.3 416=97, 3.6/243=34...(8) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.9-6.4 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.1-7.6 Violated in 6 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): 2 out of 8 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.6 460=100, 2.9/3605=31...(13) QA GLY 106 + QG GLN 105 OK 20 78 38 69 4.7-5.2 4.6/460=32, 461/2.1=25...(7) HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.2-5.9 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.0-8.4 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 9.2-9.3 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 9.6-9.9 HA PRO 112 - QG GLN 105 far 0 99 0 - 9.7-11.1 HA PHE 92 - QG GLN 105 far 0 85 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.3 3.5=98, 3.0/1232=53...(6) HA ARG 108 - QG GLN 107 far 5 96 5 - 4.1-6.3 HA LEU 122 - QG GLN 107 far 0 89 0 - 9.1-10.2 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.2-12.5 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 4 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.1-3.7 1431/1.8=82, 492=78...(16) HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 7.3-7.5 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 8.3-11.9 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.2-11.8 Violated in 3 structures by 0.01 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.9-3.0 491=98, 1429/1.8=62...(12) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 6.3-8.2 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 8.2-11.2 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 2.8-2.9 3.0=100 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.5-7.1 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.7-6.6 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 6.0-8.1 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.0-10.0 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 9.2-10.8 HA LEU 62 - HB3 GLU 381 far 0 37 0 - 9.3-13.1 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 9.4-11.9 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 9.6-11.1 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; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.9-3.4 504=100, 502/1.8=77...(9) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 3.6-3.6 502=100, 504/1.8=76...(10) HA LEU 96 - QG GLU 354 far 4 79 5 - 5.0-6.1 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.4-7.8 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.3-7.0 Violated in 20 structures by 0.13 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 * HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HB2 PRO 126 + HA GLU 125 OK 98 99 100 99 5.5-5.6 3.0/4082=85, 3.0/4083=84...(9) Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.3-11.9 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 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 3.9-4.1 2.2/4082=100...(9) QB GLU 99 - HA GLU 125 far 0 95 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 * HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 3 68 5 - 4.0-9.9 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.98 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 3 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HA ASP 120 - QG GLU 125 far 3 68 5 - 4.0-10.2 HA PRO 58 - QG GLU 425 far 0 81 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-2.4 3.0=100 HA THR 56 - HB3 GLU 53 far 2 83 3 - 4.1-7.0 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 5.3-8.1 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 7.8-10.7 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.5-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 51 64 100 80 2.2-2.6 2593/3.3=26, 2596/2.5=22...(8) HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.2-5.6 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 5.9-6.9 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 7.4-10.3 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 2.3-2.4 3.0=100 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 7.8-11.8 HB ILE 100 - HA GLU 353 far 0 73 0 - 8.8-10.1 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 2.0-2.2 1521=95, 2.0/1522=30...(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 2.0-4.1 1530=83, 1521/3.0=81...(8) Violated in 3 structures by 0.01 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 2.3-2.8 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 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.89: HB3 PRO 38 + HB3 ASP 37 OK 67 99 68 100 5.3-7.2 2.9/1476=81, ~1498=60...(8) QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.5-5.9 2.0/1476=92, 1498/1.8=87...(8) HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.0-12.8 Violated in 4 structures by 0.15 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: HG3 GLU 76 - HB3 ASP 37 far 0 85 0 - 7.1-12.6 HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 7.9-11.3 Violated in 20 structures by 3.93 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.95: * HA ALA 117 + HB3 ASP 120 OK 95 97 100 98 3.6-3.7 1492/1.8=71, 3899=53...(6) HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 7.5-8.4 Violated in 20 structures by 0.05 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 58 - HB3 ASP 420 poor 15 96 30 54 5.1-5.8 1489/1.8=49, 805/4.1=8 HB VAL 119 - HB3 ASP 120 far 2 81 3 - 5.4-7.0 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 7.7-10.8 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 9.3-12.2 Violated in 20 structures by 1.15 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 4.7-4.8 2.1/1485=88, 1490/1.8=75...(7) Violated in 20 structures by 0.43 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.52: QG2 VAL 119 + HB3 ASP 120 OK 52 96 55 99 5.5-6.3 1491/1.8=76, 806/1494=74...(5) Violated in 20 structures by 1.19 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.86: HG2 PRO 58 + HB2 ASP 420 OK 77 99 100 78 3.5-4.1 1486/1.8=75, 805/4.1=9 HB VAL 119 + HB2 ASP 120 OK 38 90 45 94 4.1-5.9 3968/1496=51...(5) QG GLU 54 - HB2 ASP 420 far 0 97 0 - 6.9-10.0 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 8.5-11.1 Violated in 3 structures by 0.01 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.7-4.7 2.1/1492=88, 1487/1.8=80...(6) Violated in 20 structures by 0.30 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.95: * QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 4.6-5.4 1488/1.8=83, 1761/3.0=75...(5) Violated in 8 structures by 0.20 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.96: * HA ALA 117 + HB2 ASP 120 OK 96 97 100 99 3.2-3.2 1485/1.8=75, 3900=59...(8) HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + HB3 ASP 120 OK 98 100 100 98 2.7-3.0 1495/1.8=74, 597/1494=63...(5) H GLY 128 - HB3 ASP 120 far 3 60 5 - 5.1-14.6 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.95: * H ASP 120 + HB3 ASP 120 OK 95 99 100 96 3.0-3.0 804/1.8=73, 4.1=49...(6) Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 100 97 3.5-3.6 1493/1.8=75, 597/1496=60...(5) H GLY 128 - HB2 ASP 120 far 0 60 0 - 6.2-15.5 H ALA 115 - HB2 ASP 120 far 0 78 0 - 9.0-9.1 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 1 assignment used, quality = 0.93: * H ASP 120 + HB2 ASP 120 OK 93 96 100 97 2.1-2.2 1494/1.8=73, 804=65...(6) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-4.3 1529=81, 1475/3.0=80...(7) Violated in 4 structures by 0.05 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-5.9 2.0/1497=87, ~1476=61...(9) HB3 PRO 38 - HB2 ASP 37 far 12 99 13 - 5.4-6.8 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 10.0-12.3 Violated in 15 structures by 0.63 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 2.3-2.3 1555=96, 1.8/1556=79...(12) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.4-4.5 2.3/1556=97, 2.3/1501=95...(14) HB2 PRO 38 + HA2 GLY 39 OK 95 96 100 99 5.3-5.4 644/3.0=74, 1517/1504=50...(10) HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLU 41 - HA2 GLY 39 far 7 68 10 - 5.5-7.5 HB3 PRO 38 - HA2 GLY 39 far 0 100 0 - 6.4-6.4 Violated in 20 structures by 1.35 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.93: * QB ALA 42 + HA2 GLY 39 OK 93 100 100 93 4.5-4.8 1510/1.8=72, 646/3.0=57...(5) Violated in 20 structures by 0.29 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.81: * HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.6-2.8 3.7=84, 1.8/1506=71...(13) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: * HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 3.5-3.6 1554=98, 1501/1.8=74...(11) Violated in 5 structures by 0.01 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 5.1-5.2 2.9/1505=91, 2.9/1506=91...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 8.9-9.8 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.7-10.0 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 9.8-14.2 Violated in 20 structures by 0.13 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.6-4.7 2.3/1505=95, 2.3/1506=95...(13) HB2 PRO 38 + HA3 GLY 39 OK 100 100 100 100 4.4-4.7 644/3.0=76, 1.8/1509=54...(10) Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.98: HB3 PRO 38 + HA3 GLY 39 OK 96 100 100 96 5.7-5.9 ~644=46, ~640=38...(9) HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 5.2-5.3 2.3/1505=89, 2.3/1506=89...(13) HB2 GLU 41 - HA3 GLY 39 far 6 57 10 - 4.3-6.3 Violated in 20 structures by 0.42 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 3.2-3.8 1504/1.8=83, 646/3.0=62...(4) Violated in 0 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-4.6 2.9/1556=96, 2.9/1501=94...(14) HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 8.6-13.0 HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 8.7-9.6 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 10.0-10.6 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 2.9-3.0 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 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-2.5 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 = 0.95: * QB ALA 42 + HB2 PRO 38 OK 95 99 100 96 2.2-3.0 1526/2.2=84, 646/644=45...(6) Violated in 0 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 6.9-9.9 Violated in 20 structures by 3.75 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.99: * QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 2.9-2.9 2.9=100 HA LEU 89 + HB2 PRO 112 OK 74 87 100 86 3.8-4.1 ~1129=19, ~3813=17...(14) HA GLN 59 - HB2 PRO 412 far 0 70 0 - 6.2-7.0 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.7-7.0 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 7.7-8.9 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.8-8.0 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 9.1-9.6 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 2.0-2.2 1475=100, 1522/2.0=32...(7) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.9-4.1 1475/2.0=95, 4.9/3=39...(9) Violated in 20 structures by 0.24 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 2 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 OK 47 90 100 52 3.1-4.0 2485/2.1=34, 166/2.1=14...(8) QD PRO 38 - HG LEU 68 far 0 99 0 - 10.0-11.5 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 5 assignments used, quality = 1.00: * HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 poor 13 97 25 53 4.0-6.2 2451/2.1=13, ~2457=13...(7) HB2 GLN 64 - HG LEU 68 lone 4 79 43 11 3.6-5.4 ~2463=5, ~2464=3, ~2506=3 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.6-9.6 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.87: * QB ALA 42 + QG PRO 38 OK 87 100 100 87 2.8-3.6 1517/2.2=55, 4.7/1528=37...(6) QB ALA 42 - HG LEU 68 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.96: * HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.3-3.0 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 7.1-8.9 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 8.3-10.0 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.3-9.2 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.6-11.1 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 9.1-10.9 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.85 A): 1 out of 9 assignments used, quality = 0.55: * QB ALA 43 + QG PRO 38 OK 55 100 100 55 3.4-4.1 4.7/1526=37, 2.1/803=14...(4) QB ALA 43 - HG LEU 68 far 0 99 0 - 5.4-6.2 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.0-7.9 QG ARG 74 - QG PRO 38 far 0 68 0 - 6.0-8.2 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.7-9.1 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.3-9.9 HG LEU 45 - HG LEU 68 far 0 99 0 - 7.7-12.2 QB ALA 95 - HG LEU 368 far 0 99 0 - 7.8-9.0 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.9-11.4 Violated in 18 structures by 0.16 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-4.3 1497=100, 3.0/1475=87...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 8.4-9.8 Violated in 1 structures by 0.01 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 2.0-4.1 1476=91, 3.0/1475=87...(8) 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 3.5-3.5 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.4-8.5 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 8.5-10.5 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.3-12.6 Violated in 20 structures by 0.03 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: * QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 8.8-10.3 HG LEU 68 - QD PRO 38 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.9-3.0 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 2.7-2.8 5.0=86, 644/2.9=74...(10) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 far 8 60 13 - 5.0-6.0 QB GLU 85 - QB PRO 40 far 0 97 0 - 8.2-10.2 QB PRO 75 - QB PRO 40 far 0 76 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 5.1-5.8 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 7.2-8.0 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.0-8.8 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 - 7.4-8.3 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.8-9.8 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 - 6.5-6.6 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 8.5-12.5 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.0-9.4 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 9.0-10.4 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 2 assignments used, quality = 0.99: * HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 3.0-3.0 2.3=100 HD3 PRO 126 - HG2 PRO 358 far 0 64 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 QA GLY 128 - HG2 PRO 358 far 0 94 0 - 5.4-17.9 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.23 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 2.3-2.3 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 9.5-24.1 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.98: * HA PRO 40 + HG3 PRO 40 OK 98 99 100 99 4.0-4.0 3.8=93, 1547/1.8=71...(5) Violated in 20 structures by 0.27 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.99: * HA PRO 40 + HG2 PRO 40 OK 99 100 100 99 3.9-3.9 3.8=99 Violated in 20 structures by 0.01 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.38: * HB2 ASP 37 + HD3 PRO 40 OK 38 76 100 50 5.0-6.1 642/641=50 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 6.6-10.8 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 7.8-8.7 Violated in 20 structures by 0.93 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.1-7.5 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 8.2-12.3 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 4 assignments used, quality = 0.00: HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.9-7.1 QB TYR 52 - HD3 PRO 398 far 0 87 0 - 6.1-8.6 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 7.5-11.6 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 8.3-9.1 Violated in 20 structures by 1.78 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 7 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 34 48 95 73 1.9-4.2 4.5=37, 3.4/4083=26...(8) HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.3-5.3 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.0-7.1 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 7.8-8.9 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 9.0-14.2 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 10.0-14.0 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 3.5-3.6 1506=99, 1.8/1501=75...(11) Violated in 4 structures by 0.01 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.3-2.3 1501=100, 1556/1.8=80...(12) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 8.1-8.3 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.3-9.0 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 = 0.99: * HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 100 2.3-2.4 3.7=65, 1.8/1557=63...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.8-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.1-7.4 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.4-8.9 HD2 PRO 58 - HD2 PRO 426 far 0 46 0 - 9.1-15.6 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 2.6-2.8 3.7=81, 1.8/1556=79...(13) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.8-13.8 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.7-15.7 HA2 GLY 57 - HD2 PRO 426 far 0 71 0 - 8.8-16.0 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.90: H GLU 41 + HD3 PRO 40 OK 90 92 100 98 3.8-3.8 1562/2.3=74, 1566/2.3=70...(4) H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.1-9.1 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 4.2-4.4 641=98, 3.0/1501=85...(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 4 assignments used, quality = 0.91: H GLU 41 + HD2 PRO 40 OK 91 92 100 99 2.6-2.7 1558/1.8=79, 1562/2.3=74...(4) H ARG 124 - HD2 PRO 126 poor 13 48 43 62 3.9-7.3 1337/4.8=40, 590/4.8=36 H GLY 121 - HD2 PRO 126 far 2 68 3 - 6.2-11.4 H LEU 73 - HD2 PRO 40 far 0 93 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.6-4.7 641/1.8=93, 4.8=92...(13) Violated in 1 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 = 0.97: H GLU 41 + HG3 PRO 40 OK 97 98 100 99 3.8-3.8 1566/1.8=81, 3.6/1546=71...(5) H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 7.0-7.1 H SER 79 - HG3 PRO 40 far 0 57 0 - 8.5-12.0 Violated in 20 structures by 2.46 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HG2 PRO 58 far 0 92 0 - 9.9-11.6 Violated in 20 structures by 6.56 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.98: H GLU 41 + HG2 PRO 40 OK 98 100 100 98 2.3-2.3 1562/1.8=73, 3.6/1547=66...(5) H GLY 121 - HG2 PRO 358 far 0 99 0 - 6.5-7.4 H GLY 128 - HG2 PRO 358 far 0 66 0 - 7.2-18.6 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.9-8.8 H ALA 115 - HG2 PRO 358 far 0 83 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: * HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 2.0-3.2 221/2.2=94, 51/2.2=91...(11) H LEU 86 - QB PRO 40 far 0 99 0 - 8.4-10.5 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 3.1-3.2 4.0=100 H ARG 70 - QB PRO 40 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.6-3.0 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.6-11.0 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.3-4.2 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 2.0-4.2 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 = 1.00: H ARG 46 + HA ALA 43 OK 98 100 100 98 3.4-3.6 664/1584=56, 127/3.6=47...(8) * H ARG 46 + HA ALA 42 OK 82 95 100 86 4.1-4.3 669/1581=47, 665/1583=39...(7) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: * H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 78 83 100 94 3.5-3.6 3.6=73, 698/2.1=59...(8) HE21 GLN 71 - HA ALA 43 far 2 97 3 - 4.3-6.7 H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.3 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.96: H LEU 45 + HA ALA 43 OK 83 87 100 96 4.1-4.7 124/3.6=51, 680=46...(9) * H LEU 45 + HA ALA 42 OK 75 79 100 94 3.5-3.7 688/1581=49, 680=41...(9) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.90: 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 63 66 100 96 4.1-4.5 121/3.6=64, 579/3.0=63...(8) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.94: QD ARG 46 + HA ALA 43 OK 80 84 100 94 2.3-3.1 2.9/1584=60, 694/3.0=43...(9) * QD ARG 46 + HA ALA 42 OK 71 92 100 77 3.3-3.7 694/3.6=39, 1797/2.1=36...(6) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.1-8.6 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.2-12.1 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.5-10.0 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 2 assignments used, quality = 0.87: * QD1 LEU 45 + HA ALA 42 OK 87 94 100 93 2.4-4.1 1948=66, 3.1/1583=34...(7) QD1 LEU 45 - HA ALA 43 far 2 99 3 - 4.5-6.4 Violated in 5 structures by 0.12 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.81: * QD2 LEU 68 + HA ALA 43 OK 81 100 83 99 3.6-5.9 2504/2.1=90...(8) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.3-9.4 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.5-10.4 Violated in 8 structures by 0.53 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.87: * HB2 LEU 45 + HA ALA 42 OK 78 95 100 83 2.7-5.2 3.1/1581=55, 3.0/36=27...(6) HB2 LEU 45 + HA ALA 43 OK 41 100 50 83 5.0-7.3 1875=62, 685/680=25...(5) QB ARG 48 - HA ALA 43 far 0 78 0 - 7.3-7.9 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.8-8.5 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.6-10.7 Violated in 5 structures by 0.34 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.89: * QB ARG 46 + HA ALA 43 OK 89 99 100 90 2.5-2.7 1627/2.1=50...(8) QB ARG 46 - HA ALA 42 poor 12 93 25 53 4.7-5.4 664/1576=20, 2.9/1580=19...(4) HB2 ARG 74 - HA ALA 43 far 0 97 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 3 out of 6 assignments used, quality = 0.82: HB2 PRO 38 + HA ALA 42 OK 54 63 100 85 4.9-6.0 ~1526=64, 1517/2.1=59 HB2 PRO 38 + HA ALA 43 OK 44 71 80 78 5.0-6.8 ~1528=64, 1517/33=19...(4) HG2 GLU 41 + HA ALA 42 OK 29 66 100 44 3.9-6.1 ~701=44 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.0-8.9 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-7.5 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.4-8.9 Violated in 1 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.98: * QQG VAL 104 + HA ALA 102 OK 98 100 100 98 4.1-4.3 1219/513=64, 3593/2.1=50...(10) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.4-7.1 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.4-6.8 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 8.0-8.9 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.4-8.7 Violated in 11 structures by 0.02 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.92: * QB GLN 105 + HA ALA 102 OK 92 99 100 93 2.4-2.9 1216/513=47, 3.9/496=28...(11) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 9.0-9.3 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + HA ALA 102 OK 100 100 100 100 3.8-4.1 1.8/4094=49, 4097/2.1=48...(17) * QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.0-4.1 2.1/1587=86, 2.9/496=51...(10) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.98 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 - 9.0-9.8 Violated in 20 structures by 5.34 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.6-5.3 496=99, 3.9/1587=76...(10) Violated in 3 structures by 0.04 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 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.69 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 102 + HA ALA 102 OK 100 100 100 100 2.8-2.9 2.9=100 H GLY 106 + HA ALA 102 OK 74 92 100 80 4.5-4.8 4.0/1587=45, 522=34...(5) Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + HA ALA 102 OK 100 100 100 100 3.7-3.8 513=98, 1216/1587=77...(11) 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 2.4-2.7 8209=87, 8215/8145=77...(17) Violated in 1 structures by 0.01 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.87: * QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 3.6-4.8 2.1/8209=79, 889/882=72...(12) Violated in 12 structures by 0.12 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: * QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 2.2-4.9 2.1/1598=91, 2.1/1599=83...(11) Violated in 9 structures by 0.07 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 1.9-2.8 2.1/1599=60...(13) QD2 LEU 89 - QB ALA 361 far 0 93 0 - 7.1-10.0 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 8.2-9.1 QD1 LEU 84 - QB ALA 361 far 0 96 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.82: * HG LEU 65 + QB ALA 61 OK 82 83 100 99 3.7-4.6 2.1/1598=81, 2.1/1597=63...(9) QG2 VAL 119 - QB ALA 361 far 2 93 3 - 5.6-6.3 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.3-7.9 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 8.8-11.2 Violated in 11 structures by 0.11 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.92: * QG2 THR 56 + QB ALA 61 OK 92 93 100 99 2.9-3.6 1768=68, 894/892=50...(11) HB3 LEU 62 - QB ALA 61 far 0 89 0 - 5.3-5.4 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 5.5-8.0 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 361 far 0 87 0 - 6.6-7.3 QB ALA 55 - QB ALA 61 far 0 97 0 - 6.7-7.4 Violated in 20 structures by 2.84 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 2.6-3.9 2.3/1665=97, 4.0/233=78...(8) Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 3 out of 8 assignments used, quality = 0.95: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.7-3.8 3.0/882=84, 2368/1598=51...(12) HD3 PRO 58 + QB ALA 61 OK 68 95 75 96 5.2-6.0 3.6/1605=69...(8) HA GLU 54 + QB ALA 61 OK 26 60 55 79 5.4-6.1 2183/233=42, 2184/244=34...(7) HD2 PRO 97 - QB ALA 361 far 0 90 0 - 6.9-8.1 HA GLU 113 - QB ALA 361 far 0 100 0 - 7.9-8.6 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.0-8.9 HA3 GLY 94 - QB ALA 361 far 0 93 0 - 8.6-9.3 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.4-10.3 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 5 assignments used, quality = 0.98: * HA GLN 59 + QB ALA 61 OK 95 96 100 99 4.6-4.8 877/882=75, 3.5/1671=62...(9) HA PHE 92 + QB ALA 361 OK 66 71 100 94 4.3-4.9 84/266=53, 3240/277=38...(8) HA PRO 112 - QB ALA 361 far 0 96 0 - 7.3-8.1 HA GLN 91 - QB ALA 361 far 0 100 0 - 7.8-8.7 QA GLY 127 - QB ALA 361 far 0 100 0 - 9.1-17.5 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 = 0.96: * HA PRO 58 + QB ALA 61 OK 96 100 100 96 2.4-3.0 46/233=52, 42/244=43...(10) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.39: HG3 GLU 60 + QB ALA 61 OK 39 63 68 92 4.8-6.3 5.0/1671=37...(10) HB VAL 88 - QB ALA 361 far 0 100 0 - 7.9-8.8 QG GLU 99 - QB ALA 361 far 0 96 0 - 9.6-12.3 QG GLU 125 - QB ALA 361 far 0 78 0 - 9.7-16.2 Violated in 20 structures by 1.25 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.84: * QG GLU 53 + QB ALA 61 OK 78 96 100 81 3.5-4.0 2078/1600=40...(5) HB2 GLU 60 + QB ALA 61 OK 28 92 33 95 4.5-5.5 3.0/1606=46, 2249/3.1=46...(8) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.9-6.3 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.0-7.9 QB GLU 67 - QB ALA 61 far 0 85 0 - 8.1-8.8 QB GLU 85 - QB ALA 361 far 0 87 0 - 8.6-10.2 Violated in 12 structures by 0.09 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.9-6.4 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 9.4-10.8 Violated in 20 structures by 2.04 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 1.9-2.4 2.1/3465=54, 3317=38...(32) Violated in 1 structures by 0.01 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.49: * QG1 VAL 119 + QG2 ILE 100 OK 49 63 100 78 1.8-3.5 3951/1609=28...(15) Violated in 12 structures by 0.22 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.1-2.3 3.2=100 HB3 LEU 122 + QG2 ILE 100 OK 77 100 95 81 3.7-4.7 2722/3.2=21, 423/3.2=17...(19) HB2 LEU 96 + QG2 ILE 100 OK 64 65 100 97 3.6-4.1 3.2/1609=51, 3.2/3465=47...(21) Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.63: HB2 GLN 101 + QG2 ILE 100 OK 63 68 100 92 4.2-4.6 4.1/1677=36, 3.0/3501=26...(14) QB GLU 54 - QG2 ILE 400 far 9 95 10 - 4.8-6.6 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 5.0-5.4 QB GLU 99 - QG2 ILE 100 far 0 92 0 - 5.1-5.6 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.9-5.9 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 8.0-12.0 Violated in 20 structures by 0.84 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 99 4.3-5.1 3477/3.2=56, 3457/2.1=51...(14) QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.3-7.8 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.7-14.6 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 7.9-11.0 Violated in 20 structures by 0.56 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 4.2-4.4 2728/3.2=64, 3378/2.1=63...(35) QD ARG 103 + QG2 ILE 100 OK 91 100 98 94 4.8-5.4 3551/3.2=40, 2.5/3554=32...(12) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 7.4-10.4 Violated in 20 structures by 0.19 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.96: HA VAL 104 + QG2 ILE 100 OK 81 100 100 81 4.9-5.3 3590/1609=42...(8) * HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 2.9-3.0 3483/2.1=54, ~3378=48...(35) HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 5.7-6.5 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 8.6-12.7 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.7-9.1 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.97: * HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.3-2.4 3.2=100 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 416 OK 99 99 100 100 2.4-3.8 2.1/1619=75, 8208=65...(23) Violated in 8 structures by 0.10 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.08 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + QB ALA 416 OK 99 99 100 100 2.3-4.4 8301=88, 2.1/1618=54...(25) Violated in 11 structures by 0.52 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 9 assignments used, quality = 0.99: HB3 PRO 58 + QB ALA 416 OK 92 100 93 100 3.4-4.2 2138=67, 8252/2.1=52...(15) HB2 PRO 112 + QB ALA 116 OK 62 87 100 71 4.3-4.6 3792/8301=27...(8) QB GLN 59 + QB ALA 416 OK 54 57 100 95 4.1-4.6 2.5/1622=50, 2.5/2206=35...(10) HG2 PRO 109 - QB ALA 116 far 0 68 0 - 7.4-7.7 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 8.1-14.1 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.2-9.6 QG PRO 126 - QB ALA 116 far 0 96 0 - 9.6-15.5 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 9.7-10.1 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 10.0-10.6 Violated in 18 structures by 0.20 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.91: HG2 PRO 58 + QB ALA 416 OK 87 89 100 98 2.7-3.5 2.3/2138=59, 2.3/2132=49...(12) HB VAL 119 + QB ALA 116 OK 30 68 45 96 4.3-5.3 3960/2.1=44...(14) HG3 GLU 113 - QB ALA 116 far 14 83 18 - 4.1-5.2 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.9-7.4 QG GLU 54 - QB ALA 416 far 0 83 0 - 7.4-9.6 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 7.5-7.6 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.7-9.2 Violated in 5 structures by 0.09 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.70: HG3 GLN 59 + QB ALA 416 OK 70 71 100 98 2.5-4.6 1.8/2206=50, 3.5/850=45...(10) QG GLN 107 - QB ALA 116 far 0 93 0 - 8.0-9.9 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 8.5-9.4 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.7-11.3 QG GLN 82 - QB ALA 116 far 0 81 0 - 9.8-11.5 Violated in 6 structures by 0.27 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.91: * HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.5-2.9 3842=70, 575/1294=32...(17) QA GLY 128 - QB ALA 116 far 2 71 3 - 4.7-15.5 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 5.0-5.7 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.9-7.1 HA GLU 54 - QB ALA 416 far 0 87 0 - 7.6-8.5 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.4-8.9 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.5-8.7 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.8-10.7 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.8-10.1 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 3 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...(10) HA2 GLY 57 - QB ALA 416 far 0 81 0 - 6.5-7.1 HA GLU 60 - QB ALA 416 far 0 99 0 - 7.1-7.5 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 2 assignments used, quality = 1.00: HA PRO 58 + QB ALA 416 OK 100 100 100 100 4.3-4.7 2.3/2138=89, 2.3/2132=81...(12) HA GLU 125 - QB ALA 116 far 0 87 0 - 9.3-14.3 Violated in 5 structures by 0.15 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 343 far 0 63 0 - 8.3-9.7 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.6-9.4 HB2 LYS 80 - QB ALA 343 far 0 99 0 - 9.8-12.7 Violated in 20 structures by 4.06 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.69: * QB ARG 46 + QB ALA 43 OK 69 73 100 94 3.9-4.0 2505/2504=56...(8) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 5.3-7.5 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 9.6-10.4 Violated in 20 structures by 0.25 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.42: * QB GLN 71 + QB ALA 43 OK 42 97 100 44 1.7-1.8 2341/1652=39, 4.0/1654=7 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.9-6.7 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.5-7.4 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.4-11.2 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + QB ALA 43 OK 89 90 100 99 2.2-2.9 3.0/1632=59, 2633=49...(15) QB PRO 40 + QB ALA 43 OK 88 97 100 91 3.8-4.5 2.2/1631=69, 1567/223=33...(11) HA ARG 44 + QB ALA 43 OK 87 93 100 94 3.7-3.9 3.0/1655=55...(17) HD3 ARG 78 - QB ALA 43 far 0 71 0 - 7.5-11.8 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 = 0.81: * HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 2.0-2.6 3.0/1632=76, 1.8/2633=67...(11) HB2 PHE 47 + QB ALA 43 OK 47 81 100 58 3.8-4.3 1976/2633=27, 674/678=19...(6) 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 = 0.73: * HA PRO 40 + QB ALA 43 OK 73 96 100 76 2.4-3.3 51/223=45, 740/697=38...(6) Violated in 0 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 = 0.86: * HA TRP 72 + QB ALA 43 OK 86 93 100 92 2.2-2.9 50/223=47, 2.9/1652=42...(10) Violated in 0 structures by 0.00 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: * QD2 LEU 68 + QB ALA 43 OK 82 100 83 99 3.6-5.5 2504=87, 2505/1627=62...(10) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.7-9.7 Violated in 8 structures by 0.54 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; 3.12 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QE MET 83 poor 16 39 40 - 3.2-5.5 QD1 LEU 73 - QE MET 83 far 7 100 8 - 4.2-6.9 QD1 LEU 73 - QE MET 383 far 5 100 5 - 4.4-7.4 Violated in 19 structures by 1.03 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 1 out of 6 assignments used, quality = 0.25: QD1 LEU 84 + QE MET 83 OK 25 100 30 83 2.5-6.4 8316/1640=26...(13) ?HB3 LEU 73 - QE MET 83 far 17 95 18 - 3.2-5.5 QD1 LEU 84 - QE MET 383 far 5 100 5 - 3.6-8.1 QD1 LEU 87 - QE MET 83 far 0 100 0 - 6.4-8.6 QD1 LEU 87 - QE MET 383 far 0 100 0 - 6.5-9.6 Violated in 19 structures by 2.05 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.1-3.4 3.4=100 HG2 MET 83 - QE MET 383 far 12 100 13 - 3.5-9.1 HB2 CYS 69 - QE MET 383 far 0 100 0 - 7.1-10.3 HB2 CYS 69 - QE MET 83 far 0 100 0 - 7.2-10.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 9.3-12.1 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 7 99 8 - 4.3-9.9 HB VAL 77 - QE MET 383 far 0 99 0 - 9.2-14.8 Violated in 20 structures by 4.14 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.88: * HA LYS 80 + QE MET 83 OK 88 98 100 90 1.8-3.2 730/8123=30...(12) HA LYS 80 - QE MET 383 far 15 98 15 - 4.3-9.1 HA LEU 84 - QE MET 83 far 0 87 0 - 4.7-6.9 HA LEU 84 - QE MET 383 far 0 87 0 - 5.8-10.1 HA ARG 66 - QE MET 383 far 0 85 0 - 7.7-10.0 HA ARG 66 - QE MET 83 far 0 85 0 - 9.2-12.7 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.7-11.1 Violated in 2 structures by 0.03 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HA MET 83 + QE MET 83 OK 99 100 100 99 3.3-4.2 8316/1636=69...(11) HA MET 83 - QE MET 383 far 0 100 0 - 5.5-10.8 Violated in 18 structures by 0.34 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 9 assignments used, quality = 0.59: HD3 PRO 75 + QE MET 83 OK 40 63 100 64 3.6-5.1 3.6/1643=56...(4) HA LEU 73 + QE MET 83 OK 32 60 55 98 4.6-6.4 3.0/8122=81, 4.1/2937=38...(14) HD3 PRO 75 - QE MET 383 lone 2 63 38 7 3.5-8.0 8315/2994=7 QD ARG 74 - QE MET 83 far 0 97 0 - 5.8-9.1 HD2 ARG 70 - QE MET 383 far 0 78 0 - 5.9-11.9 HA LEU 73 - QE MET 383 far 0 60 0 - 6.4-10.7 HD2 ARG 70 - QE MET 83 far 0 78 0 - 6.8-10.6 QD ARG 74 - QE MET 383 far 0 97 0 - 8.4-12.3 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.6-12.5 Violated in 15 structures by 0.33 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.52: HD2 ARG 78 + QE MET 83 OK 52 92 60 94 2.5-7.4 4.0/1645=53, 2804=30...(11) HD2 ARG 78 - QE MET 383 far 0 92 0 - 7.1-14.1 HD3 ARG 66 - QE MET 383 far 0 97 0 - 8.3-12.0 Violated in 15 structures by 1.35 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.67: HA PRO 75 + QE MET 83 OK 67 99 100 67 1.9-4.2 2676/1645=28...(5) HA PRO 75 - QE MET 383 far 10 99 10 - 4.5-9.1 Violated in 3 structures by 0.05 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.90: HA SER 79 + QE MET 83 OK 79 100 95 83 2.9-6.3 3.6/1650=46, 3.0/1034=29...(6) HB2 SER 79 + QE MET 83 OK 53 100 70 76 4.1-7.9 4.5/1650=39, 344/1649=24...(6) HA VAL 77 - QE MET 83 poor 8 76 35 30 5.4-9.4 3.6/1647=25, 3.0/1018=7 HA SER 79 - QE MET 383 far 0 100 0 - 6.9-11.5 HB2 SER 79 - QE MET 383 far 0 100 0 - 8.4-13.4 HA VAL 77 - QE MET 383 far 0 76 0 - 9.4-14.0 Violated in 6 structures by 0.26 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.54: HB3 ARG 78 + QE MET 83 OK 54 100 63 87 1.9-6.6 4.0/1642=23...(14) ?HB3 LEU 73 - QE MET 83 poor 6 58 40 25 3.2-5.5 2676/1643=10, 2946/3.4=8...(4) HG3 ARG 70 - QE MET 383 far 0 100 0 - 6.4-9.6 HG3 ARG 70 - QE MET 83 far 0 100 0 - 6.7-9.3 HB3 ARG 78 - QE MET 383 far 0 100 0 - 7.0-13.8 Violated in 16 structures by 1.41 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.91: H GLN 82 + QE MET 83 OK 91 92 100 99 3.2-5.6 338/1648=64, 335/1649=58...(14) H GLU 85 - QE MET 83 poor 20 99 20 - 5.6-6.8 H GLN 82 - QE MET 383 far 0 92 0 - 7.4-12.3 H GLU 85 - QE MET 383 far 0 99 0 - 7.8-12.4 Violated in 8 structures by 0.23 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 4 assignments used, quality = 0.99: H LEU 84 + QE MET 83 OK 97 100 98 99 3.7-4.9 1080/1636=66...(13) H ARG 78 + QE MET 83 OK 56 87 68 95 2.3-6.7 1026/1645=45...(14) H LEU 84 - QE MET 383 far 0 100 0 - 5.8-10.3 H ARG 78 - QE MET 383 far 0 87 0 - 7.3-11.7 Violated in 11 structures by 0.25 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: * H MET 83 + QE MET 83 OK 93 93 100 100 2.0-4.0 3.0/1640=62, 1068/3.4=54...(16) H MET 83 - QE MET 383 far 0 93 0 - 5.8-10.9 Violated in 3 structures by 0.01 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + QE MET 83 OK 100 100 100 100 4.2-5.9 3.6/1639=84...(12) H GLU 81 - QE MET 383 far 0 100 0 - 6.6-11.7 Violated in 9 structures by 0.20 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.81: * H LYS 80 + QE MET 83 OK 81 81 100 100 2.6-5.3 3.0/1639=97, 5.3/8123=58...(11) H LYS 80 - QE MET 383 lone 0 81 35 1 5.3-10.4 Violated in 1 structures by 0.01 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.98: HD1 TRP 72 + QB ALA 43 OK 98 98 100 100 4.3-4.9 223=93, 50/1632=63...(12) HZ PHE 47 - QB ALA 43 far 0 99 0 - 8.1-8.7 Violated in 20 structures by 0.81 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 2.7-3.1 2.9/1632=68...(10) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.6-7.1 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.64: * H ARG 46 + QB ALA 43 OK 64 65 100 98 4.5-4.7 3.5/1627=69...(10) Violated in 20 structures by 0.19 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 3 out of 3 assignments used, quality = 0.99: * H ALA 43 + QB ALA 43 OK 95 99 100 96 2.0-2.3 697=85, 121/1655=31...(9) H ALA 42 + QB ALA 43 OK 69 97 100 71 4.1-4.4 4.4/697=25, 579/1655=23...(10) HE21 GLN 71 + QB ALA 43 OK 31 100 58 55 3.3-5.2 4.0/1628=27, 192/2.1=25 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 = 0.96: * H ARG 44 + QB ALA 43 OK 96 97 100 99 2.4-2.8 3.7=85, 121/697=52...(13) 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 416 OK 100 100 100 100 1.9-2.7 856=83, 1.7/850=69...(20) QD PHE 92 + QB ALA 116 OK 97 100 100 97 3.6-3.8 2.2/162=54, 3.8/176=38...(14) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 3.0-3.4 176=57, 2.2/162=54...(13) H LEU 96 - QB ALA 116 far 0 83 0 - 8.0-8.6 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.78: * QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.3-2.5 2.2/176=73, 162=71...(20) QD PHE 50 - QB ALA 416 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 416 OK 99 99 100 100 1.8-2.5 850=97, 1.7/856=84...(18) H LEU 122 - QB ALA 116 far 0 85 0 - 8.0-8.3 H GLY 57 - QB ALA 416 far 0 97 0 - 8.1-8.6 H ALA 95 - QB ALA 116 far 0 96 0 - 8.8-9.1 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 8.9-10.1 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 2.8-2.9 1294=94, 533/981=47...(14) H ALA 61 - QB ALA 416 far 0 90 0 - 5.8-6.2 H GLY 94 - QB ALA 116 far 0 100 0 - 9.3-9.5 H GLU 90 - QB ALA 116 far 0 68 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.84: H VAL 119 + QB ALA 116 OK 84 100 100 84 4.7-4.9 584/2.1=39, 582/162=31...(7) H GLN 91 - QB ALA 116 far 0 96 0 - 9.4-9.5 Violated in 20 structures by 0.93 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 416 OK 100 100 100 100 4.9-5.5 889/1619=81, 888/1618=77...(9) H LEU 93 - QB ALA 116 far 0 85 0 - 7.1-7.3 H GLN 64 - QB ALA 416 far 0 93 0 - 8.5-9.0 Violated in 20 structures by 0.52 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 5 assignments used, quality = 1.00: * H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.3 981=88, 533/1294=39...(17) H GLN 59 + QB ALA 416 OK 81 92 93 95 3.4-4.0 840=29, 3.2/8137=24...(16) H GLY 127 - QB ALA 116 far 0 92 0 - 8.0-15.5 H LEU 89 - QB ALA 116 far 0 100 0 - 8.2-8.4 H GLN 101 - QB ALA 116 far 0 99 0 - 9.8-10.1 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 4.5-4.8 1271=97, 3.0/1623=90...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 8.6-8.9 H VAL 88 - QB ALA 116 far 0 60 0 - 9.7-9.9 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 3.3-3.8 2.2/244=73, 233=73...(14) Violated in 19 structures by 0.22 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 81 100 100 2.1-2.8 244=77, 2.2/233=70...(16) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 92 + QB ALA 361 OK 99 100 100 100 3.3-3.5 158=89, 2.2/171=46...(12) QD PHE 50 + QB ALA 61 OK 78 78 100 99 3.5-3.9 2.2/266=69, 277=69...(12) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.67: * QE PHE 50 + QB ALA 61 OK 67 68 100 99 1.8-1.9 266=65, 2.2/277=58...(12) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 6.1-7.3 H GLU 67 - QB ALA 61 far 0 93 0 - 7.7-8.4 Violated in 20 structures by 3.00 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.88: * H ALA 61 + QB ALA 61 OK 88 89 100 99 2.0-2.2 3.1=91, 177/882=40...(12) H LEU 118 - QB ALA 361 far 0 65 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 62 + QB ALA 61 OK 100 100 100 100 2.5-2.9 882=99, 177/892=54...(19) H GLN 64 + QB ALA 61 OK 51 100 73 70 4.5-4.8 2255/2.1=26, 80/277=20...(10) H LEU 93 - QB ALA 361 far 0 98 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 99 4.2-4.4 172/892=71, 2256/2.1=59...(9) H CYS 69 - QB ALA 61 far 0 100 0 - 8.5-9.4 Violated in 20 structures by 0.24 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 83 83 100 100 4.5-4.9 3.6/1605=69, 162/892=52...(14) * H GLU 53 + QB ALA 61 OK 73 78 100 93 2.4-3.5 4.8/244=52, 4.0/1602=44...(6) H GLN 101 - QB ALA 361 far 0 65 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.98: H LEU 96 + QG2 ILE 100 OK 98 98 100 100 5.4-5.7 1188/1609=79...(13) QD PHE 92 + QG2 ILE 100 OK 26 99 28 95 6.1-6.4 148/1609=77, 153/3465=60...(7) HE22 GLN 107 - QG2 ILE 100 poor 17 68 100 26 5.3-5.8 488/1616=19, 1243/456=5...(4) HE22 GLN 59 - QG2 ILE 400 far 0 96 0 - 6.5-9.5 Violated in 20 structures by 0.53 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.99: * H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.7-3.8 4.1=83, 3495/2.1=72...(27) H ARG 103 + QG2 ILE 100 OK 83 89 100 94 4.0-4.4 238/3.2=31, 231/1677=26...(17) Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 101 + QG2 ILE 100 OK 88 89 100 100 5.6-5.9 4.4/1612=70...(11) * H LEU 122 + QG2 ILE 100 OK 86 99 100 87 4.4-4.8 1328/1610=44...(8) HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 7.1-8.8 H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.4-7.8 H GLY 57 - QG2 ILE 400 far 0 78 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.99: * H VAL 104 + QG2 ILE 100 OK 97 99 100 99 3.4-3.7 737/3.2=67, 725/1609=60...(12) H GLY 121 + QG2 ILE 100 OK 76 99 100 77 5.4-5.8 1321/1610=50...(5) H ARG 124 - QG2 ILE 100 far 0 63 0 - 6.2-8.0 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.6-8.1 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 = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.1-3.4 4.3=73, 3494/2.1=70...(21) H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.8-7.2 H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.2-14.0 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 415 OK 100 100 100 100 4.5-5.0 8215/145=60...(12) Violated in 20 structures by 0.42 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 2.7-3.2 165/1688=46, 3320=42...(11) Violated in 1 structures by 0.01 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.57: * QD2 LEU 89 + QB ALA 115 OK 57 65 98 89 1.9-4.3 1287/3.1=33...(15) QD1 LEU 65 - QB ALA 415 far 0 97 0 - 6.3-8.1 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.6-8.8 Violated in 6 structures by 0.36 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.85: QD2 LEU 118 + QB ALA 115 OK 75 81 98 95 4.6-4.6 3937/2.1=33, ~3942=31...(18) * QQG VAL 104 + QB ALA 115 OK 42 78 100 53 1.9-2.2 3580/1688=17...(10) QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.8-5.3 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.6-5.7 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 6.0-6.5 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 6.2-6.9 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 7.0-7.6 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.7-8.2 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-2.3 2.3/3686=56, 3887/2.1=56...(20) HG LEU 89 + QB ALA 115 OK 84 89 100 94 3.8-4.8 2.1/1680=84, ~1287=28...(8) HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.9-9.5 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.5-8.4 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.6-8.2 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 8 assignments used, quality = 0.99: HB3 PRO 112 + QB ALA 115 OK 88 100 100 88 4.7-4.9 2.3/3742=62, 144/1687=23...(7) * HB3 PRO 109 + QB ALA 115 OK 73 73 100 99 2.9-3.0 1283/3.1=51, 3686=48...(17) HG LEU 118 + QB ALA 115 OK 72 73 100 98 3.7-3.8 2.1/1681=48, ~3942=38...(15) HB2 LEU 93 - QB ALA 115 poor 17 83 33 63 4.5-5.2 3.0/1684=20, 3.2/3253=18...(8) HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-6.3 QB ALA 61 - QB ALA 415 far 0 89 0 - 6.6-7.3 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.6-8.2 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 3 out of 7 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.6-2.9 1.8/3686=58, 3704/3.1=50...(20) * HG LEU 93 + QB ALA 115 OK 76 100 100 76 3.4-3.8 2.1/3253=24, 2.1/3252=22...(11) HB VAL 104 + QB ALA 115 OK 27 60 100 44 3.6-3.8 1.9/1681=28...(4) HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.1-6.7 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.3-8.9 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.0-10.4 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 4 out of 9 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 98 100 100 98 3.7-3.7 3859/3.1=50, 5.0=34...(20) * HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 2.6-3.0 2.3/3686=51, 2.3/1686=43...(16) HB2 LEU 118 + QB ALA 115 OK 93 100 100 93 4.6-4.7 3.2/1681=36, 8118/2.1=27...(14) HB2 PRO 112 + QB ALA 115 OK 54 85 70 91 4.8-5.0 2.3/3742=62, 1.8/1683=25...(11) QB GLN 105 - QB ALA 115 far 0 78 0 - 6.8-7.3 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.8-7.7 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.3-7.9 QB GLN 59 - QB ALA 415 far 0 99 0 - 8.2-8.6 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.5-10.0 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 4.2-4.6 3.0/3686=70, 1.8/3671=64...(16) Violated in 3 structures by 0.01 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: * QD PHE 92 + QB ALA 115 OK 99 100 100 99 2.2-2.5 145=81, 2.2/1688=65...(19) HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.2-7.1 H LEU 96 - QB ALA 115 far 0 95 0 - 6.4-6.6 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 6.7-7.3 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 2.3-2.7 180=77, 2.2/1687=70...(15) QD PHE 50 - QB ALA 415 far 0 71 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 96 97 100 99 4.3-4.5 534/3.1=72, 1279/1680=48...(15) H LEU 118 + QB ALA 115 OK 82 92 100 90 4.6-4.6 574/1295=58, 586/2.1=38...(8) H ALA 61 - QB ALA 415 far 0 60 0 - 8.9-9.4 H ARG 123 - QB ALA 115 far 0 93 0 - 9.4-10.1 Violated in 17 structures by 0.02 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.08 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 - 8.0-8.2 H GLY 128 - QB ALA 115 far 0 92 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 116 + QB ALA 115 OK 100 100 100 100 2.7-2.8 982=100, 565/3.1=54...(18) H LEU 89 - QB ALA 115 far 0 100 0 - 6.3-6.5 H GLN 101 - QB ALA 115 far 0 99 0 - 7.4-7.8 H GLN 59 - QB ALA 415 far 0 95 0 - 7.9-8.3 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 4.7-4.8 3.6/3742=81, 543/3.1=74...(13) * H GLY 110 + QB ALA 115 OK 89 90 100 99 4.3-4.7 4.3/3686=64, 537/1263=61...(12) H VAL 88 - QB ALA 115 far 0 71 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.1-4.1 533/1695=76, 983=59...(13) H GLY 127 - QB ALA 117 far 4 81 5 - 4.6-14.6 H GLN 59 - QB ALA 63 far 0 45 0 - 6.6-6.8 H LEU 68 - QB ALA 63 far 0 64 0 - 6.6-7.0 H GLN 59 - QB ALA 417 far 0 81 0 - 7.3-7.9 Violated in 20 structures by 0.31 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.90: H LEU 118 + QB ALA 117 OK 90 97 100 92 2.8-2.9 1304=79, 574/1695=61 H GLU 114 - QB ALA 117 far 0 93 0 - 4.7-4.8 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.1-9.7 H GLU 85 - QB ALA 363 far 0 31 0 - 9.5-10.5 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 2 assignments used, quality = 0.97: * H ALA 117 + QB ALA 117 OK 97 100 100 98 2.1-2.2 1296=91, 574/1694=41...(7) H ALA 61 - QB ALA 63 far 0 40 0 - 4.6-4.8 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 12 assignments used, quality = 0.47: * HA GLU 113 + QB ALA 117 OK 47 49 100 95 4.9-5.0 575/3.1=59, 1623/4.6=54...(7) QA GLY 128 - QB ALA 117 far 4 43 10 - 2.1-14.7 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.8-7.0 QA GLY 128 - QB ALA 363 far 0 78 0 - 7.0-21.7 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.4-7.5 HA GLU 81 - QB ALA 363 far 0 89 0 - 7.8-10.2 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 8.0-8.6 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 8.2-14.1 HA GLU 113 - QB ALA 363 far 0 87 0 - 8.9-9.5 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.3-9.4 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 9.4-9.5 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 9.9-10.1 Violated in 20 structures by 0.68 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + QB ALA 63 OK 98 99 100 99 2.6-2.8 911=88, 180/900=44...(13) H LEU 62 + QB ALA 63 OK 75 92 100 81 4.1-4.3 176/900=41, 876/2.1=31...(8) H LEU 62 - QB ALA 417 far 0 54 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.91: * H LEU 65 + QB ALA 63 OK 79 81 100 98 4.3-4.4 934=75, 4.6/911=48...(10) H ARG 66 + QB ALA 63 OK 59 68 100 86 4.8-5.0 2319/2.1=50, 4.6/934=40...(6) Violated in 20 structures by 0.11 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 3 assignments used, quality = 0.84: * H ALA 63 + QB ALA 63 OK 66 73 100 89 2.0-2.0 3.0=71, 180/911=29...(7) H ALA 117 + QB ALA 117 OK 54 61 100 88 2.1-2.2 1296=68, 574/3.7=30...(7) H HIS 51 - QB ALA 63 far 0 65 0 - 9.9-10.8 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; 4.31 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 2.4-2.4 817=97, 153/3.0=48...(9) H HIS 51 - QB ALA 55 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 2 out of 3 assignments used, quality = 0.92: * H ALA 55 + QB ALA 55 OK 81 81 100 100 2.2-2.2 3.0=100 H GLU 54 + QB ALA 55 OK 60 90 100 67 4.2-4.4 4.6/1709=26, ~2117=17...(8) H GLU 53 - QB ALA 55 far 0 65 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.83: * HB2 GLU 53 + QB ALA 55 OK 83 97 98 88 2.7-2.9 2.5/1710=62...(9) QB ARG 123 - QB ALA 355 far 0 97 0 - 6.3-8.0 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 6.6-15.8 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 8.8-17.4 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.98: * QG GLU 53 + QB ALA 55 OK 98 99 100 99 3.2-3.8 2077=90, 2.5/1709=60...(11) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.9-8.0 Violated in 6 structures by 0.04 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 395 OK 99 99 100 100 3.5-4.0 2.1/1712=77, 281/278=70...(12) Violated in 0 structures by 0.00 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 395 OK 97 98 100 99 3.1-4.3 2.1/1711=65, 284/278=61...(9) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.3-8.7 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.7-8.0 Violated in 3 structures by 0.05 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + QB ALA 395 OK 99 100 100 99 1.7-1.8 2059=61, 2.3/327=59...(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 395 OK 97 97 100 100 5.1-5.9 2.6/278=94, 2012=82...(8) HB2 PHE 47 - QB ALA 395 far 0 100 0 - 8.7-9.3 Violated in 20 structures by 0.78 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.98: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.4-4.5 3.5/1111=79, 4.8=74...(11) HD2 PRO 97 - QB ALA 95 far 6 81 8 - 5.8-5.9 HA LEU 62 - QB ALA 395 far 0 90 0 - 6.0-7.0 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 7.9-8.5 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.4-10.3 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.7-10.1 Violated in 20 structures by 0.07 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.61: * HA PHE 92 + QB ALA 95 OK 61 63 100 97 2.5-2.7 3232=43, 3.6/1726=32...(15) HA GLU 90 - QB ALA 95 far 0 89 0 - 7.2-7.4 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.6-9.8 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 4 assignments used, quality = 0.96: HA PHE 50 + QB ALA 395 OK 85 90 95 99 5.3-5.8 81/278=72, 3.0/1714=54...(9) HA TYR 52 + QB ALA 395 OK 73 73 100 99 2.8-3.6 2.5/1713=78, 2.9/1727=72...(8) HA GLN 64 - QB ALA 395 far 0 100 0 - 9.3-9.9 HA ALA 63 - QB ALA 395 far 0 73 0 - 9.7-10.5 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 = 0.90: HA HIS 51 + QB ALA 395 OK 90 100 100 90 3.1-3.4 3.0/8174=54, 151/1727=53...(4) Violated in 1 structures by 0.01 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.95: * HE22 GLN 91 + QB ALA 95 OK 95 99 100 96 2.4-3.7 1.7/1720=78, 1162=45...(5) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.61: * HE21 GLN 91 + QB ALA 95 OK 61 65 100 94 3.0-4.5 1.7/1719=74, ~446=31...(7) HE22 GLN 101 - QB ALA 95 far 5 93 5 - 5.3-5.8 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.4-9.1 Violated in 7 structures by 0.12 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 95 98 100 97 2.5-3.0 3.7=82, 4.6/1111=37...(11) * QD PHE 92 + QB ALA 95 OK 66 68 100 97 2.6-2.8 2.2/160=48, 3.7/1716=42...(14) HE22 GLN 59 - QB ALA 395 far 0 57 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 395 OK 100 100 100 100 2.2-3.1 278=97, 2.2/267=49...(14) * QE PHE 92 + QB ALA 95 OK 68 78 100 87 3.7-3.9 160=36, 2.2/1721=24...(12) HD2 HIS 51 - QB ALA 395 far 0 97 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.93: * H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.2 3.0=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 5.1-5.4 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 7.1-9.5 H GLY 57 - QB ALA 395 far 0 96 0 - 8.3-8.7 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 8.6-10.7 H PHE 47 - QB ALA 395 far 0 78 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.3-4.4 1177=80, 431/1111=75...(14) H ALA 61 - QB ALA 395 far 0 81 0 - 6.4-7.2 H GLU 90 - QB ALA 95 far 0 81 0 - 8.0-8.2 Violated in 20 structures by 0.25 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 4.7-4.8 3.6/1716=79, 3.0/3274=77...(16) H LEU 62 - QB ALA 395 far 2 68 3 - 6.3-7.0 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 7.1-7.9 H GLN 64 - QB ALA 395 far 0 89 0 - 7.9-8.5 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 395 OK 100 100 100 100 1.9-2.4 792=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 4.5-4.7 2.9/1716=93, 426/1111=70...(12) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.71: HB3 ARG 78 + QG2 VAL 77 OK 71 98 75 96 2.8-6.7 3.0/1730=59, 2776/2.1=46...(12) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 5.7-8.7 HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 8.0-11.0 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.1-11.5 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 8.1-11.6 Violated in 18 structures by 1.21 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 10 assignments used, quality = 0.61: HG2 ARG 78 + QG2 VAL 77 OK 61 85 80 90 1.9-5.9 3.0/1729=40...(14) QE MET 83 - QG2 VAL 77 poor 17 73 23 - 2.5-7.3 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.9-9.1 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 6.4-9.3 QE MET 83 - QG2 VAL 377 far 0 73 0 - 7.0-11.0 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.3-12.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 7.7-10.2 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 9.4-12.8 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 9.9-12.0 Violated in 6 structures by 0.58 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.89: QB GLU 76 + QG2 VAL 77 OK 89 100 90 99 3.3-5.2 2.5/8159=54, 2.5/1736=47...(14) QB GLN 82 - QG2 VAL 77 far 2 99 3 - 5.0-8.1 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.4-7.0 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.6-8.5 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 9.0-13.4 QG PRO 75 - QG2 VAL 377 far 0 99 0 - 9.1-12.6 Violated in 20 structures by 0.99 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 4 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 - 6.2-9.8 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 8.0-11.7 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.8-12.3 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 2 76 3 - 5.3-9.9 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 9.1-11.5 Violated in 20 structures by 3.46 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.88: HD2 PRO 75 + QG2 VAL 77 OK 88 99 90 99 4.6-6.8 310/1741=60, 304/1737=59...(6) HA GLN 71 - QG2 VAL 77 lone 9 63 70 20 5.5-7.3 313/1739=19 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.3-9.9 Violated in 20 structures by 0.47 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.8-5.3 2.5/1731=81, 3.5/1737=74...(9) HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 7.1-9.5 HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.0-12.8 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.2-12.0 Violated in 20 structures by 0.80 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.9-3.3 1016/2.1=52, 3.9=51...(16) Violated in 2 structures by 0.01 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: * H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.9-4.3 1024/2.1=57, 295/1737=57...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 8.1-11.9 Violated in 5 structures by 0.19 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.78: H ARG 74 + QG2 VAL 77 OK 78 98 88 91 4.5-7.1 1004=60, 292/1741=50...(5) Violated in 18 structures by 0.51 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 3.5-4.9 294/1737=76, 3.4/1731=66...(12) Violated in 4 structures by 0.09 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 2.2-2.3 3.2=88, 3.0/931=43...(21) QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.8-2.7 3465=81, 1609/2.1=63...(29) QD1 LEU 93 - QD2 LEU 96 far 7 73 10 - 4.3-6.7 QD1 LEU 118 - QD2 LEU 96 far 2 81 3 - 4.3-6.3 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.9-7.3 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 2.1-2.8 3949=100, 3951/2.1=70...(15) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 9.0-9.6 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 5 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 396 OK 37 98 43 89 4.4-5.1 244/252=41, 233/240=36...(9) HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 6.4-8.4 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.6-8.6 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.18 A): 4 out of 7 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 100 100 100 100 3.6-4.6 4062/2.1=62, 3.0/1752=47...(33) HG3 GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.2-5.3 4092/2.1=65, 4090/3.2=54...(26) HB3 PRO 58 + QD2 LEU 396 OK 91 93 100 98 2.4-3.5 2140/1753=52...(12) HB3 PRO 97 + QD2 LEU 96 OK 65 68 95 100 5.2-5.7 3.0/3327=64, 2.3/1748=64...(18) QB GLU 99 - QD2 LEU 96 far 0 92 0 - 6.4-7.5 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.4-13.6 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.9-4.5 2.3/3327=80, 2.3/3413=77...(23) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 6.2-9.7 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 9.1-13.2 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.9-10.9 Violated in 2 structures by 0.04 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 396 OK 100 100 100 100 3.1-4.1 2.3/252=88, 2060=78...(16) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.97: * HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.9-2.5 3413=66, 1.8/3327=66...(27) HD3 PRO 58 + QD2 LEU 396 OK 55 97 68 84 4.7-5.5 2156/1753=41...(8) HA GLU 54 - QD2 LEU 396 poor 18 65 40 67 4.7-5.9 2183/240=31, 40/252=26...(7) HA VAL 104 - QD2 LEU 96 far 2 99 3 - 5.1-7.5 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 6.7-7.5 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.5-8.7 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.3-8.7 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.1-10.5 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 9.6-12.1 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 2.3-4.7 3500/2.1=95, 3502=82...(28) 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 1.8-1.9 3949/2.1=71, 2.1/1754=66...(23) 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 1.8-3.5 2.1/1753=68, 3319/2.1=67...(19) 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 6 assignments used, quality = 1.00: * HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG GLU 54 + QG2 VAL 419 OK 32 100 53 61 2.9-6.8 2190/238=27, 243/250=26...(7) HG2 PRO 58 - QG2 VAL 419 far 7 100 8 - 3.4-5.4 HG2 PRO 97 - QG2 VAL 119 far 2 87 3 - 4.3-5.3 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 8.7-11.4 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.74: * QD ARG 123 + QG2 VAL 119 OK 74 85 90 97 1.9-5.6 4025=84, 4027/1761=42...(6) Violated in 8 structures by 0.40 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 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 3 out of 7 assignments used, quality = 0.99: HD3 PRO 58 + QG2 VAL 419 OK 86 93 93 100 3.0-5.7 2156=71, 1.8/2145=55...(16) HD2 PRO 97 + QG2 VAL 119 OK 83 97 100 86 3.3-4.0 3413/1753=44...(7) HA GLU 54 + QG2 VAL 419 OK 44 100 55 80 4.0-6.7 2183/238=52, 2184/250=38...(6) QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.1-12.7 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.6-9.2 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.1-13.2 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.6-11.9 Violated in 2 structures by 0.00 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.93: * HA ALA 116 + QG2 VAL 119 OK 93 93 100 100 2.7-4.4 3960/2.1=80, 3959/2.1=62...(13) HA ALA 115 - QG2 VAL 119 poor 18 68 45 58 4.1-6.8 3.6/980=21, 3883/2.1=19...(6) HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.7-10.0 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 7.7-8.7 Violated in 12 structures by 0.23 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.90: HA LEU 96 + QG2 VAL 119 OK 78 85 100 92 4.2-4.7 4.1/1753=54, 4.1/1754=54...(9) HD2 PRO 58 + QG2 VAL 419 OK 55 99 55 100 4.1-6.5 1.8/2156=72, 2145=70...(14) HA GLU 114 - QG2 VAL 119 far 0 100 0 - 7.2-9.3 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 7.2-7.9 Violated in 16 structures by 0.17 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 3.6-5.4 3.0/806=66, 4027/4025=55...(12) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.1-12.2 Violated in 8 structures by 0.54 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; 2.82 A): 2 out of 2 assignments used, quality = 0.95: * HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 72 100 100 72 3.2-4.0 2.1/1768=41, 3.0/894=28...(6) Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.4-4.6 2183/236=73, 813/818=61...(10) HD3 PRO 58 + QG2 THR 56 OK 76 81 100 94 5.3-5.5 4.8/827=61, 859/865=50...(5) QA GLY 128 - QG2 THR 356 far 5 100 5 - 5.7-18.6 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 8.3-9.6 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 3.0-3.7 2229=72, 1.8/2231=68...(17) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.5-6.6 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.8-10.3 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 100 100 100 100 1.8-1.9 2078=71, 2.5/2081=45...(17) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 2.0-3.5 1.8/2233=62, 2236=56...(19) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.6-6.9 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.4-10.0 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.7-10.5 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 1.9-2.0 2233=72, 1.8/2236=61...(18) * HB2 GLU 53 + QG2 THR 56 OK 77 78 100 98 2.2-3.7 2.5/2078=51, 1.8/2081=51...(14) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.6-5.8 QB ARG 123 - QG2 THR 356 far 0 78 0 - 7.6-8.5 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 3 assignments used, quality = 0.75: * QB ALA 61 + QG2 THR 56 OK 75 76 100 99 2.9-3.6 1600=71, 3.1/894=47...(11) HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 8.3-16.1 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 9.8-12.9 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 3.3-4.4 236=100, 233/1768=83...(10) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 3.0-5.4 928=93, 1.7/1772=93...(7) HZ PHE 92 - QG2 THR 356 far 0 65 0 - 7.2-7.6 Violated in 19 structures by 0.90 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - QG2 THR 56 far 0 76 0 - 10.0-10.4 Violated in 20 structures by 5.16 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.71: * HE21 GLN 64 + QG2 THR 56 OK 71 76 100 94 3.9-4.1 1.7/1770=55, 919=41...(9) Violated in 20 structures by 0.36 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: * H THR 56 + QG2 THR 56 OK 60 60 100 100 2.4-2.5 4.1=74, 3.0/704=72...(13) H ALA 63 - QG2 THR 56 far 0 89 0 - 5.8-6.2 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.98: * H LEU 62 + QG2 THR 56 OK 90 90 100 99 5.1-5.6 3.7/1768=81, 173/894=76...(8) H GLN 64 + QG2 THR 56 OK 83 99 100 83 5.8-6.1 388/1770=51, 6.8/1772=38...(6) Violated in 5 structures by 0.01 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 98 100 100 98 4.9-5.1 4.6/2081=51, 4.6/2582=51...(9) * H GLU 53 + QG2 THR 56 OK 94 95 100 99 3.0-3.2 801/2078=61, 4.1/2081=57...(10) 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 3.6-3.9 865=97, 862/2233=67...(11) 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 6 assignments used, quality = 1.00: * QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 26 39 100 66 1.9-2.0 2972/2973=35...(12) QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 4.8-6.4 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 7.0-8.2 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.39 A): 3 out of 6 assignments used, quality = 1.00: *?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.0 1894=78, 1895/2.1=75...(15) QD2 LEU 87 + QD2 LEU 373 OK 87 87 100 100 2.1-2.3 3134=87, 8229/2.1=69...(23) QD2 LEU 87 + QD2 LEU 73 OK 47 87 90 60 3.6-4.7 1097/1101=27...(9) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 9.1-9.7 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.23: ?HB3 LEU 73 + QD2 LEU 73 OK 23 87 100 26 1.9-2.0 998/1001=10, 853/2.1=9...(4) HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 4 out of 13 assignments used, quality = 0.99: HB2 LEU 86 + QD2 LEU 73 OK 96 98 100 99 3.0-4.3 3055/3068=60...(17) QE MET 83 + QD2 LEU 73 OK 57 100 58 99 2.5-5.4 8122/3.2=59, 2937=57...(20) QB LEU 84 + QD2 LEU 373 OK 24 87 28 99 4.5-5.4 2938=48, 2.5/3067=42...(21) QE MET 83 + QD2 LEU 373 OK 21 100 30 69 3.8-7.3 1636/3067=41, 2937=14...(8) HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 4.9-9.6 QB LEU 84 - QD2 LEU 73 far 0 87 0 - 6.0-7.1 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.0-8.1 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 6.2-7.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.8-7.6 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.1-9.4 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 9.1-12.7 HG2 ARG 70 - QD2 LEU 373 far 0 62 0 - 9.4-12.5 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.9-11.3 Violated in 10 structures by 0.15 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.5-3.1 238=92, 3061/3068=47...(33) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 5.8-8.7 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 7.6-9.0 HD2 ARG 70 - QD2 LEU 373 far 0 99 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 3.4-4.6 2973=91, 3062/3068=64...(19) HA MET 83 - QD2 LEU 373 far 0 92 0 - 6.4-7.3 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 9.2-10.6 Violated in 10 structures by 0.15 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.89: HA LEU 86 + QD2 LEU 73 OK 89 89 100 100 5.3-6.5 4.0/3068=88, 3.0/1101=86...(8) HA LEU 86 - QD2 LEU 373 far 0 89 0 - 8.3-8.8 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 8.8-9.7 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.9-9.3 Violated in 20 structures by 0.85 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.12 A): 2 out of 6 assignments used, quality = 0.98: HD1 TRP 72 + QD2 LEU 73 OK 95 96 100 100 4.4-5.5 227=88, 225/3068=60...(12) H LEU 86 + QD2 LEU 73 OK 54 72 75 99 4.9-5.8 1101=73, 4.6/3068=51...(12) HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.6-7.0 H LEU 86 - QD2 LEU 373 far 0 72 0 - 6.8-7.3 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 8.7-10.1 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 9.8-11.5 Violated in 20 structures by 0.61 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 4 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.6-3.3 198=99, 2.5/207=74...(22) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.8-3.2 2.5/198=76, 2.4/218=70...(19) H TRP 72 + QD2 LEU 73 OK 46 70 68 98 5.4-5.9 4.6/106=50, 1341=48...(12) QE PHE 47 + QD2 LEU 73 OK 33 100 60 56 5.5-6.1 318/8186=24, 1926/2.1=18...(5) HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 5.9-7.5 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 6.5-8.1 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 8.1-9.4 H GLU 67 - QD2 LEU 73 far 0 87 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 373 OK 100 100 100 100 5.4-5.9 1106/3134=77...(8) H LEU 87 + QD2 LEU 73 OK 99 100 100 100 4.3-5.6 359/1101=72...(11) H ARG 46 - QD2 LEU 73 far 0 67 0 - 9.9-11.0 Violated in 12 structures by 0.10 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.9-4.1 106=99, 1928/2.1=77...(18) H ARG 78 - QD2 LEU 73 far 0 59 0 - 7.0-8.1 H LEU 73 - QD2 LEU 373 far 0 99 0 - 8.6-10.0 Violated in 18 structures by 0.09 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.99: * H ARG 74 + QD2 LEU 73 OK 99 99 100 100 4.6-5.1 4.9=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.6-9.7 H ARG 74 - QD2 LEU 373 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 3.2-4.4 262=95, 2.8/198=88...(18) HE1 TRP 72 - QD2 LEU 373 far 0 98 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.71 A): 2 out of 4 assignments used, quality = 0.96: * H ALA 42 + QB ALA 42 OK 91 100 100 91 2.0-2.2 700=87, 4.4/698=17...(5) H ALA 43 + QB ALA 42 OK 58 78 100 74 2.3-2.9 698=42, 4.4/700=20...(7) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.8-8.4 H VAL 119 - QB ALA 102 far 0 43 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.57: H GLN 101 + QB ALA 102 OK 57 61 100 93 4.3-4.5 457/3.0=65, 3438/3448=36...(8) H GLY 127 - QB ALA 102 far 0 52 0 - 7.6-18.6 H LEU 68 - QB ALA 42 far 0 100 0 - 9.8-10.6 Violated in 20 structures by 0.37 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.98: * H ARG 103 + QB ALA 102 OK 97 97 100 100 2.8-2.9 242=97, 2.9/3558=41...(12) H ILE 100 + QB ALA 102 OK 48 100 80 61 4.6-4.8 230/3.0=25, ~3497=13...(7) H TRP 72 - QB ALA 42 far 0 47 0 - 7.0-7.7 QE PHE 47 - QB ALA 42 far 0 67 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.97: * H ALA 102 + QB ALA 102 OK 97 99 100 99 2.1-2.2 1210=96, 4.5/242=25...(11) H LEU 45 - QB ALA 42 far 0 47 0 - 4.5-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 3 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + QB ALA 102 OK 100 100 100 100 4.5-4.9 1.8/4091=53, 4097=48...(16) QG GLN 105 + QB ALA 102 OK 77 78 100 98 3.6-5.2 ~1587=55, 4.3/1218=42...(10) * HB2 PRO 98 + QB ALA 102 OK 59 81 100 74 4.2-4.6 2.3/3448=56, ~3437=32, ~484=11 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.7-10.8 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 8 assignments used, quality = 0.88: * QD ARG 46 + QB ALA 42 OK 71 99 100 71 2.5-3.1 694/3.7=41, 1580/2.1=35...(5) QD ARG 103 + QB ALA 102 OK 59 66 100 89 4.7-5.5 3560/242=64...(3) HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.4-7.9 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 8.1-8.3 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.2-11.9 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.4-13.1 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.6-10.2 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 10.0-10.4 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 5 assignments used, quality = 0.63: * HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.8 4.0=100 QG ARG 108 - HD3 ARG 44 far 0 100 0 - 8.6-12.5 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 8.9-10.4 HB3 ARG 78 - HD3 ARG 44 far 0 100 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: * HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.94: * HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.4-3.2 4.0=100 QD1 LEU 73 + HD3 ARG 44 OK 31 100 40 77 5.8-7.4 195/186=52, 206/1833=19...(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 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: * HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.2-12.7 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: * HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 6.3-8.6 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 7.7-12.9 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.4-12.7 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 5 assignments used, quality = 0.71: * HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.7-3.7 4.0=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 7.4-10.4 QG ARG 108 - HD2 ARG 44 far 0 100 0 - 8.8-12.0 HB3 ARG 78 - HD2 ARG 44 far 0 100 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 poor 11 87 25 53 5.9-6.8 1151/3.0=21, 261/1360=19...(4) Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.01 A): 3 out of 3 assignments used, quality = 1.00: * HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.4-2.6 3.0=100 QB PRO 40 + HB2 ARG 44 OK 57 100 100 57 4.1-5.1 1812/1.8=26, 251/1360=16...(5) HB3 TRP 72 + HB2 ARG 44 OK 56 68 100 83 3.4-4.2 5.3/1360=42, 2643/4.1=23...(7) Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.98: * HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.7-3.7 4.0=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 7.2-10.7 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.97: * HB3 PHE 47 + HA ARG 44 OK 97 100 100 97 2.5-2.8 1.8/1810=69, 4.0/1846=53...(9) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.96: * HB2 PHE 47 + HA ARG 44 OK 95 99 100 96 3.5-4.2 1.8/1809=71, 674/1846=49...(9) QD ARG 46 + HA ARG 44 OK 26 71 58 63 6.0-6.5 5.3/663=41, 712/3.0=20...(5) HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 8.0-8.9 HG3 ARG 78 - HB3 ARG 44 far 0 85 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.89 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.7-3.0 3.0=100 * QB PRO 40 + HB3 ARG 44 OK 72 100 98 74 4.6-6.4 1567/226=44, 1807/1.8=21...(7) HB3 TRP 72 + HB3 ARG 44 OK 61 68 100 90 4.8-5.6 3.9/226=52, 703/708=22...(9) Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.4-3.2 4.0=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 7.9-8.6 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 9.9-14.0 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 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: * HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 86 - HD2 ARG 44 far 8 85 10 - 5.3-8.9 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 6.5-8.4 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 7.7-10.6 QE MET 83 - HD2 ARG 44 far 0 63 0 - 9.6-12.5 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 9.7-11.6 Violated in 20 structures by 2.05 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QB GLN 82 - HD2 ARG 44 far 0 78 0 - 9.4-13.5 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 9.9-11.8 Violated in 20 structures by 5.63 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.18 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 8.5-11.0 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 9.0-14.7 Violated in 20 structures by 4.38 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 2.4-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 57 73 100 77 5.1-6.7 195/199=54, 261/263=23...(5) Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.45 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 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.24 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 7.5-8.3 HG3 ARG 78 - HG3 ARG 44 far 0 85 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.87: QB ALA 43 + HG3 ARG 44 OK 78 85 100 92 4.4-5.8 3.7/707=67, 1361/263=44...(7) HG LEU 45 + HG3 ARG 44 OK 42 71 78 76 5.4-7.3 5.3/692=48, 1825/3.0=29...(4) QG ARG 48 - HG3 ARG 44 lone 4 63 98 7 3.1-5.8 1988/199=4, 1825/3.0=2 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.3-10.9 Violated in 5 structures by 0.06 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 4.5-5.0 1655/4.1=75, 1651/226=53...(10) HG LEU 45 + HB3 ARG 44 OK 82 95 100 87 3.3-5.0 1949/4.6=62, 3.0/152=30...(5) QG ARG 48 - HB3 ARG 44 lone 5 90 73 7 3.9-6.6 748/147=5, 1824/3.0=2 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 8.1-11.2 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 4 assignments used, quality = 0.99: * HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.4-2.8 3.0=100 HB2 CYS 69 - HG3 ARG 44 lone 11 92 68 18 5.6-7.3 1149/4.0=11, 2550/199=7 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 8.2-11.6 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 3 assignments used, quality = 1.00: * HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-2.7 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 57 68 100 84 3.8-5.3 5.3/263=39, 6.5/199=34...(7) QB PRO 40 + HG3 ARG 44 OK 21 100 38 55 3.7-6.9 1812/3.0=20, 1807/3.0=17...(5) 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 2.2-2.8 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.0-3.4 4.0=100 HB3 TRP 72 + HG2 ARG 44 OK 35 68 90 58 3.2-6.2 1827/1.8=25, 2643/5.0=18...(4) QB PRO 40 - HG2 ARG 44 far 10 100 10 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 2 98 3 - 5.4-8.4 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 8.5-13.2 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.68: * HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 100 2.9-5.7 2.6/1836=76, 648/2.9=71...(9) H LEU 86 - HD3 ARG 44 far 0 95 0 - 7.5-10.6 HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 7.6-10.7 Violated in 1 structures by 0.02 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.95: * HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 3.5-5.3 186=87, 185/1.8=81...(12) HH2 TRP 72 + HD3 ARG 44 OK 60 92 65 100 4.2-6.8 2.5/186=91, 184/1.8=83...(9) QE PHE 47 - HD3 ARG 44 far 9 93 10 - 5.2-8.2 Violated in 7 structures by 0.04 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.71: * H ARG 44 + HD3 ARG 44 OK 71 71 100 100 4.5-5.7 715/4.0=79, 3.0/1149=69...(9) Violated in 1 structures by 0.01 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 2.6-4.8 2.8/186=94, 2.6/1832=72...(14) 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 17 99 100 17 3.1-6.2 303/3.0=16 Violated in 20 structures by 0.51 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.12 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 89 92 98 100 4.2-6.1 2.5/185=74, 184=74...(6) * HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 3.0-5.4 186/1.8=86, 185=72...(10) QE PHE 47 - HD2 ARG 44 far 16 93 18 - 4.7-7.5 Violated in 1 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 3.0-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-2.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.86: HD1 TRP 72 + HA ARG 44 OK 86 87 100 100 4.5-5.4 54/3.0=74, 226/3.0=58...(14) HZ PHE 47 - HA ARG 44 far 0 92 0 - 7.4-7.6 Violated in 6 structures by 0.04 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.24 A): 3 out of 3 assignments used, quality = 1.00: HZ2 TRP 72 + HA ARG 44 OK 99 99 100 99 6.1-6.5 199/4.0=71, 186/5.4=58...(10) * QE PHE 47 + HA ARG 44 OK 86 97 100 88 5.4-5.6 4.5/1809=56, 4.5/1810=47...(6) H TRP 72 + HA ARG 44 OK 69 95 100 73 5.0-5.7 6.0/1842=41...(7) Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: * H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.89: * H ARG 44 + HA ARG 44 OK 89 89 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 47 + HA ARG 44 OK 99 100 100 99 3.5-3.9 397/663=73, 4.0/1809=62...(8) 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 4.3-4.9 663=99, 126/3.6=92...(8) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.3-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-2.8 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 = 0.95: H LEU 45 + HG2 ARG 44 OK 95 100 100 95 3.3-4.3 692/1.8=84, 124/5.0=62, ~147=14 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 362 OK 100 100 100 100 4.9-5.7 147/779=80, 8289/2368=70...(12) H PHE 50 - HA LEU 45 far 0 52 0 - 6.3-6.8 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.9-9.9 HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.0-8.0 H LEU 96 - HA LEU 362 far 0 92 0 - 8.8-10.4 H PHE 50 - HA LEU 62 far 0 71 0 - 9.3-10.2 Violated in 20 structures by 0.63 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 99 4.8-5.2 198/1783=87...(10) H TRP 72 + HA LEU 73 OK 95 96 100 100 4.8-4.9 291/3.5=79, 315/3.0=74...(7) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.1-8.7 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; 4.94 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 74 + HA LEU 73 OK 99 99 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: * H LEU 118 + HA LEU 118 OK 73 73 100 100 2.9-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.74: * H GLY 121 + HA LEU 118 OK 74 78 100 95 3.3-3.5 619=77, 1318/4004=31...(6) H GLY 128 - HA LEU 118 far 0 100 0 - 5.9-13.8 H VAL 104 - HA LEU 118 far 0 78 0 - 7.0-7.2 H ALA 115 - HA LEU 118 far 0 100 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: * HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 3.2-4.3 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; 5.16 A): 1 out of 3 assignments used, quality = 0.77: * HE21 GLN 91 + HA GLN 91 OK 77 81 100 96 1.9-4.3 5.6=76, 1.7/1858=75...(4) HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.8-8.3 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.97: * H ALA 95 + HA GLN 91 OK 97 100 100 98 4.4-4.5 426/3.6=64, 431/1861=53...(6) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.95: * H GLY 94 + HA GLN 91 OK 91 100 100 91 3.7-3.8 430/3.6=48, 435=47...(5) H GLU 90 + HA GLN 91 OK 47 63 100 76 5.3-5.4 403/3.0=45, ~1157=28...(4) Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: * H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 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 = 0.88: * H LEU 93 + HA GLN 91 OK 88 92 100 96 4.6-4.7 421/3.6=79, 439/1860=51...(4) Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 3.3-3.7 1188/3332=69...(15) QD PHE 92 + HA LEU 93 OK 93 93 100 100 4.2-4.4 148/3332=63, 4.6/428=46...(19) HE22 GLN 59 - HA LEU 393 far 0 87 0 - 9.6-11.2 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 3 assignments used, quality = 1.00: * H ALA 95 + HA LEU 93 OK 100 100 100 100 4.1-4.3 431/3.6=89, 1111/3274=82...(19) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 4.8-5.0 1199/3.0=71...(11) HE21 GLN 59 - HA LEU 393 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.96: * H GLY 94 + HA LEU 93 OK 96 96 100 100 3.6-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.3-7.4 H ALA 117 - HA LEU 93 far 0 100 0 - 9.2-9.4 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 1 assignment used, quality = 1.00: * H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 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 - 6.3-6.7 Violated in 20 structures by 2.26 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 3.1-3.8 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 2.3-3.6 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 2.2-2.6 883=99, 885/1.8=73...(14) * H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-3.6 685=91, 687/1.8=45...(17) H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.9-5.3 H LEU 93 - HB2 LEU 362 far 0 98 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: * H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.4-3.9 665=91, 667/1.8=81...(10) 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 = 1.00: * HA GLN 59 + HB3 LEU 62 OK 100 100 100 100 4.3-4.8 2196/3.2=57, 877/885=55...(18) HA PRO 112 - HB3 LEU 362 far 0 76 0 - 6.2-7.3 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 6.8-8.0 HA GLN 82 - HB3 LEU 362 far 0 100 0 - 8.2-9.5 Violated in 20 structures by 0.63 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.7-3.4 1873/1.8=77, 2198=63...(18) * HA ARG 46 + HB2 LEU 45 OK 72 73 100 98 4.3-4.8 3.0/665=68, ~667=42...(10) HA PRO 112 - HB2 LEU 362 far 0 76 0 - 7.2-7.7 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 8.2-8.7 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.3-12.3 HA GLN 82 - HB2 LEU 362 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.40: HA ALA 43 + HB2 LEU 45 OK 40 78 75 68 5.0-7.3 1583=27, 680/685=25...(5) Violated in 20 structures by 1.71 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 3.5-3.6 4.1=88, 883/1.8=87...(14) H GLN 64 - HB3 LEU 62 far 5 100 5 - 5.3-5.6 H LEU 93 - HB3 LEU 362 far 0 100 0 - 8.8-9.9 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 2 assignments used, quality = 0.97: * H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.6-2.9 899=96, 901/1.8=86...(7) H ALA 117 - HB2 LEU 362 far 0 78 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: * HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.9-5.0 1882/1.8=83, 4006/3.2=83...(12) Violated in 6 structures by 0.04 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.91: H ARG 123 + HB3 LEU 122 OK 91 92 100 99 3.2-4.0 4.5=99 H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.5-9.1 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 2.4-3.5 4006/3.2=78, 1879/1.8=73...(12) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.97: H ARG 123 + HB2 LEU 122 OK 97 98 100 99 2.2-2.9 4.5=99 H LEU 118 - HB2 LEU 122 far 0 83 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.98: * H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.5-5.3 1319=87, 617/3986=83...(11) H GLY 128 - HB2 LEU 122 far 4 89 5 - 6.2-14.6 H VAL 104 - HB2 LEU 122 far 2 98 3 - 6.7-7.8 Violated in 2 structures by 0.01 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: * HA LEU 86 + HB3 LEU 89 OK 97 100 100 97 4.0-4.7 1888/1.8=71...(5) Violated in 7 structures by 0.02 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.94: * HA LEU 86 + HB2 LEU 89 OK 94 97 100 97 4.3-4.7 1886/1.8=70, 4.0/3057=57...(4) Violated in 3 structures by 0.02 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.90: * H GLU 90 + HB2 LEU 89 OK 90 90 100 100 3.7-3.9 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.9-8.4 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.97: * H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.2-2.6 4.6=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.5-8.0 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: Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-2.0 2.1/1895=94, 2.1/1896=94...(12) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: * QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.7-2.9 2.1/1896=91, 2.1/1894=89...(10) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.9-3.0 2.1/1895=92, 2.1/1894=89...(6) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 4 out of 11 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 99 100 100 99 3.2-5.5 3.4/1898=80...(7) * HG2 ARG 70 +?HB3 LEU 73 OK 44 73 65 93 5.3-7.5 3659/999=72, 4.1/1904=68...(4) QE MET 83 +?HB3 LEU 373 OK 37 100 38 98 4.4-8.6 1636/1933=97...(5) QB LEU 84 +?HB3 LEU 373 OK 31 95 33 99 5.3-6.8 2.5/1933=97...(5) HB3 ARG 74 -?HB3 LEU 73 poor 18 60 30 - 5.9-6.7 HG2 ARG 78 -?HB3 LEU 73 far 18 100 18 - 4.7-9.9 HB2 LEU 86 -?HB3 LEU 73 far 15 100 15 - 5.5-7.1 QD LYS 80 -?HB3 LEU 373 poor 12 65 38 49 2.8-7.3 2853/1933=49 Violated in 5 structures by 0.05 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 2.6-5.3 1.8/2961=83...(7) Violated in 1 structures by 0.01 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 2.4-2.5 3.0/753=95, 3.0/1900=94...(8) HD2 ARG 70 -?HB3 LEU 73 far 5 100 5 - 5.3-8.5 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...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 83 97 100 85 1.8-1.8 1918/3.2=37, 754/4.0=29...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.6-2.8 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 62 69 100 90 2.9-3.0 2.1/1920=43, 2.1/243=39...(6) Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 5 out of 24 assignments used, quality = 0.99: QB LEU 84 + HB2 LEU 373 OK 85 95 90 100 4.5-6.1 2938/3.1=68, 2939/3.1=64...(16) QE MET 83 + HB2 LEU 73 OK 67 100 68 100 4.6-6.7 8122/1.8=100...(15) QE MET 83 +?HB3 LEU 73 OK 58 90 100 64 3.2-5.5 3.4/1903=31, 2937/243=31...(4) * HG2 ARG 70 + HB2 LEU 73 OK 48 73 88 74 4.1-6.1 3659/4.6=48, 4.1/1905=26...(6) HG2 ARG 70 +?HB3 LEU 73 OK 23 62 65 58 5.3-7.5 3659/998=35, 4.1/1905=28 QD LYS 80 - HB2 LEU 373 poor 20 65 30 - 3.2-7.7 HG2 ARG 78 -?HB3 LEU 73 far 16 92 18 - 4.7-9.9 HB3 ARG 74 - HB2 LEU 73 poor 16 60 48 56 5.4-6.5 996/4.6=31, 4.8/2679=24...(4) HB2 LEU 86 -?HB3 LEU 73 far 11 91 13 - 5.5-7.1 HB3 ARG 74 -?HB3 LEU 73 poor 11 50 23 - 5.9-6.7 QE MET 83 - HB2 LEU 373 poor 10 100 30 35 4.9-9.0 2937/3.1=15, 1897/1.8=13 QB LEU 84 -?HB3 LEU 373 poor 9 83 30 38 5.3-6.8 2939/1920=37 HG2 ARG 78 - HB2 LEU 73 far 3 100 3 - 6.1-10.9 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.9-8.3 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 8.1-10.1 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 9.0-10.4 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 10.0-11.1 Violated in 1 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 14 assignments used, quality = 0.92: HG3 MET 83 + HB2 LEU 73 OK 84 93 90 100 4.3-6.9 ~8122=63, 2956/3.2=61...(24) HG3 MET 83 +?HB3 LEU 73 OK 50 82 100 61 2.6-5.3 2956/243=34...(4) QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.7-6.9 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 8.6-10.3 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.9-9.2 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 9.0-10.3 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.1-9.8 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 9.6-10.9 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 9.9-11.2 Violated in 1 structures by 0.02 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 4.2-4.6 2610/999=89, 319/753=85...(5) 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 93 95 100 99 2.6-3.0 1904/1.8=80, 2610/4.6=67...(6) HA ARG 70 +?HB3 LEU 73 OK 65 83 100 79 4.2-4.6 2610/998=42, 319/752=39...(4) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 3.6-3.6 753=100, 3.0/1899=87...(10) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.3-2.4 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 3.6-3.6 752=46, 3.0/235=40...(9) H ARG 78 - HB2 LEU 73 far 0 63 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 0 100 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.6-2.8 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 84 92 100 92 2.9-3.0 1920/2.1=45, 243/2.1=43...(6) HG3 GLN 91 - HG LEU 373 far 0 83 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.27: HB2 LEU 86 + HG LEU 73 OK 27 96 30 94 4.9-6.8 ~3065=49, 1782/2.1=42...(8) HG LEU 86 - HG LEU 73 poor 18 60 30 - 4.1-6.9 QE MET 83 - HG LEU 73 far 7 100 8 - 5.1-7.6 QB LEU 84 - HG LEU 373 far 4 81 5 - 5.1-6.8 QE MET 83 - HG LEU 373 far 0 100 0 - 6.3-10.2 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 6.5-11.8 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 7.3-8.1 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.7-10.1 QB LEU 84 - HG LEU 73 far 0 81 0 - 9.0-10.5 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 9.3-10.4 Violated in 20 structures by 1.82 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 40 - HG LEU 73 far 0 63 0 - 8.7-9.8 HB VAL 88 - HG LEU 373 far 0 63 0 - 8.9-10.2 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 9.6-12.7 HG3 GLU 76 - HG LEU 73 far 0 97 0 - 9.8-12.1 Violated in 20 structures by 3.10 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 2.5-2.6 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 14 39 100 36 2.9-3.0 1777/2.1=18, 755/1936=7...(7) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 7.2-7.9 QD1 LEU 73 - HG LEU 373 far 0 100 0 - 7.8-9.7 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 (0.77, 0.28, 26.98 ppm; 2.75 A): 2 out of 5 assignments used, quality = 0.92: * HG LEU 73 + QD1 LEU 73 OK 83 83 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 53 97 100 54 2.7-2.9 754/1928=17, 1901/3.2=17...(7) QD1 LEU 65 - QD1 LEU 73 far 0 87 0 - 7.7-8.1 HG LEU 73 - QD1 LEU 373 far 0 83 0 - 7.8-9.7 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 6 assignments used, quality = 1.00: *?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.7-2.9 1895=70, 1896/2.1=64...(12) QD2 LEU 87 + QD1 LEU 373 OK 65 65 100 100 1.9-2.3 2.1/3115=65, 3110=61...(24) QD2 LEU 87 - QD1 LEU 73 far 0 65 0 - 5.0-6.4 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.1-7.7 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-2.1 3.2=100 ?HB3 LEU 73 + QD1 LEU 73 OK 83 92 100 91 2.7-2.9 242=38, 243/2.1=35...(8) HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 6.8-8.7 HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.31 A): 2 out of 14 assignments used, quality = 0.89: QB LEU 84 + QD1 LEU 373 OK 68 68 100 99 2.5-3.9 2.5/2997=70, 2.5/2993=47...(22) HG LEU 87 + QD1 LEU 373 OK 65 65 100 100 3.1-4.1 2.1/3115=73, 2.1/3110=68...(20) QE MET 83 - QD1 LEU 373 far 17 99 18 - 4.4-7.4 QE MET 83 - QD1 LEU 73 far 7 99 8 - 4.2-6.9 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 5.3-7.3 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 5.5-6.9 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 5.9-7.0 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 6.4-7.5 HG LEU 87 - QD1 LEU 73 far 0 65 0 - 6.5-8.2 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.7-10.9 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 7.2-8.8 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.6-8.4 QB LEU 84 - QD1 LEU 73 far 0 68 0 - 8.2-9.2 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 9.6-12.8 Violated in 7 structures by 0.06 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.93 A): 2 out of 5 assignments used, quality = 0.97: * HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.7-3.9 4.1=86, 1783/2.1=80...(34) HD2 ARG 70 + QD1 LEU 73 OK 24 100 35 68 4.0-6.8 2570/2997=51...(5) QD ARG 74 - QD1 LEU 73 far 0 60 0 - 6.0-7.7 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 8.3-10.2 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.88: HA LEU 84 + QD1 LEU 373 OK 78 78 100 100 2.5-3.7 2940=78, 3.8/2997=77...(18) HA VAL 88 + QD1 LEU 373 OK 43 71 65 94 5.2-6.2 2.9/1124=54, 376/1103=48...(6) HA LEU 84 - QD1 LEU 73 far 0 78 0 - 7.1-8.3 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 - QD1 LEU 73 far 15 100 15 - 6.0-7.0 HA MET 83 - QD1 LEU 373 far 2 100 3 - 6.0-7.1 Violated in 20 structures by 1.36 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.3-3.0 210=85, 211/2.1=65...(14) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.3-2.5 217=64, 2.5/210=61...(14) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 100 100 100 100 4.2-4.5 198/2.1=82, 192/3110=70...(22) QE PHE 47 + QD1 LEU 73 OK 80 100 100 80 4.1-4.6 316/3148=35, 318/8277=30...(10) H TRP 72 + QD1 LEU 73 OK 74 76 100 97 3.7-4.3 4.6/1928=52, 1341/2.1=47...(13) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 3.0-3.4 2.4/217=69, 206=55...(16) H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.1-7.4 HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 7.2-9.0 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 7.2-9.2 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 373 OK 100 100 100 100 4.7-5.7 1103=100, 3096/3115=85...(13) H LEU 87 - QD1 LEU 73 far 0 100 0 - 6.5-7.7 H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.9-9.5 Violated in 20 structures by 0.49 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.5-3.1 755=72, 106/2.1=65...(16) H LEU 73 - QD1 LEU 373 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 74 + QD1 LEU 73 OK 100 100 100 100 3.7-4.5 4.9=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 4.8-6.4 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 6 assignments used, quality = 0.99: * HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 79 97 100 82 1.9-2.0 8122/2937=46, 754/106=27...(6) HG LEU 73 - QD2 LEU 373 far 0 96 0 - 6.8-8.2 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 8.2-10.1 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.72, -0.65, 21.81 ppm; 3.08 A): 3 out of 9 assignments used, quality = 0.97: QD1 LEU 87 + QD2 LEU 373 OK 85 86 100 100 3.1-3.9 8270/2.1=61, 2.1/3134=55...(20) QD1 LEU 84 + QD2 LEU 373 OK 62 86 75 97 2.4-5.1 8312/2.1=61, 3067=44...(17) ?HB3 LEU 73 + QD2 LEU 73 OK 49 93 100 52 1.9-2.0 2974/2973=36...(5) QD1 LEU 84 - QD2 LEU 73 poor 17 86 25 79 4.2-7.3 8316/2973=29...(14) QD1 LEU 87 - QD2 LEU 73 far 2 86 3 - 4.2-6.5 QD2 LEU 89 - QD2 LEU 73 far 0 89 0 - 7.6-10.3 QD2 LEU 89 - QD2 LEU 373 far 0 89 0 - 9.4-10.8 QD2 LEU 45 - QD2 LEU 73 far 0 98 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.84: QD1 LEU 84 +?HB3 LEU 373 OK 84 100 95 88 3.1-5.7 2997/1919=57...(10) QD1 LEU 87 -?HB3 LEU 373 far 2 100 3 - 4.9-6.5 Violated in 11 structures by 0.43 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: * HE3 TRP 72 + HG LEU 73 OK 96 96 100 100 3.0-3.4 210/2.1=83, 211/2.1=82...(11) HZ3 TRP 72 + HG LEU 73 OK 68 68 100 100 3.5-3.7 218/2.1=58, ~207=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): 3 out of 4 assignments used, quality = 1.00: HZ2 TRP 72 + HG LEU 73 OK 100 100 100 100 3.6-3.9 198/2.1=92, 192/8229=77...(18) H TRP 72 + HG LEU 73 OK 80 81 100 99 4.1-4.9 1341/2.1=61, 4.6/1936=58...(10) QE PHE 47 + HG LEU 73 OK 34 100 80 42 5.7-6.5 1926/2.1=22, 1787/2.1=12...(4) HZ2 TRP 72 - HG LEU 373 far 0 100 0 - 9.8-11.9 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 2.5-2.7 1928/2.1=82, 106/2.1=79...(20) H ARG 78 - HG LEU 73 far 0 65 0 - 8.7-10.0 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 7 assignments used, quality = 1.00: * QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 far 8 52 15 - 4.6-6.2 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 5.3-7.3 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 8.2-9.5 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 8.7-13.1 QD2 LEU 89 - HG LEU 45 far 0 98 0 - 9.2-16.4 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.6-13.2 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 ?HB3 LEU 73 - QG ARG 74 poor 16 57 28 - 4.6-6.2 HG LEU 73 - QG ARG 74 far 0 28 0 - 5.3-7.5 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.3-3.1 3.1=90, 1.8/1941=48...(15) QB ALA 115 + QD1 LEU 89 OK 42 51 100 82 2.2-4.1 1680/2.1=61, 1682/2.1=20...(10) HB3 LEU 93 + QD1 LEU 89 OK 25 42 98 59 4.1-4.4 1.8/396=15, 3251=12...(10) HG LEU 62 - QD1 LEU 389 far 0 61 0 - 6.7-9.7 HB3 LEU 45 - QD1 LEU 89 far 0 61 0 - 10.0-15.3 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 8 assignments used, quality = 1.00: * HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.3-6.4 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 6.0-7.5 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.6-7.4 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 7.6-11.3 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 8.0-9.9 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 9.5-11.6 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 9.9-14.9 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 12 assignments used, quality = 0.99: * HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.1-2.4 3.1=80, 1.8/1939=38...(15) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 12 59 80 25 2.9-4.6 1262/1264=10, 1944/2.1=8...(4) QB ARG 48 - QD1 LEU 45 far 0 65 0 - 5.0-6.2 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.0-8.0 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 7.3-8.4 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 8.4-10.6 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 8.5-11.9 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 8.5-9.0 HB2 ARG 108 - QD1 LEU 45 far 0 99 0 - 8.9-15.2 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 9.1-12.7 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.99: * HB3 LEU 45 + QD2 LEU 45 OK 95 99 100 96 2.0-2.3 3.1=63, 3.0/764=29...(15) QB ALA 115 + QD2 LEU 89 OK 78 96 95 86 1.9-4.3 1680=35, 3742/3744=20...(14) HB3 LEU 93 - QD2 LEU 89 far 1 59 3 - 4.1-6.3 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 6.1-9.5 HB3 LEU 45 - QD2 LEU 89 far 0 97 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 9 assignments used, quality = 0.97: * HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 lone 4 81 25 19 4.1-6.1 4.4/1955=18 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 4.5-7.7 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.6-7.1 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.3-8.7 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.0-12.5 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.3-10.1 HG LEU 45 - QD2 LEU 89 far 0 94 0 - 9.2-16.4 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 9.7-11.5 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 12 assignments used, quality = 1.00: * HB2 LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.6-3.2 3.1=75, 1941/2.1=39...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 + QD2 LEU 89 OK 26 97 85 32 2.9-4.6 1262/3199=15...(4) QB ARG 48 - QD2 LEU 45 poor 11 65 75 23 3.6-6.3 3.4/1954=19, 747/764=5 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.5-8.4 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.6-8.4 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 8.0-10.7 HB2 ARG 108 - QD2 LEU 45 far 0 99 0 - 8.1-14.2 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 8.4-8.8 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.6-13.2 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 9.8-11.3 HG LEU 89 - QD2 LEU 45 far 0 73 0 - 9.9-14.4 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 2.0-2.3 3.1=100 QD2 LEU 89 - HB3 LEU 45 far 0 98 0 - 9.8-16.0 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 2 assignments used, quality = 1.00: * QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.1 3.1=100 QD1 LEU 89 - HB3 LEU 45 far 0 99 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 2 out of 6 assignments used, quality = 0.86: * HA ALA 42 + QD1 LEU 45 OK 78 83 100 94 2.4-4.1 1581=78, 36/2.1=29...(7) HA GLU 90 + QD1 LEU 89 OK 38 61 100 62 2.3-4.3 ~1145=23, ~1144=16...(7) HA ALA 43 - QD1 LEU 45 far 2 99 3 - 4.5-6.4 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.9-10.6 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 8.3-10.1 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 8.5-9.9 Violated in 2 structures by 0.02 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 45 + HG LEU 45 OK 100 100 100 100 2.0-3.0 688/2.1=67, 690/2.1=64...(15) H LEU 45 - QG ARG 74 far 0 60 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.5-4.0 688=95, 1949/2.1=76...(12) H LEU 93 + QD1 LEU 89 OK 36 45 100 79 3.0-3.9 1175/3.2=37, 3197/2.1=27...(8) H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.87: * H ALA 42 + QD1 LEU 45 OK 68 98 78 90 4.5-6.4 3.0/1581=82, ~1583=25, ~36=23 H ALA 43 + QD1 LEU 45 OK 58 68 100 85 4.9-6.0 3.6/1581=73, ~1875=36, ~1583=13 H VAL 119 - QD1 LEU 89 far 0 45 0 - 7.4-9.7 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.2-11.8 H GLU 85 - QD1 LEU 89 far 0 54 0 - 8.2-9.2 Violated in 6 structures by 0.22 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 2.4-4.5 669=100, 665/3.1=78...(10) H LEU 87 - QD1 LEU 89 far 0 41 0 - 6.5-7.5 Violated in 6 structures by 0.01 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 45 + QD2 LEU 45 OK 100 100 100 100 3.2-4.0 1949/2.1=71, 688/2.1=71...(11) H LEU 93 + QD2 LEU 89 OK 52 81 73 88 2.8-5.7 444/3185=36, 1175/3.2=34...(10) H LEU 62 - QD2 LEU 389 far 0 98 0 - 8.3-11.4 H LEU 45 - QD2 LEU 89 far 0 98 0 - 9.7-14.7 Violated in 2 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.74: * H ARG 48 + QD2 LEU 45 OK 74 100 75 99 5.0-6.6 748=98, 1958/4.0=60, 3.4/1944=5 H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.0-12.0 Violated in 20 structures by 0.63 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 3.7-4.7 665/3.1=81, 669/2.1=79...(10) H LEU 87 - QD2 LEU 89 far 2 62 3 - 5.8-7.4 Violated in 15 structures by 0.06 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.90: * H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 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 57 72 100 79 4.0-4.5 180/3.6=51, 911/5.0=32...(11) H LEU 93 - HA LEU 362 far 0 64 0 - 8.1-8.8 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 = 0.92: * H ARG 48 + HA LEU 45 OK 92 100 100 92 3.5-3.8 138/759=59, 1954/4.0=47...(5) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 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 2.1-2.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.97: * H ARG 46 + QG ARG 46 OK 97 97 100 100 3.0-3.4 664/2.1=93, 4.4=83...(10) 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 2.0-3.1 664/2.9=84, 1961/2.1=83...(13) 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 4.1-4.5 2.9/3552=67, 3568/3.4=60...(17) H ILE 100 - QD ARG 103 far 0 95 0 - 6.3-7.3 H TRP 72 - QD ARG 46 far 0 73 0 - 7.5-8.3 QE PHE 47 - QD ARG 46 far 0 100 0 - 9.0-9.3 Violated in 18 structures by 0.14 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 2.1-2.1 2.1=100 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.0-6.6 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 6.3-6.5 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; 2.76 A): 2 out of 6 assignments used, quality = 0.98: * QB ARG 46 + QD ARG 46 OK 94 97 100 97 1.9-2.1 2.9=87, 2.5/1170=27...(11) HB3 ARG 103 + QD ARG 103 OK 71 80 100 90 2.0-3.3 3.4=51, 3.0/3552=28...(13) HG LEU 122 - QD ARG 103 poor 17 97 28 64 3.9-5.2 2.1/4007=29, 2.1/4008=26...(10) HB3 GLU 125 - QD ARG 103 far 0 97 0 - 6.7-14.2 HG LEU 118 - QD ARG 103 far 0 97 0 - 7.2-8.5 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 8.4-8.7 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 2.1-2.1 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 2.3-2.3 2.7=100 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 8.6-9.0 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.3-2.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.7-2.8 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 2.5-2.6 2.7=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-2.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 0 60 0 - 8.5-8.7 QB ALA 63 - HA PHE 47 far 0 95 0 - 9.8-10.0 Violated in 20 structures by 3.81 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.9-2.6 2486=99, 2.1/2487=63...(11) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.54: HB3 TRP 72 + HB2 PHE 47 OK 54 97 100 55 4.2-4.8 676/674=22, 2633/1630=18...(6) Violated in 0 structures by 0.00 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.2 2.8=100 HG LEU 87 - QD ARG 348 far 0 78 0 - 5.5-9.4 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.5-12.3 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.3-11.5 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 8.5-11.4 HG LEU 87 - QD ARG 48 far 0 78 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: * QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 11 90 13 - 5.2-8.1 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.1-8.4 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.2-8.3 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.2 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 1.9-4.5 1987/2.1=56, 4.7/744=48...(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 4 assignments used, quality = 0.92: QE PHE 47 + QD ARG 48 OK 85 87 100 98 2.4-5.5 2.2/1981=79, ~1346=48...(6) HH2 TRP 72 + QD ARG 48 OK 44 97 55 83 4.6-6.7 134/2.5=73, 1988/2.1=25...(4) HZ2 TRP 72 - QD ARG 48 far 14 78 18 - 5.8-7.7 H GLU 67 - QD ARG 48 far 0 100 0 - 9.7-12.7 Violated in 6 structures by 0.08 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: * H ARG 48 + QD ARG 48 OK 99 99 100 100 2.5-4.4 744=99, 747/2.1=99...(5) H ARG 74 - QD ARG 48 far 0 68 0 - 9.7-12.4 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; 4.48 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 2.2-4.0 1981/2.1=85, 137/747=71...(9) Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 3 out of 3 assignments used, quality = 0.99: QE PHE 47 + QG ARG 48 OK 87 87 100 100 3.2-4.3 2.2/1987=82, ~1981=69...(11) HH2 TRP 72 + QG ARG 48 OK 85 97 100 88 5.3-6.7 134/3.2=79, 1982/2.1=31...(4) HZ2 TRP 72 + QG ARG 48 OK 37 78 60 79 6.1-7.7 ~134=53, ~1345=24...(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 2.2-3.8 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 2.2-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.5 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; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + QB ARG 48 OK 100 100 100 100 2.7-3.3 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 5.0-5.6 ~1981=58, ~1987=58...(8) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.9-9.0 H TRP 72 - QB ARG 48 far 0 78 0 - 9.0-10.1 Violated in 14 structures by 0.13 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.94: HE22 GLN 91 + HA ARG 348 OK 94 97 100 96 2.6-4.1 1.7/414=93, 1162/3.4=32 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 1 assignment used, quality = 0.84: HE21 GLN 91 + HA ARG 348 OK 84 87 100 97 1.9-4.1 414=84, 1.7/1995=69...(4) 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 3.6-3.8 141/3.6=90, 770=90, 777/3.4=37 QD PHE 92 - HA ARG 348 far 0 89 0 - 8.4-8.9 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 3.7-4.2 322/3.0=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 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + HA ARG 48 OK 100 100 100 100 2.9-2.9 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 - 9.1-9.5 H LEU 89 - HA ARG 348 far 0 100 0 - 9.5-10.0 Violated in 20 structures by 3.50 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.89: * HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.1-3.6 2003/1.8=85, 757/760=75...(5) HA GLN 91 - HB2 CYS 349 far 0 65 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.89: * HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.3-3.8 2002/1.8=75, 757/761=73...(4) HA GLN 91 - HB3 CYS 349 far 0 68 0 - 9.5-10.3 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 3.2-4.1 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 2.6-3.6 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; 5.39 A): 1 out of 1 assignment used, quality = 0.97: * H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.4-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: * H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.2-2.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 95 + HB3 PHE 350 OK 99 99 100 100 3.8-4.6 278/2.7=96, 1714/1.8=81...(7) QG ARG 48 + HB3 PHE 50 OK 56 100 80 71 5.9-6.6 4.6/2025=43, 777/775=32...(4) QG ARG 46 - HB3 PHE 50 far 0 60 0 - 7.2-7.8 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.6-9.4 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 9.3-10.2 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 3.2-5.7 279/2.6=94, 2013/1.8=82...(8) Violated in 8 structures by 0.33 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.31 A): 1 out of 5 assignments used, quality = 0.96: * QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 2.7-4.2 2.1/2370=99, 284/2.6=89...(10) QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 7.7-8.1 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.8-10.4 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 9.7-12.1 QD1 LEU 84 - HB3 PHE 350 far 0 100 0 - 9.8-12.0 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 2 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.3-4.4 2370=100, 281/2.6=85...(13) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.6-11.0 Violated in 3 structures by 0.01 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + HB2 PHE 350 OK 100 100 100 100 5.1-5.9 8165/2.7=97, 1714=97...(8) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.5-7.2 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.8-8.3 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.8-11.2 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.9-9.6 Violated in 20 structures by 0.51 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 2.2-4.4 279/2.6=92, 2009/1.8=76...(10) Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 3.0-5.3 2370/1.8=89, 281/2.6=86...(16) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.7-10.7 Violated in 3 structures by 0.14 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...(9) QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.4-7.1 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 8.0-11.4 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 4.1-4.4 4.4=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.4 2.6=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 6.6-8.1 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.2-8.7 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...(10) HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 7.5-10.7 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.8-8.4 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 2.4-2.5 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.2-8.5 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: * H HIS 51 + HB2 PHE 50 OK 97 97 100 100 4.0-4.3 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.3-4.9 141/775=85, 2026/1.8=80...(4) 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 4.4-4.8 141/772=93, 2025/1.8=81...(5) 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 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 7.8-11.6 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.5-9.0 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.1-10.6 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 2.6-3.0 3.7=100 HD2 HIS 51 + HA PHE 50 OK 67 89 85 89 3.8-6.3 69=58, 320/796=42...(4) QE PHE 92 - HA PHE 350 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 2.1-2.2 796=100, 75/81=41...(9) Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 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): 2 out of 3 assignments used, quality = 1.00: * H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 103 + HA GLU 99 OK 54 98 100 55 4.6-4.9 4.5/2033=26, 454/2032=21...(4) QE PHE 47 - HA PHE 50 far 0 85 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.85: * H GLN 101 + HA GLU 99 OK 85 90 100 94 4.9-5.0 453/2.9=53, 454/3.6=38...(8) H GLY 127 - HA GLU 99 far 0 98 0 - 6.5-20.5 Violated in 20 structures by 0.46 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.64: * H ALA 102 + HA GLU 99 OK 64 79 100 81 4.0-4.2 467/2032=34, 458/3.6=34...(6) H GLY 106 - HA GLU 99 far 0 52 0 - 9.2-9.5 H LEU 45 - HA PHE 50 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.34: QD1 ILE 100 + HA GLU 99 OK 34 71 48 100 5.9-6.2 2725/2.5=65, ~3476=55...(13) QG2 ILE 100 - HA GLU 99 far 0 100 0 - 6.1-6.1 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.5-7.7 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.6-9.1 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.6-10.2 Violated in 20 structures by 1.50 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.72: * QD2 LEU 65 + HA PHE 50 OK 72 85 85 100 4.8-6.7 281/81=87, 2370/3.0=84...(8) Violated in 12 structures by 0.30 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 0 65 0 - 8.8-10.8 Violated in 20 structures by 4.87 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 5.6-5.7 2041/1.8=80, 796/784=75...(4) Violated in 20 structures by 1.01 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 2.4-2.4 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 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 98 4.7-4.8 2038/1.8=78, 796/782=77...(4) Violated in 20 structures by 0.13 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 54 - HB3 HIS 51 far 0 93 0 - 8.0-9.6 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 9.8-10.5 Violated in 20 structures by 4.05 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: QG GLU 53 - HB3 HIS 51 far 0 100 0 - 6.2-6.6 Violated in 20 structures by 2.02 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: QB GLU 54 - HB3 HIS 51 far 0 99 0 - 7.3-9.3 HB3 PRO 97 - HB3 HIS 351 far 0 98 0 - 8.5-9.3 Violated in 20 structures by 3.36 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 351 far 0 81 0 - 9.7-10.4 HG2 GLN 91 - HB3 HIS 351 far 0 92 0 - 9.9-11.6 Violated in 20 structures by 3.75 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 351 OK 97 97 100 100 4.9-5.2 8174=95, 1718/3.0=83...(5) QG ARG 46 - HB3 HIS 51 far 0 71 0 - 9.6-10.4 Violated in 20 structures by 0.18 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 8.5-9.3 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 8.6-10.1 Violated in 20 structures by 3.82 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.61: QG GLU 53 + HB2 HIS 51 OK 61 83 88 85 5.2-6.1 2086=62, 2.5/2050=60 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.4-10.2 Violated in 20 structures by 1.41 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 54 - HB2 HIS 51 far 0 99 0 - 7.7-9.8 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.1-10.5 HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 9.9-10.7 Violated in 20 structures by 3.43 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.75: HB3 GLU 53 + HB2 HIS 51 OK 75 95 98 81 4.9-5.2 2.5/2048=81 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 9.8-10.4 Violated in 13 structures by 0.04 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 95 + HB2 HIS 351 OK 99 99 100 100 5.4-5.7 8174/1.8=99, 1718/3.0=90...(4) Violated in 20 structures by 0.36 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 2.7-3.8 4.0=100 QD PHE 50 - HB3 HIS 51 far 5 95 5 - 5.9-6.1 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.9-3.7 790/1.8=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 3.7-3.7 3.9=100 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-3.9 4.0=100 QD PHE 50 + HB2 HIS 51 OK 81 95 100 86 5.1-5.5 75/782=57, 81/2041=53 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: * H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.6-2.7 3.9=99, 784/1.8=83...(6) H THR 56 - HB2 HIS 51 far 0 90 0 - 8.7-9.3 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 3.8-4.3 790=95, 151/3.0=80...(5) Violated in 7 structures by 0.01 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + QB TYR 352 OK 100 100 100 100 1.7-1.8 1713=100, 8175/2.3=84...(9) QG ARG 48 - QB TYR 52 far 0 100 0 - 8.8-10.1 QG ARG 66 - QB TYR 52 far 0 76 0 - 9.8-12.3 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 352 OK 100 100 100 100 3.1-4.1 1749=100, 8183/2.3=89...(15) Violated in 1 structures by 0.04 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.83 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 352 OK 99 99 100 100 4.6-5.6 3426/2.3=74, ~241=69...(11) HA GLU 54 + QB TYR 52 OK 84 85 100 99 5.3-6.2 2184/2.3=66, 2183/229=64...(12) HD3 PRO 98 - QB TYR 352 far 2 76 3 - 6.1-8.6 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.6-6.8 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 7.0-7.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.0-9.3 Violated in 19 structures by 0.25 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 7 assignments used, quality = 0.77: QB ALA 63 + HA GLN 64 OK 58 62 100 93 3.7-3.8 911/2.9=50, 4.8=36...(11) * QB ALA 117 + HA GLU 114 OK 46 59 100 78 2.7-2.8 1296/577=50, 1696/4.9=24...(6) HB3 LEU 68 - HA GLN 64 far 0 50 0 - 6.6-7.0 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.8-8.7 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.4-10.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.5-9.3 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 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; 4.66 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 2.4-3.6 60/2.3=98, 262=84...(8) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.2 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 3.6-3.8 4.0=100 H GLU 54 + QB TYR 52 OK 86 93 100 92 4.4-5.9 61/2.3=44, ~2184=40...(8) 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 4.4-5.0 2.2/41=100, 229/2.5=91...(9) Violated in 17 structures by 0.12 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.92: * QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.1-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.99: QD PHE 50 + HA TYR 52 OK 95 97 100 98 3.8-4.1 278/8166=71, 2.2/2071=63...(5) QE PHE 92 + HA TYR 352 OK 77 93 100 82 4.5-5.2 160/8166=54, 109/5.7=39...(4) QD PHE 50 + HA GLN 64 OK 29 64 45 98 5.9-6.5 275/3.0=71, 80/2.9=64...(6) QE PHE 92 - HA GLU 114 far 0 59 0 - 6.7-6.8 HD2 HIS 51 - HA TYR 52 far 0 100 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.99: * QE PHE 50 + HA TYR 52 OK 99 100 100 99 2.3-2.8 60/41=72, 262/2.5=67...(8) QE PHE 50 + HA GLN 64 OK 34 69 53 93 5.0-5.9 264/3.0=64, ~275=35...(6) Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.89 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 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 150/41=33...(6) H GLU 54 - HA TYR 52 far 0 93 0 - 5.0-6.0 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.15 A): 2 out of 2 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...(10) QG2 THR 56 + HA GLU 53 OK 60 65 100 92 4.1-4.7 ~2101=33, ~2120=32...(12) Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 55 + QG GLU 53 OK 99 99 100 100 3.2-3.8 1710=98, 1709/2.5=63...(11) Violated in 4 structures by 0.02 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.99: * QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.8-1.9 2081/2.5=60, 2582/2.5=59...(17) 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 353 far 0 87 0 - 9.0-9.7 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 9.7-10.6 QG1 VAL 88 - QG GLU 353 far 0 97 0 - 9.7-10.1 Violated in 20 structures by 3.10 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 10 76 13 - 2.4-8.2 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.9-9.9 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 9.1-12.7 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: * QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 1.9-4.3 2582/1.8=76, 2078/2.5=70...(13) ?HB3 LEU 73 - HG2 ARG 78 far 3 63 5 - 4.7-9.9 Violated in 16 structures by 0.06 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.93: * QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 2.2-3.7 2081/1.8=78, 2078/2.5=72...(14) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.4-10.4 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 9.5-10.8 HB3 LEU 62 - HB2 GLU 53 far 0 89 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.72: * HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 7.7-10.7 QB ALA 63 - QB ARG 70 far 0 86 0 - 8.1-8.6 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 = 0.94: HA TYR 52 + QG GLU 53 OK 94 100 100 94 3.5-3.8 2073/801=62, 41/2088=55...(7) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.2-7.4 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.19 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.8-5.1 4.6/1710=70...(16) HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.8-7.1 QA GLY 128 - QG GLU 353 far 0 96 0 - 7.2-20.7 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + QG GLU 53 OK 95 100 100 95 5.2-6.1 2048=83, 2050/2.5=72 Violated in 20 structures by 0.94 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 4.0-5.1 2.2/2088=88, 236/2078=71...(8) Violated in 0 structures by 0.00 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QG GLU 53 OK 98 99 100 100 3.1-4.5 41/2084=70, 2.2/2087=60...(10) 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: QD PHE 50 - QG GLU 53 far 0 93 0 - 6.1-6.5 HD2 HIS 51 - QG GLU 53 far 0 100 0 - 6.6-9.0 QE PHE 92 - QG GLU 353 far 0 97 0 - 6.7-7.5 Violated in 20 structures by 1.54 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.68: * QE PHE 50 + QG GLU 53 OK 68 76 100 90 4.6-5.0 797/801=47, 266/1607=46...(5) 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 2.3-2.8 814=91, 3.6/1710=61...(10) H HIS 51 - QG GLU 53 far 0 100 0 - 6.2-6.9 H ALA 63 - QG GLU 53 far 0 100 0 - 8.0-8.5 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 - 7.4-8.0 HE1 HIS 51 - QG GLU 53 far 0 100 0 - 9.9-10.7 Violated in 20 structures by 2.70 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 53 + QG GLU 53 OK 99 100 100 99 1.8-1.9 801=62, 803/2.5=51...(13) H GLU 54 + QG GLU 53 OK 89 97 100 92 4.3-4.6 718/3.4=45, 4.7/801=28...(11) Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.85: * H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.1-4.4 816=85, 2091/2.5=84...(9) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.6-7.1 H ALA 63 - HB3 GLU 53 far 0 99 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 53 + HB3 GLU 53 OK 98 99 100 98 3.0-3.4 803=80, 802/1.8=61...(8) H GLU 54 + HB3 GLU 53 OK 85 89 100 96 4.0-4.3 718/3.0=51, 4.6=49...(10) 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 4 assignments used, quality = 0.99: * H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.6-3.0 2091/2.5=83, 816/1.8=79...(10) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.9-8.6 H ALA 63 - HB2 GLU 53 far 0 100 0 - 8.0-11.8 H ALA 63 - QB ARG 70 far 0 86 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 53 + HB2 GLU 53 OK 95 99 100 96 2.2-3.7 802=67, 803/1.8=63...(7) H GLU 54 + HB2 GLU 53 OK 84 89 100 94 3.3-3.8 718/3.0=49, 4.6=46...(10) H ARG 44 - QB ARG 70 far 0 46 0 - 8.6-9.0 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 95 4.0-4.8 2610/2.5=57, 997/2.5=40...(8) * H GLN 71 + QB ARG 70 OK 52 53 100 98 2.4-2.8 4.0=86, 285/2.5=40...(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 86 89 100 97 2.1-2.2 718=87, 2097/3.0=23...(10) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.97: * HB3 GLU 53 + HB THR 56 OK 97 97 100 100 2.1-5.0 2081/2.1=80, 2.5/2103=64...(15) Violated in 20 structures by 0.30 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 60 + HB THR 56 OK 98 98 100 100 4.2-4.8 2233/2.1=74, 3.0/2104=57...(16) * HB2 GLU 53 + HB THR 56 OK 78 78 100 100 3.3-4.0 1.8/2101=62, 2582/2.1=61...(15) QB GLU 54 - HB THR 56 far 0 78 0 - 6.8-7.3 QB ARG 123 - HB THR 356 far 0 78 0 - 9.6-11.0 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 100 100 100 100 2.1-2.3 2078/2.1=72, 2.5/2101=54...(15) HB2 GLU 60 + HB THR 56 OK 25 78 33 100 4.6-5.9 2236/2.1=58, 3.0/2104=56...(15) HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.95: HG2 GLU 60 + HB THR 56 OK 95 100 95 100 3.7-6.0 2231/2.1=79, ~1765=57...(15) HB2 PRO 58 - HB THR 56 far 0 92 0 - 9.9-10.2 Violated in 7 structures by 0.13 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.94: * HG3 GLU 60 + HB THR 56 OK 94 95 100 100 4.5-5.6 1765/2.1=83, ~2231=58...(14) HB2 PRO 58 - HB THR 56 far 0 68 0 - 9.9-10.2 Violated in 20 structures by 1.01 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.8-3.9 1707/3.0=76, 8150/3.0=67...(11) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * QG GLU 53 + HA THR 56 OK 100 100 100 100 4.1-4.5 2078/704=75, 2091/3.0=72...(19) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 4.3-5.2 2236/704=59, 3.0/2108=56...(15) 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 4.0-6.2 2229/704=86, 2105/110=63...(15) Violated in 19 structures by 0.69 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 4.3-5.0 2233/704=81, 3.0/2108=67...(17) HB2 GLU 53 + HA THR 56 OK 87 87 100 100 5.2-5.6 2582/3.2=75, 2096/3.0=62...(17) QB GLU 54 - HA THR 56 far 0 68 0 - 6.9-7.1 QB ARG 123 - HA THR 356 far 0 87 0 - 8.5-9.9 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 356 far 0 89 0 - 9.3-11.6 Violated in 20 structures by 5.23 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.84 A): 0 out of 4 assignments used, quality = 0.00: QA GLY 128 - HA THR 356 far 5 100 5 - 3.9-21.8 HA GLU 54 - HA THR 56 far 0 97 0 - 6.4-6.5 HD3 PRO 58 - HA THR 56 far 0 68 0 - 7.3-7.4 HD2 PRO 126 - HA THR 356 far 0 85 0 - 9.9-19.4 Violated in 20 structures by 1.20 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 - QB ALA 55 far 0 100 0 - 6.7-7.4 HB2 ARG 124 - QB ALA 355 far 0 100 0 - 8.8-11.7 Violated in 20 structures by 3.27 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 4.6=100 QA GLY 128 - QB ALA 355 far 2 99 3 - 4.5-18.4 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.3-7.6 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 7.6-16.4 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 9.3-10.3 Violated in 20 structures by 0.33 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.83: QG2 THR 56 + HA ALA 55 OK 83 85 100 98 5.4-5.4 818/3.6=59, 812/3.0=59...(7) Violated in 20 structures by 1.14 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.8-4.2 808/3.0=79, 2.5/2117=66...(6) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 125 - HA ALA 355 far 5 95 5 - 6.1-16.6 QB ALA 61 - HA ALA 55 far 0 60 0 - 8.0-9.0 HB2 ARG 124 - HA ALA 355 far 0 71 0 - 8.1-11.6 Violated in 20 structures by 2.78 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.7-4.8 2.5/2115=74, 813/3.6=57...(10) QA GLY 128 - HA ALA 355 far 2 99 3 - 5.0-20.2 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.1-7.4 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 7.4-17.2 Violated in 20 structures by 0.05 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 3.7-4.0 3.6/110=78, 4.7=68...(9) HE21 GLN 64 - HB THR 56 far 0 99 0 - 6.0-6.5 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 2.2-2.4 4.0=87, 3.0/110=82...(11) H ALA 63 - HB THR 56 far 0 99 0 - 9.2-9.7 H HIS 51 - HB THR 56 far 0 98 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.76: * H GLU 53 + HB THR 56 OK 76 83 100 92 5.0-5.3 4.1/2101=57, 4.5/2103=48...(7) H GLN 59 - HB THR 56 far 0 78 0 - 8.5-8.7 Violated in 20 structures by 0.31 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 - 7.1-7.8 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 - 9.8-10.1 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 = 0.78: * H GLY 57 + HA ALA 55 OK 78 81 100 97 4.1-4.1 8151/2.1=80, 4.3/2114=59...(6) 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.9-2.9 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: * H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.4 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 7.0-7.6 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.8-9.2 H LEU 122 - HA2 GLY 357 far 0 78 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 3 out of 4 assignments used, quality = 0.86: * H GLN 59 + HA2 GLY 57 OK 59 60 100 98 4.4-4.5 2130/1.8=90, 832/3.7=48...(5) H GLU 54 + HA2 GLY 57 OK 55 73 100 75 5.9-6.1 ~2185=42, 159/2.9=31...(4) H GLU 53 + HA2 GLY 57 OK 24 95 90 28 6.0-6.7 159/2.9=27 H GLY 127 - HA2 GLY 357 far 0 60 0 - 6.8-16.4 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.55: * H GLN 59 + HA3 GLY 57 OK 55 60 100 91 3.7-3.9 170=55, 832/3.7=42...(5) H GLY 127 - HA3 GLY 357 far 0 60 0 - 6.3-17.7 H GLU 53 - HA3 GLY 57 far 0 95 0 - 6.7-7.3 H GLU 54 - HA3 GLY 57 far 0 73 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 358 OK 99 99 100 100 3.0-4.4 2140/1.8=77, 2156/3.0=59...(20) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 9.5-10.4 Violated in 15 structures by 0.13 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 358 OK 100 100 100 100 2.0-2.7 2138/1.8=87, 2.1/2136=69...(15) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 358 OK 100 100 100 100 2.0-4.5 2.1/2131=86, 2139/1.8=80...(21) QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.8-10.3 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 113 - HB2 PRO 358 far 0 87 0 - 6.2-7.0 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.6-7.1 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 6.7-8.6 QA GLY 128 - HB2 PRO 358 far 0 78 0 - 7.0-17.7 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 4.0-4.0 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.3-8.1 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 8.5-9.0 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 358 OK 100 100 100 100 2.4-3.0 8252/1.8=88, 2.1/2132=76...(18) HA ALA 115 - HB2 PRO 358 far 0 96 0 - 7.1-7.7 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.9-9.4 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 358 OK 99 99 100 100 3.4-4.2 2.1/8252=65, 2132/1.8=59...(17) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.1-6.3 Violated in 7 structures by 0.04 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 119 + HB3 PRO 358 OK 98 98 100 100 1.9-3.1 2.1/2140=81, 2133/1.8=67...(21) 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 358 OK 99 99 100 100 1.9-3.6 2131/1.8=74, 2.1/2139=64...(19) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 54 + HB3 PRO 58 OK 65 92 100 71 5.1-5.6 2183/2173=29, 979/2.3=29...(7) HD2 PRO 97 - HB3 PRO 358 far 2 100 3 - 5.2-7.1 QA GLY 128 - HB3 PRO 358 far 0 78 0 - 7.6-17.7 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.8-8.7 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 TYR 52 - HB3 PRO 58 far 0 100 0 - 6.4-7.4 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.9-3.9 3.0=100 QB GLN 59 + HD2 PRO 58 OK 61 63 100 98 4.0-4.4 3.2/832=64, ~834=38...(8) HB2 GLU 125 - HD2 PRO 358 far 0 76 0 - 7.5-13.9 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 8.6-10.7 QG PRO 126 - HD2 PRO 358 far 0 93 0 - 8.9-15.8 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 4.0-4.0 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.57: QG2 VAL 119 + HD2 PRO 358 OK 57 99 58 100 4.1-6.5 2156/1.8=86, 2140/3.0=73...(14) Violated in 20 structures by 0.84 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 QA GLY 128 - HD2 PRO 358 far 2 78 3 - 4.2-17.8 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.2-5.5 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 8.4-10.1 HD2 PRO 126 - HD2 PRO 358 far 0 99 0 - 9.1-15.6 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 9.2-10.0 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 5 assignments used, quality = 0.89: * HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.4-2.5 3.7=97, 831/832=20, ~821=15 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.8-7.7 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.0-7.0 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.0-7.1 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: * HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.5-2.6 3.7=100 HA PRO 126 - HD2 PRO 358 far 0 99 0 - 6.1-15.6 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 125 - HD2 PRO 358 far 0 87 0 - 8.6-14.1 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 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: * HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 3.4-3.5 3.7=100 HA PRO 126 - HD3 PRO 358 far 0 99 0 - 6.9-15.1 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 125 - HD3 PRO 358 far 0 87 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.96: * HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-3.0 3.0=100 QB GLN 59 - HD3 PRO 58 far 0 76 0 - 5.5-5.8 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 6.8-8.9 HB2 GLU 125 - HD3 PRO 358 far 0 63 0 - 7.4-13.6 QG PRO 126 - HD3 PRO 358 far 0 85 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 3 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 QG GLU 54 + HD3 PRO 58 OK 59 100 85 70 3.9-6.5 2191/2161=26, 2188=23...(7) HB VAL 119 + HD3 PRO 358 OK 43 99 45 95 4.0-6.2 2.1/2156=50, ~2145=30...(11) HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.28 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 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 119 + HD3 PRO 358 OK 94 99 95 100 3.0-5.7 2145/1.8=67, 2140/3.0=63...(17) Violated in 8 structures by 0.43 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 * HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.3 2.3=100 QA GLY 128 - HG2 PRO 358 far 0 78 0 - 5.4-17.9 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.5-7.0 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 6.9-7.9 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 8.1-10.0 HA2 GLY 110 - HG2 PRO 40 far 0 99 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.8-9.5 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-3.9 3.8=100 HA GLU 125 - HG2 PRO 358 far 0 95 0 - 9.0-14.8 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 3.0-3.4 8332/2.3=93, 230/3.0=85...(15) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.90: QD TYR 52 + HD3 PRO 58 OK 90 90 100 100 5.3-5.6 2.2/2160=65, 42/3.6=65...(17) Violated in 20 structures by 0.70 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.50: * HE22 GLN 59 + HD3 PRO 58 OK 50 81 63 99 4.8-7.5 ~846=63, 164/834=60...(8) QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.4-8.0 H LEU 96 - HD3 PRO 358 far 0 100 0 - 9.2-10.4 Violated in 6 structures by 0.71 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 98 99 100 100 5.6-6.2 1.7/2162=78, 846/1.8=77...(10) * H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.3-4.5 4.8=100 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.0-8.3 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.7-10.5 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 4 assignments used, quality = 0.89: * H GLN 59 + HD3 PRO 58 OK 89 89 100 100 3.8-3.9 834=89, 832/1.8=87...(14) H GLY 127 - HD3 PRO 358 far 0 89 0 - 6.8-15.0 H ALA 116 - HD3 PRO 358 far 0 100 0 - 8.2-9.0 H GLN 101 - HD3 PRO 358 far 0 97 0 - 9.7-11.1 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 98 100 100 98 3.0-5.9 ~846=56, 164/2166=54...(7) HZ PHE 92 + HG3 PRO 358 OK 87 87 100 100 3.7-4.4 170/2.3=84, 168/2.3=84...(10) QD PHE 92 - HG3 PRO 358 far 0 99 0 - 6.7-7.3 H LEU 96 - HG3 PRO 358 far 0 71 0 - 8.9-10.2 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; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * H GLN 59 + HG3 PRO 58 OK 100 100 100 100 3.6-3.7 836/1.8=95, 832/2.3=81...(6) H ALA 116 - HG3 PRO 358 far 0 97 0 - 6.1-6.9 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.2-6.2 H GLY 127 - HG3 PRO 358 far 0 100 0 - 7.0-14.7 H GLN 101 - HG3 PRO 358 far 0 100 0 - 9.2-10.8 H GLY 127 - HG2 PRO 98 far 0 67 0 - 9.7-23.3 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 58 far 0 89 0 - 8.1-9.0 H GLU 54 - HG3 PRO 58 far 0 99 0 - 8.3-8.9 H GLU 54 - HG2 PRO 398 far 0 67 0 - 9.8-11.8 Violated in 20 structures by 3.03 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 3.1-4.3 46/2.3=97, 8332/2.3=94...(13) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 3 assignments used, quality = 1.00: HZ PHE 92 + HB2 PRO 358 OK 95 95 100 100 2.0-2.5 168=94, 170/1.8=86...(18) QD PHE 92 + HB2 PRO 358 OK 94 95 100 100 4.8-5.3 2.2/156=73, 3.8/168=61...(15) HE22 GLN 59 + HB2 PRO 58 OK 90 98 100 92 2.3-4.6 164/4.3=35, ~846=35...(7) Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 358 OK 97 97 100 100 3.2-3.5 156=96, 2.2/168=96...(25) 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 = 1.00: H VAL 119 + HB2 PRO 358 OK 100 100 100 100 5.2-5.8 1312/2133=78...(8) Violated in 19 structures by 0.41 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 59 + HB2 PRO 58 OK 100 100 100 100 3.0-3.1 4.3=100 H ALA 116 + HB2 PRO 358 OK 93 93 100 100 4.9-5.4 3.0/2132=78, 2.9/2136=77...(15) H GLY 127 - HB2 PRO 358 far 0 100 0 - 8.8-17.3 H GLN 101 - HB2 PRO 358 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: * QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.0-3.1 8332/2.3=96, 230/1.8=92...(16) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 92 + HB3 PRO 358 OK 98 99 100 100 4.9-5.6 3.8/170=55, 2.2/2175=52...(18) HZ PHE 92 + HB3 PRO 358 OK 87 87 100 100 2.0-2.5 170=80, 168/1.8=78...(21) HE22 GLN 59 + HB3 PRO 58 OK 60 100 63 96 3.8-6.2 1.7/848=45, 164/4.3=37...(11) H LEU 96 - HB3 PRO 358 far 0 71 0 - 6.7-8.0 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 358 OK 99 99 100 100 2.8-3.4 156/1.8=95, 2.2/170=90...(22) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.9-4.0 4.3=98, 836/2.3=84...(13) H ALA 116 - HB3 PRO 358 far 0 100 0 - 5.9-6.5 H GLN 101 - HB3 PRO 358 far 0 100 0 - 8.0-9.5 H GLY 127 - HB3 PRO 358 far 0 96 0 - 9.0-16.3 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 - 6.1-6.6 H GLU 53 - HG2 PRO 58 far 0 79 0 - 8.2-9.1 H GLU 54 - HG2 PRO 58 far 0 96 0 - 9.1-9.6 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.5-9.8 Violated in 20 structures by 1.48 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.98: * H GLN 59 + HG2 PRO 58 OK 98 98 100 100 2.0-2.1 832/2.3=80, 2166/1.8=77...(10) H ALA 116 - HG2 PRO 358 far 0 97 0 - 6.2-6.8 H GLY 127 - HG2 PRO 358 far 0 98 0 - 6.5-16.1 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 4.6-4.9 8332/1.8=99, 230/2.3=96...(12) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.92: * QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 4.2-4.5 8332/2.3=96, 2160/1.8=87...(12) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.78: * H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.7-2.7 832=78, 836/2.3=74...(11) H GLY 127 - HD2 PRO 358 far 2 78 3 - 5.6-15.9 H ALA 116 - HD2 PRO 358 far 0 99 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 85 87 100 98 4.4-4.4 721/2.9=83, 3.4/2085=50...(10) HA ALA 55 + HA GLU 54 OK 62 63 100 98 4.7-4.8 2117=56, 3.6/813=53...(10) HA THR 56 - HA GLU 54 far 0 100 0 - 6.4-6.5 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.4-10.0 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 2.0-3.3 2190/101=51, 2.2/2184=48...(20) 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 3.9-4.7 2.2/2183=90, 243/3.4=79...(20) Violated in 12 structures by 0.03 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 57 + HA GLU 54 OK 100 100 100 100 3.1-3.3 825/3.4=65, 826/4.6=62...(12) H LEU 122 - HA GLU 354 far 0 63 0 - 8.8-10.2 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: * H THR 56 + HA GLU 54 OK 99 99 100 100 4.4-4.5 813=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): 3 out of 3 assignments used, quality = 1.00: * H GLU 54 + HA GLU 54 OK 98 98 100 100 2.8-2.8 2.9=100 H GLU 53 + HA GLU 54 OK 75 83 100 90 4.7-5.1 4.8/2184=30, 4.5/2085=29...(10) H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 3 out of 9 assignments used, quality = 1.00: * HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-3.3 101=100, 2.9/1344=39...(10) HD3 PRO 58 + QG GLU 54 OK 46 90 83 62 3.9-6.5 2154=20, 2161/2191=19...(7) HD2 PRO 97 + QG GLU 354 OK 32 95 65 53 4.4-5.5 40/243=19, 1.8/3380=18...(8) HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 6.4-6.7 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 7.8-8.9 QA GLY 128 - QG GLU 354 far 0 99 0 - 8.0-15.9 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 8.1-8.3 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 8.8-21.3 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 9.0-14.2 Violated in 2 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 4.4-5.7 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 5.6-7.3 QB GLU 99 - QG GLU 354 far 0 76 0 - 6.7-7.8 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.2-9.0 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: * QE TYR 52 + QG GLU 54 OK 99 100 100 99 2.1-3.6 2.2/243=68, 2183/101=59...(15) Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.90: * QD TYR 52 + QG GLU 54 OK 90 90 100 100 3.8-4.7 2.2/2190=82, 243=75...(16) Violated in 7 structures by 0.05 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 2.0-3.4 1344=82, 2.9/101=66...(7) H ALA 55 + QG GLU 54 OK 69 71 100 97 2.3-4.6 809=65, 3.6/101=56...(7) H GLU 53 - QG GLU 54 far 0 76 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: * QE TYR 52 + QB GLU 54 OK 99 99 100 100 2.7-4.5 2190/2.1=92, 2183/2.5=92...(11) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 54 + QB GLU 54 OK 96 96 100 100 2.1-2.7 3.4=100 H ALA 55 + QB GLU 54 OK 69 71 100 97 2.9-3.5 4.0=84, 809/2.1=50...(6) H GLU 53 - QB GLU 54 far 0 76 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 2.0-4.0 2.1/2196=88, 3.2/1873=74...(22) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.3-7.8 Violated in 1 structures by 0.01 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 2.4-4.9 8308/3.0=60, 3.2/1873=57...(21) Violated in 11 structures by 0.44 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.58: QB ALA 116 + HA GLN 359 OK 58 60 100 97 3.0-3.6 2205/2203=49...(10) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.3-6.5 HG3 GLN 91 - HA ARG 346 far 0 58 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.7-3.4 1.8/1873=70, 883/877=57...(18) HB2 LEU 45 + HA ARG 46 OK 56 57 100 97 4.3-4.8 665/3.0=65, ~667=38...(10) QB ARG 48 - HA ARG 46 poor 19 37 53 - 5.0-5.6 HG3 ARG 123 - HA GLN 359 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.70: * QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.8-3.6 4.4=100 HB2 PHE 47 + HA ARG 46 OK 30 36 100 85 5.9-6.1 ~658=33, ~662=32...(6) HB2 PHE 50 - HA ARG 46 lone 0 53 100 1 5.2-5.8 QD ARG 124 - HA GLN 359 far 0 63 0 - 9.0-15.3 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 2 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 359 far 0 83 0 - 6.0-9.6 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: * QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 5.9-7.1 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 8.1-9.3 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 9.8-11.9 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 9.8-10.7 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 6 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 - 6.5-7.3 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 6.8-9.5 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 8.9-11.0 QB GLU 85 - HG3 GLN 359 far 0 96 0 - 9.2-11.9 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 9.9-12.0 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 = 1.00: * HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.2-3.8 1316=86, 2204/1.8=67...(13) QA GLY 127 - HG3 GLN 359 far 0 99 0 - 6.6-19.4 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 8.0-10.8 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 9.0-11.4 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 9.2-11.0 Violated in 6 structures by 0.11 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.97: * HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 3.0-3.6 129=87, 2203/1.8=76...(10) QA GLY 127 - HG2 GLN 359 far 0 100 0 - 6.7-19.5 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 8.7-11.0 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 9.2-10.4 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 9.8-11.2 Violated in 9 structures by 0.02 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG3 GLN 359 OK 85 85 100 100 2.5-4.6 2206/1.8=74, 1622=60...(10) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 7.4-8.0 Violated in 9 structures by 0.21 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG2 GLN 359 OK 85 85 100 100 3.2-4.5 2205/1.8=78, 850/3.5=57...(8) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 6.7-8.2 Violated in 11 structures by 0.13 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.44: * QD1 LEU 62 + HG3 GLN 59 OK 44 68 65 100 3.6-7.9 2.1/8211=86, 2208/1.8=75...(13) Violated in 11 structures by 1.21 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.29: * QD1 LEU 62 + HG2 GLN 59 OK 29 68 43 100 4.8-7.2 2207/1.8=83, 2.1/2267=78...(11) Violated in 20 structures by 1.45 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 4 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 359 far 0 96 0 - 6.4-7.0 H GLY 127 - HA GLN 359 far 0 100 0 - 9.1-20.3 H LEU 68 - HA ARG 46 far 0 43 0 - 9.2-9.5 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 - 8.9-9.1 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 3 assignments used, quality = 0.97: * H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-2.6 3.2=100 H GLY 127 - QB GLN 359 far 0 97 0 - 6.4-17.9 H ALA 116 - QB GLN 359 far 0 99 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 60 + QB GLN 59 OK 95 100 100 95 2.4-2.6 4.0=65, 2220/2.5=35...(8) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.98: * H ALA 61 + QB GLN 59 OK 98 98 100 100 4.5-4.8 174/2212=85, 178/897=69...(9) H ALA 117 - QB GLN 359 far 0 83 0 - 7.4-8.2 H ARG 123 - QB GLN 359 far 0 73 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 62 + QB GLN 59 OK 100 100 100 100 4.6-4.8 877/2.5=94, 880/2.5=82...(12) H GLN 64 - QB GLN 59 far 0 100 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 62 + HA GLN 59 OK 100 100 100 100 3.3-3.5 877=97, 175/3.5=52...(14) H LEU 45 + HA ARG 46 OK 52 55 100 94 5.2-5.3 126/3.0=69, 684/2.5=64...(4) H GLN 64 - HA GLN 59 far 0 97 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.90: * H ALA 63 + HA GLN 59 OK 90 90 100 100 4.4-4.8 897/2.5=70, 176/877=70...(8) H HIS 51 - HA ARG 46 far 0 43 0 - 6.8-7.6 H ALA 117 - HA GLN 359 far 0 90 0 - 7.1-7.7 Violated in 20 structures by 0.20 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: * HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 3.4-4.1 3.5=100 HZ PHE 92 - HG3 GLN 359 far 9 95 10 - 5.6-8.1 QD PHE 92 - HG3 GLN 359 far 0 95 0 - 6.9-9.3 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 3 assignments used, quality = 0.95: * HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.5 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 8.6-9.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.78: * H GLN 59 + HG3 GLN 59 OK 78 78 100 100 3.3-3.8 2223/1.8=71, 3.0/2203=62...(13) H ALA 116 - HG3 GLN 359 far 0 99 0 - 5.8-8.3 H GLY 127 - HG3 GLN 359 far 0 78 0 - 6.0-19.3 Violated in 1 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.83: H GLU 60 + HG3 GLN 59 OK 83 87 100 96 4.7-5.0 3.5/2203=64, 2212/2.5=58...(5) Violated in 20 structures by 0.74 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 3.4-4.0 3.5=100 HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 6.0-8.1 QD PHE 92 - HG2 GLN 359 far 0 95 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.95: * HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-3.3 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 7.5-9.8 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.2-12.6 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.63: * H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.9-4.1 2219/1.8=75, 3.0/2204=62...(10) H GLY 127 - HG2 GLN 359 far 0 63 0 - 6.3-19.6 H ALA 116 - HG2 GLN 359 far 0 96 0 - 6.7-8.0 Violated in 14 structures by 0.12 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.67: H GLU 60 + HG2 GLN 59 OK 67 73 100 91 4.0-5.1 3.5/2204=66, 4.6/2223=48...(4) Violated in 14 structures by 0.52 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.84: * QB ALA 63 + HA GLU 60 OK 84 97 100 87 2.4-2.7 900/389=50, 2234/3.0=35...(7) QG ARG 74 - HA GLU 67 far 0 54 0 - 6.6-8.6 QB ALA 63 - HA GLU 67 far 0 86 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: * HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.6-3.4 135/1.8=68, 1324=59...(17) HA THR 56 - HG3 GLU 60 far 4 81 5 - 4.0-6.2 HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 6.2-7.7 HA GLU 53 - QG GLU 399 far 0 90 0 - 8.8-12.3 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 9.1-10.4 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.1-3.8 135=91, 3.0/138=63...(14) HA THR 56 + HG2 GLU 60 OK 58 65 93 96 3.7-5.8 3.2/2231=42, 3.0/2104=39...(15) HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 6.1-7.3 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 7.4-10.7 Violated in 13 structures by 0.11 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.8-3.0 3.0=100 HA THR 56 + HB3 GLU 60 OK 40 65 65 95 4.3-5.0 3.2/2233=39, ~2465=23...(17) HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.7-6.2 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 6.6-9.0 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: * QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 3.0-3.7 1765=79, 2231/1.8=73...(18) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 8.0-9.8 QG2 THR 56 - QG GLU 399 far 0 85 0 - 9.9-12.9 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 = 0.88: HG12 ILE 100 + QG GLU 99 OK 88 90 100 99 3.2-4.3 3476/2.1=70, ~2725=45...(11) HB3 LEU 122 - QG GLU 99 lone 11 83 90 15 4.0-5.2 1611/1613=9, 3473/3475=6 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.8-10.7 Violated in 8 structures by 0.18 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: * QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 1.8-3.9 1765/1.8=77, 2.1/2104=62...(15) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 8.5-10.0 Violated in 1 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 - 9.1-11.0 Violated in 20 structures by 6.12 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: * QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.9-2.0 2236/1.8=74, 1765/3.0=58...(18) HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 6.6-10.5 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.52: QB ALA 63 + HB3 GLU 60 OK 52 68 88 87 4.3-5.2 2225/3.0=49, 863/862=34...(6) QG ARG 66 - HB2 GLU 381 lone 0 85 40 0 3.9-6.5 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 7.1-10.0 QG ARG 74 - HB2 GLU 381 far 0 92 0 - 8.9-13.7 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 9.4-10.4 Violated in 20 structures by 1.22 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 3 out of 7 assignments used, quality = 0.95: QG ARG 66 + QB GLU 67 OK 81 86 100 94 2.7-2.8 2456/2.5=43, 4.8/951=37...(11) QB ALA 63 + HB2 GLU 60 OK 61 68 95 94 4.4-5.1 2234/1.8=73, 2225/3.0=49...(7) QB ALA 63 + HB3 GLN 64 OK 28 31 98 90 4.7-5.1 911/910=50, 2326/3.0=44...(7) QB ALA 63 - QB GLU 67 poor 13 64 55 38 4.8-5.3 4.8/2466=18, 953/951=15, ~214=12 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.8-6.3 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.1-9.2 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 9.3-10.6 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 8 assignments used, quality = 0.97: * QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 2.0-3.5 2233/1.8=75, 2231/138=61...(20) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.6-6.9 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 8.0-8.6 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.3-8.9 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.6-9.0 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 9.3-10.6 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.4-10.0 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.7-5.0 1.7/914=91, 923=81...(10) HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.5-11.3 Violated in 1 structures by 0.01 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 1.9-4.3 914=93, 2242/1.8=80...(10) H LEU 122 - QG GLU 99 far 0 86 0 - 6.9-8.0 Violated in 1 structures by 0.01 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 60 + HG3 GLU 60 OK 100 100 100 100 3.9-4.4 2245/1.8=77, 862/3.0=76...(15) H GLN 105 - QG GLU 99 far 0 89 0 - 8.4-8.8 Violated in 19 structures by 0.30 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 - 5.9-7.6 Violated in 20 structures by 2.83 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 3 assignments used, quality = 0.94: H LEU 62 + HG3 GLU 60 OK 68 87 83 96 5.2-7.2 171/2239=64, 2244/1.8=51...(8) * H ALA 102 + QG GLU 99 OK 60 69 100 87 5.0-5.4 2033/3.5=70, 458/243=31...(6) H GLN 64 + HG3 GLU 60 OK 50 65 95 80 4.2-7.1 388/2237=41, 6.8/2238=35...(6) Violated in 1 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 = 1.00: * HE21 GLN 64 + HG2 GLU 60 OK 100 100 100 100 2.8-4.4 914/1.8=86, ~923=57...(10) Violated in 6 structures by 0.08 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 = 0.70: H LEU 62 + HG2 GLU 60 OK 57 87 73 90 5.5-7.2 171/2245=67, 2241/1.8=32...(7) * H GLN 64 + HG2 GLU 60 OK 30 65 73 63 5.6-7.2 6.8/2242=38, 2241/1.8=23...(4) Violated in 19 structures by 0.42 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: * H GLU 60 + HG2 GLU 60 OK 97 97 100 100 3.7-4.4 2250/138=75, 2239/1.8=72...(15) Violated in 19 structures by 0.29 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 2.9=100 H CYS 69 + HA GLU 67 OK 65 89 100 72 4.7-4.8 959/3.6=48, 198/196=29 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 62 + HA GLU 60 OK 98 99 100 100 4.1-4.5 177/3.5=70, 176/389=68...(11) H GLN 64 + HA GLU 60 OK 95 100 100 95 4.5-5.0 911/2225=76, 180/389=68...(6) H GLN 64 - HA GLU 67 far 0 91 0 - 7.6-7.9 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 3.0-4.1 2252/1.8=80, 4.5=60...(11) H ALA 61 - HB3 GLN 64 far 0 33 0 - 7.4-7.9 H ALA 61 - QB GLU 67 far 0 66 0 - 9.7-10.5 Violated in 13 structures by 0.21 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 2.1-2.8 862/1.8=64, 4.0=50...(17) H CYS 69 - QB GLU 67 far 0 96 0 - 5.3-5.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.3-7.9 H GLU 60 - HB3 GLN 64 far 0 44 0 - 9.3-9.7 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 2 assignments used, quality = 0.97: * H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.3-3.4 862=94, 2250/1.8=76...(17) H CYS 69 - HB2 GLU 381 far 0 97 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.69: H ALA 61 + HB3 GLU 60 OK 69 71 100 98 2.8-3.1 2249/1.8=67, 172/862=51...(9) Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.73: H GLN 71 + QB GLU 67 OK 73 91 100 80 5.1-5.6 2481/2.5=65, 278/2463=26...(4) H ARG 74 - QB GLU 67 far 0 53 0 - 8.5-8.9 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.3-9.9 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 97 100 100 97 3.4-3.8 910/2332=49, 908/2349=46...(10) H LEU 93 - HA ARG 108 far 0 73 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 99 5.2-5.4 172/3.0=85, 1671/2.1=84...(5) H GLN 105 - HA ARG 108 far 2 69 3 - 5.8-6.9 H GLN 105 - HA GLN 107 far 0 91 0 - 6.7-7.2 H CYS 69 - HA ALA 61 far 0 100 0 - 9.4-10.6 Violated in 20 structures by 0.76 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: * QE PHE 50 + HA ALA 61 OK 96 96 100 100 2.8-3.3 71=96, 266/2.1=83...(7) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 7.6-8.9 H GLU 67 - HA ALA 61 far 0 97 0 - 7.8-8.6 Violated in 20 structures by 3.62 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 1.8-4.2 2361=74, 2.1/2374=61...(25) QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 5.3-7.8 Violated in 3 structures by 0.11 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 362 OK 100 100 100 100 1.9-3.9 8196=99, 8300/2.1=58...(21) QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.4-7.9 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 6.6-7.5 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 7.1-8.5 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 7.1-8.5 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 7.6-11.0 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 7.7-8.4 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.8-8.8 Violated in 11 structures by 0.31 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 362 far 2 97 3 - 4.5-5.0 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.78: * HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.2-3.2 3.2=100 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 4.8-8.2 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.6-5.8 Violated in 5 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 61 + QD2 LEU 62 OK 100 100 100 100 2.4-2.7 8145/8215=50, 882/888=48...(17) HB3 PRO 112 + QD2 LEU 362 OK 95 95 100 100 2.8-4.6 1.8/3752=58, 2.3/8268=51...(26) HG LEU 96 - QD2 LEU 362 far 2 81 3 - 4.7-6.8 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 6.7-8.0 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.5-9.1 Violated in 1 structures by 0.02 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 3 out of 10 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 100 100 100 100 2.2-3.9 3752=73, 3792/2.1=57...(27) HB3 PRO 58 + QD2 LEU 62 OK 57 71 98 83 4.2-4.9 8257/1618=38...(8) QB GLN 59 + QD2 LEU 62 OK 56 97 58 100 3.9-5.4 2.5/8211=51, 2.5/8214=41...(26) QB GLU 85 - QD2 LEU 362 far 0 76 0 - 5.2-7.1 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.7-7.2 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.5-8.3 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.9-9.0 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 8.2-9.0 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 8.3-9.4 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.2-10.7 Violated in 4 structures by 0.01 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.52: HG2 GLN 59 + QD2 LEU 62 OK 52 99 53 100 4.5-6.9 2208/2.1=71...(10) HG2 GLU 113 - QD2 LEU 362 poor 20 60 33 - 5.4-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.8-7.4 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 7.3-9.0 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.4-9.6 Violated in 14 structures by 1.32 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.91: HB2 PHE 92 + QD2 LEU 362 OK 73 73 100 100 2.2-3.6 1.8/8212=71, 2.7/147=65...(19) HB3 PHE 92 + QD2 LEU 362 OK 65 65 100 99 3.2-4.6 2.7/147=65, 1.8/3238=48...(16) HD2 ARG 66 - QD2 LEU 62 far 2 97 3 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 362 OK 100 100 100 100 1.8-3.2 8196/2.1=87, 2288/2.1=51...(18) QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 7.0-9.2 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 7.3-8.7 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.6-8.7 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.6-9.1 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 8.2-9.9 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.5-9.7 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 2.0-2.4 3.2=100 HG3 GLN 91 - QD1 LEU 362 far 2 95 3 - 4.5-8.5 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 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 362 OK 58 97 63 95 4.3-5.2 1678/2.1=40, 3.1/8310=35...(14) HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.53 A): 1 out of 8 assignments used, quality = 0.96: * HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-3.2 3.2=100 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 5.5-7.1 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.6-8.5 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 8.3-9.7 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.3-11.4 QE MET 83 - QD1 LEU 362 far 0 98 0 - 9.5-11.5 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.7-12.5 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 99 100 100 99 3.6-4.8 8209/2.1=57, 882/889=50...(11) HB3 PRO 112 + QD1 LEU 362 OK 95 95 100 100 2.4-3.3 3791=60, 1.8/8265=57...(26) HB3 GLU 113 - QD1 LEU 362 far 8 76 10 - 4.9-7.4 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.3-7.3 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.8-9.1 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 362 OK 100 100 100 100 1.9-2.3 8265=64, 3752/2.1=61...(27) QB GLN 59 + QD1 LEU 62 OK 41 97 43 100 4.1-6.2 2.5/2196=54, 3.2/8308=47...(24) QB GLU 85 + QD1 LEU 362 OK 30 76 75 52 4.1-5.6 3033/8300=28...(4) HB3 PRO 58 - QD1 LEU 62 far 2 71 3 - 5.0-7.2 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.6-8.0 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 7.2-8.8 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.7-9.1 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 7.8-8.5 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 2 out of 5 assignments used, quality = 0.70: HG2 GLU 113 + QD1 LEU 362 OK 53 85 63 100 4.0-7.6 1.8/3835=65, 3832=57...(9) * HG2 GLN 59 + QD1 LEU 62 OK 37 87 43 100 4.8-7.2 2267/2.1=62, ~8211=56...(12) HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 7.1-9.3 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 7.3-8.6 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 7.7-8.8 Violated in 13 structures by 0.69 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.94: HB2 PHE 92 + QD1 LEU 362 OK 85 85 100 100 2.3-3.8 ~8212=73, 3238/2.1=69...(18) HD2 ARG 66 + QD1 LEU 62 OK 59 99 65 91 5.3-6.9 3.3/8302=87, 1290/4.0=15...(4) Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 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; 4.27 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 = 0.87: * QD1 LEU 65 + HG LEU 62 OK 87 97 90 100 2.8-6.4 2261/2.1=95, 2368/3.7=68...(11) QD2 LEU 89 - HG LEU 362 far 8 65 13 - 6.1-9.5 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.4-9.9 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 8.7-11.8 Violated in 3 structures by 0.25 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 2.3-2.5 3.0=100 QB LEU 84 - HG LEU 362 far 0 100 0 - 7.6-9.9 HG LEU 89 - HG LEU 362 far 0 60 0 - 8.9-10.8 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.49 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 61 + HG LEU 62 OK 99 99 100 100 3.6-5.2 8209/2.1=87, 882/884=81...(11) HB3 PRO 112 + HG LEU 362 OK 61 78 78 100 4.1-6.1 3791/2.1=62, 3751/2.1=60...(26) QB ARG 66 - HG LEU 62 far 4 71 5 - 5.9-7.2 HG LEU 96 - HG LEU 362 far 0 96 0 - 7.3-9.3 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 9.9-11.3 Violated in 6 structures by 0.09 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.6-10.3 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 3 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 362 far 0 100 0 - 6.5-7.7 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 10.0-11.2 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 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 362 OK 100 100 100 100 3.7-5.1 8196/2.1=98, 8300/2.1=94...(11) QD1 LEU 93 - HG LEU 362 far 0 68 0 - 6.9-10.2 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 8.8-10.3 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 9.2-12.6 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.2-10.3 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 9.3-10.4 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 9.7-11.7 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 9.9-12.1 Violated in 10 structures by 0.17 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.56 A): 3 out of 7 assignments used, quality = 1.00: HA PRO 112 + QD2 LEU 362 OK 96 96 100 100 3.7-4.8 2.3/3752=55, 3746=53...(26) HA GLN 59 + QD2 LEU 62 OK 96 96 100 100 2.0-4.0 2196/2.1=54, 877/888=44...(23) HA PHE 92 + QD2 LEU 362 OK 70 71 100 98 3.6-4.8 3.0/8212=46, 3.7/147=42...(13) HA GLN 91 - QD2 LEU 362 far 0 100 0 - 7.0-8.5 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 7.4-9.5 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 7.6-10.2 QA GLY 127 - QD2 LEU 362 far 0 100 0 - 10.0-17.9 Violated in 1 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 3 out of 6 assignments used, quality = 1.00: HA PRO 112 + QD1 LEU 362 OK 96 96 100 100 3.2-4.0 2.3/8265=50, 2.3/3791=48...(27) * HA GLN 59 + QD1 LEU 62 OK 96 96 100 100 2.4-4.9 2196=66, 3.0/8308=48...(22) HA PHE 92 + QD1 LEU 362 OK 32 71 50 91 4.0-5.6 ~8212=26, 3228/2.1=25...(13) HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.9-8.1 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 6.9-8.8 HA GLN 82 - QD1 LEU 362 far 0 92 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.98: * HA GLN 59 + HG LEU 62 OK 96 96 100 100 2.3-4.0 2196/2.1=80, 877/884=76...(20) HA PRO 112 + HG LEU 362 OK 55 96 58 100 5.0-6.5 3746/2.1=74, 3745/2.1=71...(23) HA PHE 92 - HG LEU 362 far 2 71 3 - 4.7-7.3 HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.7-11.1 HA GLN 91 - HG LEU 362 far 0 100 0 - 8.9-11.1 HA GLN 82 - HG LEU 362 far 0 92 0 - 9.0-11.7 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 3 assignments used, quality = 0.92: * H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.5 3.6=100 H HIS 51 - HA LEU 62 far 0 87 0 - 9.4-10.8 H GLU 90 - HA LEU 362 far 0 100 0 - 9.6-10.2 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 84 85 100 99 3.0-3.4 2400/2368=54...(13) H ARG 66 + HA LEU 62 OK 59 63 100 94 3.5-4.0 948/779=27, 211=26...(15) HE ARG 44 - HA LEU 45 lone 6 71 68 13 3.7-7.4 4.9/147=13 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.52 A): 3 out of 5 assignments used, quality = 0.99: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 83 97 100 86 4.0-4.5 180/3.6=49, 911/5.0=31...(11) * H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 3.0=100 H LEU 93 - HA LEU 362 far 0 100 0 - 8.1-8.8 HE1 HIS 51 - HA LEU 45 far 0 64 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 1 out of 4 assignments used, quality = 0.68: H GLN 59 + HB2 LEU 62 OK 68 68 100 100 5.3-5.9 838=68, ~1873=65...(17) H ALA 116 - HB2 LEU 362 far 0 97 0 - 7.4-8.3 H LEU 89 - HB2 LEU 362 far 0 99 0 - 9.0-9.8 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.0-9.6 Violated in 20 structures by 0.48 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.81: * H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.4-3.9 4.6=80, 899/1.8=76...(7) H ALA 117 - HB3 LEU 362 far 0 97 0 - 9.3-10.3 H GLU 90 - HB3 LEU 362 far 0 100 0 - 9.6-10.9 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 - 6.9-7.4 H LEU 89 - HB3 LEU 362 far 0 99 0 - 7.3-8.6 H ALA 116 - HB3 LEU 362 far 0 97 0 - 7.6-8.5 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.3-8.8 Violated in 20 structures by 1.75 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 92 + HG LEU 362 OK 97 97 100 100 3.6-5.1 147/2.1=96, ~8216=73...(20) * HE22 GLN 59 + HG LEU 62 OK 88 93 95 99 3.6-6.6 857/2.1=80, ~852=64...(8) H LEU 96 - HG LEU 362 far 0 99 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 4.1-5.3 2311/2.1=86, 176/884=79...(8) H ALA 117 - HG LEU 362 far 0 97 0 - 7.0-8.2 H GLY 94 - HG LEU 362 far 0 68 0 - 9.0-11.1 H GLU 90 - HG LEU 362 far 0 100 0 - 9.4-11.0 Violated in 11 structures by 0.13 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.85: * H LEU 62 + HG LEU 62 OK 85 85 100 100 2.3-3.9 884=85, 888/2.1=60...(17) H GLN 64 - HG LEU 62 far 0 97 0 - 6.2-7.4 H LEU 93 - HG LEU 362 far 0 100 0 - 6.9-8.7 Violated in 6 structures by 0.04 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 362 OK 100 100 100 100 2.8-3.5 147/2.1=88, 150/8300=56...(26) HZ PHE 92 + QD1 LEU 362 OK 73 73 100 99 3.6-5.7 ~8216=56, ~166=55...(13) * HE22 GLN 59 + QD1 LEU 62 OK 70 100 70 100 2.2-7.4 857=80, 856/1619=71...(17) H LEU 96 - QD1 LEU 362 far 0 85 0 - 7.2-8.6 H PHE 50 - QD1 LEU 62 far 0 81 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 2 assignments used, quality = 0.88: QE PHE 92 + QD1 LEU 362 OK 83 83 100 100 3.2-4.5 166/2.1=78, 1657/1619=77...(24) QD PHE 50 + QD1 LEU 62 OK 28 100 40 71 5.3-7.2 277/1596=55, 2309/2.1=36 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.79: * H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.4-4.9 2311/2.1=78, 2299/2.1=66...(10) H ALA 117 + QD1 LEU 362 OK 40 100 40 100 5.7-7.8 1294/1619=86, 1299=73...(7) H GLU 90 - QD1 LEU 362 far 0 99 0 - 6.5-7.8 H GLY 94 - QD1 LEU 362 far 0 83 0 - 7.4-8.7 Violated in 18 structures by 0.08 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.96: * H LEU 62 + QD1 LEU 62 OK 95 95 100 100 3.3-4.1 889=93, 884/2.1=88...(20) H LEU 93 + QD1 LEU 362 OK 32 100 40 79 5.4-6.4 1173/2.1=55, 444/2277=24...(6) H GLN 64 - QD1 LEU 62 far 17 100 18 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 3 out of 4 assignments used, quality = 0.95: H ALA 116 + QD1 LEU 362 OK 83 97 85 100 4.1-6.0 3.0/1619=80, 978=80...(18) H LEU 89 + QD1 LEU 362 OK 62 99 65 97 4.8-6.0 4.2/8300=58, 1133/2.1=52...(10) * H GLN 59 + QD1 LEU 62 OK 29 68 43 100 4.4-6.8 3.0/2196=65, 2295/3.2=43...(23) H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.1-9.1 Violated in 14 structures by 0.15 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.94: * H LEU 65 + QD1 LEU 62 OK 84 85 100 98 4.4-6.0 2315/2.1=91, 202/905=51...(5) H ARG 66 + QD1 LEU 62 OK 61 63 100 98 4.1-5.9 3.4/8302=91, 948/2.1=54...(5) Violated in 1 structures by 0.01 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.93: H GLU 113 + QD1 LEU 362 OK 87 87 100 100 4.0-5.3 1274=87, 2316/2.1=77...(21) H VAL 88 + QD1 LEU 362 OK 49 95 58 91 5.5-7.0 1122/8300=75...(6) H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.9-9.8 Violated in 1 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 362 OK 100 100 100 100 2.6-3.3 147=100, 2.2/166=66...(30) HZ PHE 92 + QD2 LEU 362 OK 71 73 98 99 3.1-4.2 2.2/166=66, 3.8/147=47...(16) HE22 GLN 59 + QD2 LEU 62 OK 37 100 38 99 3.4-6.7 856/1618=50, 857/2.1=47...(17) H LEU 96 - QD2 LEU 362 far 0 85 0 - 5.8-7.6 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 362 OK 93 93 100 100 2.7-3.4 166=93, 2.2/147=82...(26) QD PHE 50 + QD2 LEU 62 OK 63 97 68 97 4.7-6.2 281/2374=63, 284/2261=60...(7) Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.92: * QE PHE 47 + QD2 LEU 62 OK 92 100 93 100 4.9-6.8 319/2374=84...(9) H GLU 67 - QD2 LEU 62 far 2 78 3 - 6.7-8.3 Violated in 19 structures by 0.68 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 3.9-4.2 904=76, 3.6/779=74...(14) H ALA 117 - QD2 LEU 362 far 0 97 0 - 5.9-7.4 H GLU 90 - QD2 LEU 362 far 0 100 0 - 6.4-8.6 H GLY 94 - QD2 LEU 362 far 0 68 0 - 7.2-8.4 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.1-9.7 Violated in 1 structures by 0.02 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.60: H GLN 91 + QD2 LEU 362 OK 39 99 40 100 5.8-7.8 1159/8196=84...(8) H ALA 115 + QD2 LEU 362 OK 34 81 43 100 6.2-7.0 3.1/1678=79, 1288/2.1=68...(8) H VAL 119 - QD2 LEU 362 far 0 76 0 - 6.9-8.0 H GLY 128 - QD2 LEU 362 far 0 93 0 - 9.7-18.7 Violated in 20 structures by 0.90 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.91: * H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.9-2.4 888=85, 884/2.1=70...(27) H GLN 64 + QD2 LEU 62 OK 42 97 48 91 5.1-5.6 180/904=42, 4.6/2315=30...(11) H LEU 93 - QD2 LEU 362 far 0 100 0 - 5.3-6.5 Violated in 1 structures by 0.02 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.99: H ALA 116 + QD2 LEU 362 OK 97 97 100 100 4.5-5.6 3.0/8208=77, 977=73...(15) H GLN 59 + QD2 LEU 62 OK 66 68 98 100 3.9-5.1 3.0/2195=56...(23) H LEU 89 - QD2 LEU 362 far 2 99 3 - 4.9-7.2 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.4-8.9 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.4-10.7 H GLY 127 - QD2 LEU 362 far 0 68 0 - 9.7-18.5 Violated in 10 structures by 0.13 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.94: * H LEU 65 + QD2 LEU 62 OK 94 95 100 100 4.4-5.3 938=70, 936/2261=64...(12) Violated in 12 structures by 0.23 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.57: H GLU 113 + QD2 LEU 362 OK 57 96 60 100 5.0-6.4 1275=87, 3.0/8213=86...(19) H VAL 88 - QD2 LEU 362 far 2 85 3 - 5.7-8.2 H GLY 110 - QD2 LEU 362 far 0 78 0 - 9.5-10.4 Violated in 20 structures by 1.33 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 362 OK 98 98 100 100 4.1-5.8 1172=82, 2401/2361=61...(17) Violated in 13 structures by 0.50 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 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.94: * H ARG 66 + HA ALA 63 OK 94 98 100 96 3.8-4.0 213=57, 208/3.6=52...(8) Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.98: H LEU 62 + HA ALA 63 OK 89 95 100 94 5.1-5.3 876=76, 176/2.9=69...(5) * H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.90: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 3.4-4.2 2326=66, 907/911=50...(11) HB3 ASP 120 + QB ALA 117 OK 36 36 100 98 4.7-4.8 3899/2.1=74, ~1492=50...(7) Violated in 1 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 HG2 GLN 71 - QB GLU 67 far 3 53 5 - 4.8-6.5 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.0-6.0 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.3-6.8 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.4-6.2 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.7-7.3 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.85 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 - 4.4-5.2 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 5.4-6.0 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.7-7.6 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 7.6-8.8 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.7-10.3 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; 4.12 A): 1 out of 2 assignments used, quality = 0.91: * QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 3.4-4.2 911/907=70, 2321=55...(10) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.7-6.8 Violated in 1 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 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 2.3-5.3 2349/1.8=92, 2332/3.0=76...(9) HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.1-8.3 Violated in 1 structures by 0.04 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.94: * HA ALA 61 + HB2 GLN 64 OK 94 95 100 100 3.4-4.3 2332/1.8=85...(8) HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.5-9.3 Violated in 10 structures by 0.05 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.13 A): 2 out of 13 assignments used, quality = 1.00: * HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLN 64 + QB GLU 67 OK 52 68 100 76 2.9-3.6 2454/2.5=33, 2453/2.5=33...(5) HA ALA 63 - QB GLU 67 far 0 49 0 - 5.0-5.5 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.4-6.9 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.4-6.6 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 7.1-7.9 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 7.4-9.4 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.5-8.1 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.3-9.0 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.4-9.2 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.6-9.3 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.7-9.1 HA PHE 50 - QB GLN 71 far 0 70 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.46: HA ALA 61 + HB3 GLN 64 OK 46 95 50 98 5.0-5.4 2330/1.8=65...(7) HB THR 56 - HB2 GLU 60 poor 16 49 33 - 4.6-5.9 HA ALA 61 - HB2 GLU 60 poor 16 49 33 - 4.9-5.6 HA ALA 61 - QB GLU 67 far 0 60 0 - 8.0-8.9 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.0-9.3 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.9-9.6 Violated in 20 structures by 1.47 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 10.0-12.5 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 2.4-2.6 3.0=78, 1.8/2335=65...(15) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.4-3.0 3.0=77, 1.8/2334=64...(15) QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.3-7.3 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.4-7.1 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 6.0-7.1 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.7-7.7 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 2 assignments used, quality = 1.00: * HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.5-4.1 3.4=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.5 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 - 7.7-9.4 Violated in 20 structures by 3.60 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-3.6 907=100, 908/1.8=70...(16) H LEU 62 + HG2 GLN 64 OK 69 95 93 79 4.6-7.4 3.6/2329=32, 176/895=29...(6) Violated in 1 structures by 0.01 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + HG2 GLN 64 OK 100 100 100 100 3.4-5.1 939=90, 2352/1.8=84...(11) Violated in 1 structures by 0.03 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 3.1-3.2 4.0=70, 225/275=55...(7) QE PHE 47 - QB GLU 67 far 0 46 0 - 6.7-7.5 H TRP 72 - QB GLU 67 far 0 68 0 - 7.4-7.8 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.5-7.9 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.6-8.3 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.5-9.8 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 - 6.4-7.1 Violated in 20 structures by 2.45 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.5-3.0 909=100, 910/1.8=83...(14) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.5-6.4 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 2.7-3.1 931=97, 2348/1.8=88...(6) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.53 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 - 6.6-7.1 H LEU 62 - HA GLN 64 far 0 95 0 - 7.0-7.2 H GLN 64 - HA TYR 52 far 0 70 0 - 7.8-8.7 H LEU 93 - HA TYR 352 far 0 71 0 - 8.8-9.5 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 9.2-9.4 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 - 7.6-8.5 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=100, 909/1.8=83...(15) H GLN 64 - QB GLU 67 far 2 67 3 - 5.1-5.7 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.2-6.0 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.4-6.9 H LEU 45 - QB GLN 71 far 0 65 0 - 6.5-7.3 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.2-7.6 H LEU 62 - QB GLU 67 far 0 60 0 - 8.6-9.1 Violated in 1 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.99: H LEU 65 + HB3 GLN 64 OK 99 100 100 99 3.8-4.3 931/1.8=72, 932=64...(10) H LEU 65 - QB GLU 67 far 2 67 3 - 5.0-5.5 H LEU 65 - HB2 GLU 60 far 0 56 0 - 8.2-8.9 HE ARG 44 - QB GLN 71 far 0 91 0 - 8.8-10.0 H LEU 65 - QB GLN 71 far 0 90 0 - 9.4-10.0 Violated in 20 structures by 0.61 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.93: * HA ALA 61 + HG3 GLN 64 OK 93 95 100 98 3.3-4.1 2332/2335=61...(7) HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.6-8.0 Violated in 2 structures by 0.02 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.1-3.4 908=100, 907/1.8=77...(14) H LEU 62 - HG3 GLN 64 far 0 99 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 4.2-4.9 2348/2335=77...(6) Violated in 19 structures by 0.49 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 3.5-3.7 3.4=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 9.3-10.9 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 - 8.6-9.3 Violated in 20 structures by 4.64 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 100 3.9-4.1 3.0/943=71, 3.5/954=47...(16) * HA LEU 62 + HB3 LEU 65 OK 96 97 100 99 3.5-3.7 2368/3.2=68, 779/2367=44...(14) HA LEU 84 - HB3 LEU 365 far 0 60 0 - 7.3-8.5 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 8.4-9.2 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 2.0-2.2 2368/3.2=65, 779/2366=48...(16) HA ARG 66 + HB2 LEU 65 OK 88 89 100 99 4.5-4.7 ~943=46, 2355/1.8=36...(17) HA LEU 84 - HB2 LEU 365 far 0 83 0 - 8.5-9.8 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 8.9-9.7 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.6-3.2 3.2=100 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 7.4-9.7 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 8.0-10.2 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 6 assignments used, quality = 1.00: * HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-2.5 3.2=100 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 6.2-8.4 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 6.6-9.4 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 7.1-9.4 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 9.2-11.9 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 5 assignments used, quality = 0.99: * HB2 PHE 50 + QD2 LEU 65 OK 97 100 98 100 3.0-5.3 1.8/2370=76, 2.6/281=75...(16) HB2 PHE 47 + QD2 LEU 65 OK 74 89 85 98 4.3-7.1 2.7/2404=66, 3.0/2379=46...(9) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.1-10.5 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.9-10.9 HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 9.2-10.5 Violated in 3 structures by 0.19 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.91: HB3 PHE 92 + QD2 LEU 365 OK 76 76 100 100 3.7-5.5 2.7/2402=66, 3.0/3229=58...(14) HB2 PHE 92 + QD2 LEU 365 OK 63 63 100 100 2.3-4.3 2.7/2402=66, 3.0/3229=58...(15) HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.8-9.7 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 7.0-8.6 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 1.8-4.2 2261=89, 2374/2.1=68...(23) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.7-8.1 Violated in 3 structures by 0.08 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 5 90 5 - 3.8-6.5 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 6.2-8.5 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.0-8.5 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 365 far 0 92 0 - 5.6-7.6 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 7.2-10.2 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 8.0-11.4 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 3 assignments used, quality = 0.94: QG1 VAL 88 + HB3 LEU 365 OK 94 96 100 99 2.4-2.9 2365/1.8=74, 8282/3.2=61...(7) QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.0-10.7 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.84: QG1 VAL 88 + HB2 LEU 365 OK 84 87 100 97 2.9-3.6 2364/1.8=75, 8282/3.2=60...(5) QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.1-4.4 2261/3.2=88, 2374/3.2=83...(13) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 8.1-8.4 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 2 assignments used, quality = 0.98: * QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.6-5.5 2261/3.2=87, 2366/1.8=80...(12) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.7-7.2 Violated in 6 structures by 0.13 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 99 1.9-3.6 779/2361=55, 3.0/887=45...(20) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.7-5.9 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 7.1-8.7 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 7.2-9.5 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 7.7-9.6 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 8.3-9.5 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.5-9.5 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.5-10.3 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 62 + QD2 LEU 65 OK 94 95 100 99 2.0-4.4 2368/2.1=76, 779/2374=56...(16) HA ARG 66 + QD2 LEU 65 OK 83 99 85 99 5.2-5.7 3.0/947=51, 103/2404=45...(16) HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 6.7-8.5 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 6.8-7.5 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 7.6-10.1 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.7-11.2 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.2-10.8 Violated in 12 structures by 0.02 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 2.3-4.4 2.6/281=73, 2011=70...(14) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.9-7.6 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.4-12.4 Violated in 3 structures by 0.08 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.78: * HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.1-2.5 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 14 95 15 - 4.2-6.3 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 6.9-8.0 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.97: * HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 + QD2 LEU 65 OK 32 81 50 79 4.5-6.9 2530/2404=23, 283/281=20...(11) QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.8-7.6 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.1-9.5 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 9.4-11.6 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 5 assignments used, quality = 1.00: * QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.3-5.4 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.4-8.4 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 6.2-8.1 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 2.8-5.2 2261/2.1=76, 2375/2.1=49...(18) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.4-7.6 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 8.9-11.7 Violated in 17 structures by 0.43 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: * QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 4.1-5.7 2261/2.1=90, 2374/2.1=81...(12) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 7.5-9.1 Violated in 11 structures by 0.37 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.6-3.0 3.0=100 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.5-8.1 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 7.9-12.7 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.5-9.2 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 68 + HA LEU 65 OK 96 97 100 99 2.5-4.9 2485=95, 2.1/166=32...(8) Violated in 8 structures by 0.41 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.89: * HA PHE 47 + QD2 LEU 65 OK 89 100 95 93 3.2-6.1 3.7/2404=69, 5.6/319=43...(6) HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 9.0-11.4 Violated in 3 structures by 0.22 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 66 + HG LEU 65 OK 99 99 100 100 6.1-6.5 ~947=54, ~943=50...(16) * HA LEU 62 + HG LEU 65 OK 95 95 100 100 3.6-4.6 2368/2.1=97, 4.0/2375=68...(14) HA3 GLY 94 - HG LEU 365 far 0 99 0 - 8.9-10.3 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 9.6-11.4 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 1.9-2.0 315=97, 2.2/302=84...(20) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 5.0-5.3 954=87, 210/943=70...(10) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 9.4-10.0 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.6-9.9 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 3.5-3.5 933=95, 930/1.8=82...(19) 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 99 99 100 99 4.9-5.1 954/1.8=82, 210/4.7=68...(9) * QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.5-3.7 315/1.8=93, 317/3.0=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 2.2-2.2 930=94, 933/1.8=75...(17) 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 365 far 0 81 0 - 7.6-8.2 Violated in 20 structures by 2.82 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 2.5-2.7 102=74, 2404/793=71...(12) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.6-3.3 2.2/2386=75, 315/3.0=75...(13) H GLU 67 + HA LEU 65 OK 81 83 100 98 4.1-4.2 210/3.6=63, 954/3.0=49...(13) H TRP 72 - HA LEU 65 far 0 78 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 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 3.5-3.6 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 98 99 100 99 4.2-4.4 4.6/930=75, 208/4.7=65...(9) * H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.4-4.9 887/3.2=71, 3.7/8142=70...(14) H LEU 93 - HB2 LEU 365 far 0 100 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HB3 LEU 65 OK 98 99 100 99 5.8-5.9 208/943=73, 4.6/933=72...(8) H LEU 62 + HB3 LEU 65 OK 90 90 100 100 6.0-6.5 887/3.2=71, 888/2367=58...(12) H LEU 93 - HB3 LEU 365 far 0 100 0 - 8.1-8.8 Violated in 16 structures by 0.05 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 47 + HG LEU 65 OK 100 100 100 100 2.0-4.1 319/2.1=99, 2397/2.1=96...(18) H GLU 67 + HG LEU 65 OK 80 83 100 97 6.1-6.6 954/3.0=61, 957/2.1=48...(9) Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.42 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HG LEU 65 OK 97 99 100 98 4.7-6.4 4.6/2393=68, 80/283=37...(10) H LEU 62 + HG LEU 65 OK 90 90 100 100 5.4-6.5 887/2.1=83, 3.7/8144=78...(14) H LEU 93 - HG LEU 365 far 0 100 0 - 7.4-9.0 Violated in 3 structures by 0.04 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.89: * H LEU 65 + HG LEU 65 OK 89 89 100 100 2.9-4.2 2400/2.1=77, 2408/2.1=74...(19) Violated in 1 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 365 OK 100 100 100 100 2.3-4.6 3230=95, 3229/2.1=43...(20) HA GLN 91 - QD1 LEU 365 far 0 85 0 - 5.4-6.8 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 5.9-8.2 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 7.2-9.4 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 9.2-12.9 Violated in 3 structures by 0.16 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 365 OK 92 92 100 100 3.0-4.6 2402/2.1=54, 149=49...(19) H LEU 96 - QD1 LEU 365 far 0 100 0 - 5.6-7.8 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.9-9.3 Violated in 3 structures by 0.13 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.2-3.1 284=100, 281/2.1=79...(16) QE PHE 92 + QD1 LEU 365 OK 64 76 85 100 4.4-5.7 2.2/8289=78, 164=48...(14) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.5-4.0 319/2.1=80, 317/2.1=77...(22) H GLU 67 - QD1 LEU 65 far 12 83 15 - 5.0-6.3 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 3.5-4.9 2404/2.1=83, 2.2/2397=74...(16) Violated in 17 structures by 0.58 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 5 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 97 99 100 98 3.4-4.7 80/284=49, 4.6/936=48...(11) * H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.4-4.2 887=71, 3.0/2368=70...(18) H LEU 93 + QD1 LEU 365 OK 85 100 85 100 5.3-7.5 3.6/2394=69, 421/2401=55...(10) HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.6-10.3 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.89: * H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.9-3.3 936=88, 2408/2.1=68...(16) 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 = 0.92: H PHE 92 + QD1 LEU 365 OK 92 99 93 100 3.6-5.8 2.9/2394=75, 1171/2.1=64...(18) Violated in 3 structures by 0.22 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 92 + QD2 LEU 365 OK 92 92 100 100 3.1-5.0 2395/2.1=84, 3.7/3229=48...(15) H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.3-7.4 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.3-11.6 Violated in 17 structures by 0.58 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 2.4-3.3 281=100, 284/2.1=76...(18) QE PHE 92 - QD2 LEU 365 far 11 76 15 - 4.6-6.6 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.9-10.1 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 2.1-4.9 303=81, 2.2/319=68...(21) Violated in 3 structures by 0.16 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.9-3.7 319=100, 2.2/2404=70...(26) H GLU 67 - QD2 LEU 65 far 0 83 0 - 5.8-6.4 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.2-10.5 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 9.3-11.4 Violated in 1 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 5 assignments used, quality = 0.99: H ALA 63 + QD2 LEU 65 OK 87 95 93 100 4.7-6.9 906/2.1=82, 2311/2374=73...(6) * H HIS 51 + QD2 LEU 65 OK 77 90 85 100 5.6-7.2 4.7/281=76, 4.4/2370=74...(7) H GLU 90 + QD2 LEU 365 OK 56 99 65 87 6.4-7.0 403/1153=70, 406/1171=55 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.5-12.0 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.7-11.6 Violated in 3 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 5 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 100 100 100 100 4.7-6.1 4.6/937=65, 80/281=63...(11) H LEU 93 + QD2 LEU 365 OK 99 100 100 99 5.0-6.2 3.6/3229=72, 421/1171=70...(7) H LEU 62 + QD2 LEU 65 OK 98 98 100 100 3.4-6.3 887/2.1=86, 888/2374=77...(15) H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.6-11.3 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.8-10.5 Violated in 1 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 3.4-4.2 937=88, 2400/2.1=74...(18) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.2-13.3 Violated in 17 structures by 0.11 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 365 OK 99 99 100 100 3.1-4.1 1171=99, 2401/2.1=95...(17) 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 366 far 0 92 0 - 7.0-9.2 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 8.6-11.5 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 366 OK 100 100 100 100 4.3-5.4 3144=98, 2425/2.1=82...(11) Violated in 20 structures by 0.92 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.87: QG1 VAL 88 + QG ARG 366 OK 87 100 88 100 4.9-6.2 3147/2.1=98, 2.1/3144=93...(10) QD2 LEU 86 - QG ARG 366 far 0 92 0 - 9.2-11.3 Violated in 20 structures by 1.27 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + QG ARG 66 OK 94 100 98 97 5.0-6.3 946/942=61, 2427/2.1=48...(9) QD1 LEU 84 + QG ARG 366 OK 79 96 90 92 2.4-6.8 3027/4.4=59, 2431/3.3=44...(5) QD1 LEU 87 - QG ARG 366 far 2 96 3 - 6.3-7.6 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 9.7-12.1 Violated in 11 structures by 0.17 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 2.1-2.4 2.5=100 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.4-9.8 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 9.6-11.4 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 366 far 0 97 0 - 7.1-12.3 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.3-8.0 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.6-3.3 3.4=100 HA LEU 62 + QG ARG 66 OK 22 78 40 71 4.6-6.0 185/2.1=32, 211/942=29...(5) HA LYS 80 - QG ARG 366 far 0 95 0 - 7.5-10.3 HA GLU 113 - QG ARG 366 far 0 100 0 - 9.6-11.6 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.98: * HA ALA 63 + QG ARG 66 OK 95 100 100 96 2.4-3.7 2319/942=70, 2422/2.5=63...(4) HA GLN 64 + QG ARG 66 OK 65 76 100 85 3.9-4.2 213/942=32, 214/4.8=31...(7) HA GLU 85 - QG ARG 366 far 4 73 5 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-3.1 3.3=100 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 6.4-11.0 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 7.3-12.3 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 8.5-14.3 QB ARG 66 - HD2 ARG 378 far 0 70 0 - 9.4-13.1 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 9 assignments used, quality = 1.00: * QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 74 - HD2 ARG 78 far 9 68 13 - 3.4-9.5 ?HB3 LEU 73 - HD2 ARG 78 far 2 28 8 - 4.5-9.2 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 5.5-12.0 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.0-12.3 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 7.3-11.8 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 8.7-14.7 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.3-11.9 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 2 out of 5 assignments used, quality = 0.97: * HA ALA 63 + HD3 ARG 66 OK 92 100 100 92 2.0-2.8 2422/1.8=68...(4) HA GLN 64 + HD3 ARG 66 OK 63 87 93 78 4.8-6.4 5.6/2433=36, 2418/2.5=27...(6) HA ARG 74 - HD2 ARG 78 far 5 34 15 - 5.7-9.6 HA GLU 85 - HD3 ARG 366 far 0 60 0 - 7.2-8.7 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.88: * HA ALA 63 + HD2 ARG 66 OK 88 100 100 88 2.5-4.1 2319/940=53, 2421/1.8=46...(4) HA GLN 64 - HD2 ARG 66 poor 18 87 28 74 4.3-6.9 2421/1.8=32, 214/949=28...(5) HA ARG 74 - HD2 ARG 78 far 3 32 10 - 5.7-9.6 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 6.6-8.1 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 8.5-11.9 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-2.6 3.3=100 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 6.4-11.0 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 8.1-11.4 HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 8.5-14.3 QB ARG 66 - HD2 ARG 378 far 0 68 0 - 9.4-13.1 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 QG ARG 74 - HD2 ARG 78 far 8 66 13 - 3.4-9.5 ?HB3 LEU 73 - HD2 ARG 78 far 2 27 8 - 4.5-9.2 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.0-12.3 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 6.9-11.0 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 7.3-11.8 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 8.7-14.7 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.9-12.0 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 366 OK 100 100 100 100 3.2-4.0 2.1/3147=82, 8234/2.5=78...(11) Violated in 8 structures by 0.04 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 366 OK 100 100 100 100 3.8-4.7 3147=100, 2.1/2425=72...(14) QD2 LEU 86 - QB ARG 366 far 0 92 0 - 7.5-9.8 Violated in 20 structures by 0.54 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 5.3-5.7 8282/3147=72, 946/941=53...(13) QD1 LEU 84 + QB ARG 366 OK 82 96 100 86 1.9-5.7 3027/3.3=52, 2431/2.5=39...(5) QD1 LEU 87 - QB ARG 366 poor 9 96 25 37 5.6-6.3 2431/2.5=37 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 8.7-10.3 Violated in 10 structures by 0.21 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.1 3.3=100 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 8.6-9.8 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 9.3-9.5 HD2 ARG 78 - QB ARG 366 far 0 78 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 366 OK 100 100 100 100 2.6-3.3 8234=99, 2425/2.5=52...(15) QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.4-9.1 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 8.4-8.6 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 9 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 366 OK 100 100 100 100 4.0-4.8 2.1/8234=92, 3147/2.5=83...(18) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 6.3-6.6 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 7.0-7.1 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.7-7.8 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 8.2-10.3 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 8.8-11.6 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.6-10.0 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 9.8-13.2 Violated in 20 structures by 0.42 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.92: QD1 LEU 84 + HA ARG 366 OK 74 96 85 91 2.2-5.5 3027/3.0=45, 2.5/8248=40...(8) QD1 LEU 87 + HA ARG 366 OK 70 96 90 81 4.7-5.5 8273=34, 3117/8248=33...(8) QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.7-5.9 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.8-7.8 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 7.7-9.6 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 9.6-11.1 Violated in 12 structures by 0.40 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 67 + QG ARG 66 OK 100 100 100 100 1.9-2.1 4.8=100 QE PHE 47 + QG ARG 66 OK 73 87 88 96 5.7-6.6 316/3144=69, ~103=48...(6) Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 poor 5 89 28 22 6.7-9.7 5.6/2421=21 Violated in 20 structures by 1.83 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 3.2-4.8 952/3.3=93, 949/1.8=93...(13) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.3-8.6 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.7-13.0 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 - 7.8-10.5 Violated in 20 structures by 3.33 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.48 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 67 + HD2 ARG 66 OK 100 100 100 100 2.3-5.0 952/3.3=95, 949=89...(14) HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.1-11.1 QE PHE 47 - HD2 ARG 66 far 0 76 0 - 7.3-8.4 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 67 + QB ARG 66 OK 100 100 100 100 2.7-3.5 952=98, 210/941=67...(14) QE PHE 47 + QB ARG 66 OK 28 76 45 83 5.1-5.7 ~103=36, 209/941=29...(7) HH2 TRP 72 - QB ARG 66 far 0 99 0 - 10.0-10.5 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 75 76 100 99 3.8-4.7 2.2/103=62, 316/8234=55...(15) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 9.1-9.6 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 3.3-4.1 940/1.8=92, 942/2.5=90...(11) H GLU 81 - HD3 ARG 366 far 3 65 5 - 5.9-10.4 H GLU 81 - HD2 ARG 78 far 1 39 3 - 5.6-10.0 Violated in 0 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.3-13.0 H VAL 88 - HD3 ARG 366 far 0 57 0 - 9.7-11.1 Violated in 20 structures by 4.70 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 3.6-4.7 942/2.5=92, 941/3.3=90...(11) H GLU 81 - HD2 ARG 366 far 6 78 8 - 6.1-8.9 H GLU 81 - HD2 ARG 78 far 1 46 3 - 5.6-10.0 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 66 + QG ARG 66 OK 97 97 100 100 1.9-2.9 942=96, 941/2.1=95...(15) H GLU 81 - QG ARG 366 far 0 78 0 - 5.9-8.2 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 2 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 366 far 0 78 0 - 7.4-9.2 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 = 0.90: H LEU 68 + HA ARG 66 OK 81 99 100 82 4.3-4.4 217/3.5=61, 975=20...(6) * H ALA 116 + HA GLU 113 OK 48 48 100 100 3.5-3.6 3.0/1623=72, 565/567=55...(16) H LEU 89 - HA ARG 366 far 0 95 0 - 8.0-8.7 H LEU 89 - HA GLU 113 far 0 50 0 - 8.6-8.7 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 2.2-2.5 3.4=100 H GLU 81 - QB ARG 366 far 0 78 0 - 5.1-7.8 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 366 far 0 57 0 - 6.5-7.4 Violated in 20 structures by 2.18 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 2.2-2.3 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.8-5.5 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 3.0-3.8 2457/1.8=82, 281/268=61...(10) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.3-9.1 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 = 0.92: * HG2 GLN 71 + HG3 GLU 67 OK 92 99 100 92 4.2-5.8 3.5/270=69, 3.5/268=66 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.4-8.1 Violated in 18 structures by 0.89 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.95: * HA GLN 64 + HG3 GLU 67 OK 95 100 100 95 4.3-4.7 2454/1.8=78, 2466/2.5=48...(6) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.9-8.5 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.9-10.6 Violated in 20 structures by 0.21 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 2.8-3.3 2453/1.8=76, 2466/2.5=48...(6) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.7-7.2 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 3 assignments used, quality = 0.00: ! HG2 GLN 71 - HG2 GLU 67 far 7 99 8 - 5.4-7.2 HG2 GLN 64 - HG2 GLU 67 far 5 93 5 - 5.2-6.5 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 9.9-10.4 Violated in 20 structures by 1.54 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.83: QG ARG 66 + HG2 GLU 67 OK 83 89 100 93 4.2-4.8 2459/1.8=70, 4.8/950=54...(5) QB ALA 63 - HG2 GLU 67 far 9 71 13 - 6.0-6.5 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 8.8-10.5 Violated in 2 structures by 0.01 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 2.3-3.5 2451/1.8=78, 2.1/2458=68...(11) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: * QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 4.3-4.5 2.1/2457=86, 2464/2.5=68...(7) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.87: QG ARG 66 + HG3 GLU 67 OK 87 89 100 98 5.2-5.4 2456/1.8=88, 4.8/2468=58...(5) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 7.0-7.5 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.9-9.8 Violated in 20 structures by 0.24 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 8 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 2.2-3.0 3.0=64, 2226/3.0=23...(14) HG2 GLU 67 - HB3 GLN 64 poor 14 68 20 - 3.9-4.3 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.9-8.7 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.8-8.1 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.3-10.8 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 9.2-12.5 HG2 GLU 76 - QB GLU 67 far 0 96 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 9 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.3 2.5=100 * HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.2-5.6 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 5.4-6.0 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.3-7.3 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 7.6-8.8 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.2-10.3 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 8.9-12.4 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 3 out of 7 assignments used, quality = 0.96: * QG ARG 66 + QB GLU 67 OK 83 89 100 94 2.7-2.8 2456/2.5=43, 4.8/951=37...(11) QB ALA 63 + HB2 GLU 60 OK 59 66 95 94 4.4-5.1 2234/1.8=73, 2225/3.0=51...(7) QB ALA 63 + HB3 GLN 64 OK 36 41 98 91 4.7-5.1 911/910=49, 2326/3.0=45...(7) QB ALA 63 - QB GLU 67 poor 15 71 55 39 4.8-5.3 4.8/2466=19, 953/951=15, ~214=12 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.8-6.3 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.1-9.2 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 68 + QB GLU 67 OK 98 99 100 99 4.2-5.1 956/951=52, 2.1/2464=52...(12) QD2 LEU 68 + HB3 GLN 64 OK 44 66 100 67 3.0-4.9 283/276=18, 2507/3.0=17...(9) HG LEU 65 - HB3 GLN 64 poor 13 68 30 66 5.0-7.1 2393/4.3=43, 283/276=18...(4) HG LEU 65 - QB GLU 67 far 0 100 0 - 7.3-8.0 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 8.2-10.7 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 9.2-11.0 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 9.3-10.1 Violated in 11 structures by 0.17 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 68 + QB GLU 67 OK 98 100 100 98 5.6-5.8 971/4.0=57, 2.1/2463=50...(10) * QD1 LEU 68 + HB3 GLN 64 OK 27 67 48 85 3.6-6.1 279/276=43, 2513/910=23...(9) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.9-13.3 Violated in 8 structures by 0.35 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.90: * QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 2.0-3.5 2233/1.8=75, 2229/3.0=58...(20) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.6-6.9 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 8.0-8.6 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.3-8.9 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.6-9.0 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 9.3-10.6 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.4-10.0 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 10 assignments used, quality = 0.92: HA GLN 64 + QB GLU 67 OK 77 100 100 77 2.9-3.6 2454/2.5=35, 2453/2.5=33...(7) * HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-2.4 3.0=100 HA ALA 63 - QB GLU 67 far 0 76 0 - 5.0-5.5 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.4-6.6 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 7.1-7.9 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 7.4-9.4 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.5-8.1 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.3-9.0 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.6-9.3 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.7-9.1 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 3.0-3.9 268=100, 1.7/270=96...(8) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 67 + HG3 GLU 67 OK 100 100 100 100 4.1-4.2 951/2.5=89, 950/1.8=86...(11) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 7.9-8.4 Violated in 17 structures by 0.04 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.2-2.9 270=100, 1.7/268=84...(8) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 4.0-5.0 268/1.8=88, 1.7/2473=87...(7) Violated in 19 structures by 0.41 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 2.8-3.1 950=99, 951/2.5=87...(9) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.6-7.2 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 99 3.4-4.3 270/1.8=82, 1.7/2471=66...(7) Violated in 6 structures by 0.02 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 67 + HA GLU 67 OK 99 99 100 100 2.9-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.9-7.6 H GLU 67 - HA GLU 60 far 0 88 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 3.4-3.6 3.6/191=85, 2477/1.8=80...(6) Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.82: H LEU 68 + HG2 GLU 67 OK 82 83 100 99 2.3-2.4 217/950=78, 2476/1.8=63...(6) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.77: * H LEU 65 + HG2 GLU 67 OK 77 90 100 86 5.1-5.3 3.6/2454=76, 4.3/1361=25 Violated in 3 structures by 0.02 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 2.1-2.3 951=100, 950/2.5=47...(11) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.1-5.5 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.7-7.5 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.88: * H GLN 71 + HA GLU 67 OK 88 89 100 99 4.1-4.7 220=76, 2253/2.5=69...(7) H ARG 74 - HA GLU 67 far 0 71 0 - 7.3-7.9 Violated in 15 structures by 0.17 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.62: H GLN 71 + QB GLU 67 OK 62 78 100 79 5.1-5.6 2481/2.5=65, 278/2463=23...(4) H ARG 74 - QB GLU 67 far 0 83 0 - 8.5-8.9 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.3-9.9 Violated in 20 structures by 1.16 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.42 A): 3 out of 5 assignments used, quality = 0.97: HB2 PHE 50 + QD2 LEU 68 OK 87 96 100 91 3.7-4.5 2013/2.1=38, ~279=32...(11) * HB2 PHE 47 + QD2 LEU 68 OK 67 68 100 99 3.5-4.4 1.8/2508=43, 3.0/2487=39...(18) QD ARG 46 + QD2 LEU 68 OK 35 99 45 79 4.1-5.6 2.9/2505=63...(5) HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 6.3-9.3 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.9-11.0 Violated in 9 structures by 0.07 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 100 2.2-4.4 2.6/279=79, 2013=63...(10) * HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 99 2.3-3.6 3.0/2486=61, 2.7/306=51...(13) QD ARG 46 + QD1 LEU 68 OK 56 98 95 60 3.5-5.4 ~2505=42, 2483/2.1=12...(6) HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.0-11.0 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 2 assignments used, quality = 0.96: * HA LEU 65 + QD1 LEU 68 OK 96 97 100 99 2.5-4.9 2378=94, 102/306=32...(8) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 6.6-10.2 Violated in 8 structures by 0.41 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 99 1.9-2.6 1975=86, 2487/2.1=53...(11) 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 3.3-3.7 1975/2.1=79, 3.0/2508=58...(12) 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 4 assignments used, quality = 0.86: * HG2 GLN 71 + HA LEU 68 OK 86 99 100 87 3.9-5.5 271/2516=61, 2507/196=42...(4) HA ARG 44 - HA LEU 68 far 0 85 0 - 6.7-7.3 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.9-8.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.9-9.9 Violated in 18 structures by 0.76 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.2 3.2=100 HG LEU 65 - HB3 LEU 68 poor 18 99 33 55 4.7-5.6 201/1.8=26, 317/2524=21...(4) Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-2.4 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; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 8.3-10.0 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 3 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 - 7.3-9.1 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.6-2.9 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 6.9-7.8 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.5-9.2 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.93: * HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.3-4.5 3.0/2486=86, 2508/2.1=82...(13) HB2 CYS 49 + QD1 LEU 68 OK 36 60 98 61 5.0-6.5 4.5/2509=57, 675/2512=8 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 8.0-9.5 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 3 out of 4 assignments used, quality = 0.76: HG2 GLN 71 + QD1 LEU 68 OK 43 95 55 82 4.6-8.1 2488/195=61, 2507/2.1=48 HA ARG 44 + QD1 LEU 68 OK 38 93 58 70 4.7-6.5 1846/2512=39...(7) * HG2 GLN 64 + QD1 LEU 68 OK 32 99 45 72 5.3-8.0 907/2513=30, 2507/2.1=21...(7) QB PRO 40 - QD1 LEU 68 far 0 89 0 - 7.4-10.3 Violated in 12 structures by 0.19 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.2-5.7 2009=100, 2.6/279=96...(8) HB2 CYS 69 + QD1 LEU 68 OK 39 95 45 92 6.1-6.9 4.0/2515=65, 1.8/2499=59...(4) HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.0-10.2 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 9.3-13.3 Violated in 8 structures by 0.15 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.86: HB3 CYS 69 + QD1 LEU 68 OK 80 97 100 82 5.3-5.6 4.0/2515=64, 2542/306=37 * HG3 GLN 64 + QD1 LEU 68 OK 29 90 45 70 5.0-7.8 2351/2513=26...(7) QB GLU 90 - QD1 LEU 368 far 0 65 0 - 9.4-10.8 Violated in 15 structures by 0.25 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 2.3-3.2 3.2=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.9-10.7 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 8.7-12.3 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 3 assignments used, quality = 1.00: * HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 5.7-8.6 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 9.0-11.7 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 2.3-2.4 3.2=100 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.3-8.5 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 6.8-8.5 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 8.0-9.8 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 3 assignments used, quality = 1.00: * HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.4-3.2 3.2=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.7-9.4 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.44: * QB ALA 43 + QD2 LEU 68 OK 44 87 55 93 3.6-5.5 1633=56, 2.1/1582=44...(10) QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.6-6.8 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.2-10.3 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.8-8.4 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 7.5-8.3 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.6-9.3 Violated in 20 structures by 0.92 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 5 assignments used, quality = 0.48: * QB ARG 46 + QD2 LEU 68 OK 48 71 100 68 2.3-3.7 1627/2504=27, 3.5/668=23...(8) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.7-6.1 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.7-7.1 HB2 GLU 53 - QD2 LEU 68 far 0 73 0 - 8.8-12.7 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.1-11.7 Violated in 8 structures by 0.27 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.33 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.3-3.2 3.2=100 QB GLN 71 + QD2 LEU 68 OK 32 68 60 78 3.7-5.1 3.4/278=31, 2.5/2507=27...(7) HB3 GLN 64 + QD2 LEU 68 OK 22 68 83 38 3.0-4.9 3.0/2507=11, 4.3/935=10...(7) QG GLU 53 - QD2 LEU 68 far 0 93 0 - 7.8-9.9 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.67: * HG2 GLN 71 + QD2 LEU 68 OK 56 100 58 98 4.4-6.4 271/278=54, 2488/196=53...(7) HG2 GLN 64 + QD2 LEU 68 OK 25 78 58 55 4.8-7.0 3.0/2463=19, 939/935=17...(6) HA ARG 44 - QD2 LEU 68 far 0 60 0 - 6.0-7.6 Violated in 20 structures by 0.86 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.65: * HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 4.8-5.7 3.0/2487=66, 2.7/2530=65...(17) HB2 CYS 49 - QD2 LEU 68 far 6 85 8 - 5.8-7.9 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.1-9.7 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.3-9.0 Violated in 20 structures by 0.75 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 3.6-5.0 778=69, 4.5/279=60...(6) QD PHE 92 - QD1 LEU 368 far 0 100 0 - 7.7-10.4 H LEU 96 - QD1 LEU 368 far 0 83 0 - 9.8-12.9 Violated in 8 structures by 0.22 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 2.1-4.9 279=100, 2.2/269=61...(10) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.4-10.4 Violated in 8 structures by 0.46 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.78: * QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 2.6-3.8 306=51, 3.7/2486=50...(17) QE PHE 50 + QD1 LEU 68 OK 37 83 45 99 3.4-6.4 2.2/279=84, 269=79...(9) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.97: * H PHE 47 + QD1 LEU 68 OK 97 99 100 99 2.3-3.9 3.0/2486=80, 131/306=47...(8) HE21 GLN 64 - QD1 LEU 68 far 2 99 3 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 2 out of 4 assignments used, quality = 0.47: * H GLN 64 + QD1 LEU 68 OK 32 97 45 72 5.5-8.0 80/279=50, 907/2497=20...(4) H LEU 45 + QD1 LEU 68 OK 22 99 55 41 5.3-7.3 3.6/2497=24, 680/806=13 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.7-10.5 H LEU 93 - QD1 LEU 368 far 0 92 0 - 9.9-12.3 Violated in 18 structures by 0.09 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.93: * H LEU 68 + QD1 LEU 68 OK 93 93 100 100 3.8-4.1 971=93, 2534/2.1=81...(13) Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 99 4.0-4.4 959/971=59, 3.6/195=58...(9) H GLY 39 - QD1 LEU 68 far 0 85 0 - 8.3-11.8 Violated in 17 structures by 0.20 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.93: * H GLN 71 + HA LEU 68 OK 93 100 100 93 3.6-3.9 278/196=59, 271/2488=57...(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 2.8-2.8 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 1.9-2.7 301=99, 2523/1.8=82...(15) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: * QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 3.5-4.4 2.2/301=97, 2524/1.8=78...(12) H GLU 67 + HB2 LEU 68 OK 55 60 100 92 4.1-4.3 217/3.8=49, 956/3.2=45...(7) H TRP 72 - HB2 LEU 68 far 0 95 0 - 6.9-7.4 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 1 assignment used, quality = 0.99: * H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-2.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-3.1 4.6=90, 2526/1.8=75...(9) Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.8-2.4 301/1.8=96, 306/3.2=78...(13) 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 2 assignments used, quality = 0.90: * QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 4.1-4.6 2.2/2523=84, ~301=77...(14) H TRP 72 - HB3 LEU 68 lone 3 99 100 3 6.0-6.4 1843/1152=2 Violated in 0 structures by 0.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.93: * H LEU 68 + HB3 LEU 68 OK 93 93 100 100 3.2-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.5-3.1 4.6=95, 987/1.8=83...(8) Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: H GLU 67 + HG LEU 68 OK 99 99 100 100 4.4-6.6 956/2.1=91, 217/2528=83...(8) * QE PHE 47 + HG LEU 68 OK 83 83 100 100 5.5-5.8 ~306=75, ~2530=66...(13) Violated in 1 structures by 0.00 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.83: * H LEU 68 + HG LEU 68 OK 83 83 100 100 2.7-4.4 2534/2.1=75, 971/2.1=66...(14) H LEU 68 - QG PRO 38 far 0 85 0 - 9.3-10.9 Violated in 8 structures by 0.16 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.99: H CYS 69 + HG LEU 68 OK 96 97 100 99 4.5-4.8 2515/2.1=66, 987/3.0=53...(8) H GLY 39 + QG PRO 38 OK 84 85 100 99 2.8-3.0 640/2.0=67, 3.6/3=62...(12) H CYS 69 - QG PRO 38 far 0 98 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 4.1-4.3 306/2.1=90, 301/3.2=75...(20) Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 47 + QD2 LEU 68 OK 90 100 90 100 5.7-6.0 2.2/2530=71, ~306=57...(19) H GLU 67 + QD2 LEU 68 OK 75 76 100 99 4.4-5.6 956=66, 4.6/2534=52...(11) H TRP 72 - QD2 LEU 68 far 6 85 8 - 5.9-7.2 Violated in 13 structures by 0.36 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.44: * H ARG 46 + QD2 LEU 68 OK 44 89 50 100 4.9-6.5 3.5/2505=87, 668=84...(9) Violated in 20 structures by 0.80 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 3.8-5.0 4.0/2505=78, 3.0/2487=74...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.3-8.6 Violated in 8 structures by 0.08 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 2.9-3.8 2.9/196=70, 970=68...(17) Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.89: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 4.5-4.6 2515/2.1=60, 3.6/196=58...(10) H LEU 65 + QD2 LEU 68 OK 40 83 55 89 4.6-6.2 ~2485=34, ~2378=33...(10) HE ARG 44 - QD2 LEU 68 far 0 73 0 - 9.7-11.9 Violated in 20 structures by 0.43 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HA CYS 69 OK 79 81 100 99 3.9-4.7 1.8/2553=71, 122/123=58...(6) * HB2 PHE 47 + HA CYS 69 OK 59 65 100 90 2.6-2.9 ~200=35, ~2547=31...(7) 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 - 6.1-6.7 Violated in 20 structures by 1.94 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 4.2-4.6 311/3.0=67, 91/3.0=62...(14) * H TRP 72 + HA CYS 69 OK 94 95 100 100 3.4-3.6 247=94, 228/2553=48...(8) HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 6.9-7.1 H GLU 67 - HA CYS 69 far 0 60 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.97: H LEU 73 + HA CYS 69 OK 87 99 100 88 3.9-4.2 315/247=61, 750/2553=45...(4) * H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.5 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 9.4-10.3 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 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.95: * HA ARG 66 + HB3 CYS 69 OK 95 99 100 96 4.6-4.9 2546/1.8=72...(6) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.3-6.9 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.1-8.7 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 8.3-9.5 Violated in 20 structures by 0.16 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 2.9-3.1 2.2/311=88, 2547/1.8=81...(10) Violated in 0 structures by 0.00 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 4.0-4.1 4.6=96, 194/986=68...(6) Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.6-2.7 986=99, 984/1.8=85...(8) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.97: * HA ARG 66 + HB2 CYS 69 OK 97 99 100 97 5.2-5.3 2541/1.8=86, 8158/4.0=37...(7) HA GLU 81 - HB2 CYS 369 far 0 65 0 - 7.5-9.1 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.7-8.3 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 8.9-10.3 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 9.5-10.0 Violated in 20 structures by 0.34 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.98: * QD PHE 47 + HB2 CYS 69 OK 98 99 100 100 3.8-4.2 2542/1.8=76, ~311=70...(10) 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 2.9-2.9 311=83, 2.2/2542=65...(10) HH2 TRP 72 + HB3 CYS 69 OK 77 96 100 81 5.4-5.6 200/1.8=64, ~213=42, ~2550=8 H GLU 67 - HB3 CYS 69 far 0 100 0 - 6.4-6.7 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 3 out of 6 assignments used, quality = 0.99: * QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 3.7-3.9 311/1.8=83, 2.2/2547=69...(10) HH2 TRP 72 + HB2 CYS 69 OK 86 96 100 90 4.5-4.8 200=72, ~213=43, 2549/1.8=37 HZ2 TRP 72 + HB2 CYS 69 OK 31 81 53 73 6.0-6.3 2.5/200=60, ~2549=24...(5) H GLU 67 - HB2 CYS 69 far 0 100 0 - 7.2-7.4 HZ2 TRP 72 - HB2 CYS 369 far 0 81 0 - 9.8-12.2 HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 10.0-12.2 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 3.6-3.9 4.6=86, 2544/1.8=72...(8) H LEU 73 + HB2 CYS 69 OK 44 63 100 70 3.9-4.3 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 3.6-3.6 984=96, 986/1.8=85...(8) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: * HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 2.4-3.0 2637=85, 228/247=70...(7) HD3 ARG 78 - HA CYS 69 far 0 100 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HA CYS 369 OK 100 100 100 100 5.0-5.6 8235/3.0=93, 8232/3.0=92...(9) ?HB3 LEU 73 - HA CYS 69 lone 1 99 43 2 6.7-7.0 2561/3.0=1 Violated in 17 structures by 0.14 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 369 far 0 68 0 - 7.0-7.6 Violated in 20 structures by 2.25 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 84 + HA CYS 369 OK 70 81 90 97 4.5-6.8 8321/3.6=66, 8323/3.0=65...(7) QD1 LEU 87 + HA CYS 369 OK 57 81 100 71 4.4-4.9 3094/123=36, 2563/3.0=25...(5) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HB3 CYS 369 OK 100 100 100 100 3.1-3.7 2561/1.8=78, 8232=71...(7) Violated in 0 structures by 0.00 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 84 + HB3 CYS 369 OK 94 100 98 97 4.1-6.1 8323/986=61, 8321/4.5=60...(5) QD1 LEU 87 + HB3 CYS 369 OK 59 100 100 60 2.7-3.4 2563/1.8=35, 318/311=21 QD1 LEU 65 - HB3 CYS 69 far 7 97 8 - 5.9-6.7 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 9.5-10.6 QD1 LEU 87 - HB3 CYS 69 far 0 100 0 - 9.7-12.3 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB2 CYS 369 OK 99 100 100 99 3.4-4.3 8232/1.8=87, 8235/4.0=54...(6) ?HB3 LEU 73 - HB2 CYS 69 lone 1 99 85 1 5.2-5.7 Violated in 6 structures by 0.02 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.66: QG1 VAL 88 + HB3 CYS 369 OK 66 68 100 97 5.1-5.7 2.1/2557=75, ~2561=54...(6) Violated in 20 structures by 1.17 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.58 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 369 OK 98 100 100 98 2.9-5.0 8321/4.5=60, 3002=59...(6) QD1 LEU 87 + HB2 CYS 369 OK 81 100 100 81 2.6-3.2 205/200=44, 2560/1.8=30...(5) QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 7.3-8.0 QD1 LEU 87 - HB2 CYS 69 far 0 100 0 - 8.7-11.3 QD1 LEU 84 - HB2 CYS 69 far 0 100 0 - 9.1-13.0 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 = 0.25: ?HB3 LEU 73 + HB2 CYS 69 OK 25 100 100 25 5.2-5.7 1933/3002=18, 753/2551=8 QG1 VAL 88 - HB2 CYS 369 far 2 68 3 - 5.8-6.7 Violated in 20 structures by 1.15 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.8-4.5 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 2.6-3.0 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.5-9.7 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.65: QD1 LEU 84 + HD3 ARG 370 OK 65 100 65 100 1.9-7.6 2570/1.8=82, 2574/3.0=81...(10) QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 6.6-10.1 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 8.8-12.2 Violated in 17 structures by 1.51 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 + HD3 ARG 370 OK 20 97 25 83 4.1-8.7 2.5/2567=38, ~2570=28...(7) QD LYS 80 - HD3 ARG 370 far 5 100 5 - 3.7-8.4 QE MET 83 - HD3 ARG 370 far 0 63 0 - 6.8-11.8 QE MET 83 - HD3 ARG 70 far 0 63 0 - 7.5-10.0 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 9.4-14.9 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.1-3.2 3.3=100 QG PRO 75 - HD3 ARG 70 far 12 100 13 - 3.8-6.9 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.0-8.8 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.67: QD1 LEU 84 + HD2 ARG 370 OK 67 100 68 100 1.9-7.3 2574/3.0=78, 2567/1.8=75...(9) ?HB3 LEU 73 - HD2 ARG 70 far 5 95 5 - 5.3-8.5 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 6.8-9.4 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 9.6-10.9 Violated in 16 structures by 1.33 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 7.4-9.6 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.6-10.5 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 84 + HG3 ARG 370 OK 76 89 85 100 3.2-5.8 2574/1.8=83, 2573/2.5=64...(10) ?HB3 LEU 73 - HG3 ARG 70 far 2 82 3 - 5.3-7.3 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 6.9-9.0 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 8.9-11.7 Violated in 14 structures by 0.88 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 84 + QB ARG 370 OK 97 100 98 100 2.1-5.2 2996/2.5=79, 2574/2.5=72...(13) QD1 LEU 87 - QB ARG 370 far 0 100 0 - 6.2-7.1 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 6.6-9.4 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.6-8.8 Violated in 11 structures by 0.34 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.40: QD1 LEU 84 + HG2 ARG 370 OK 40 77 53 98 3.1-6.1 2572/1.8=64...(10) QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 7.3-9.0 Violated in 20 structures by 1.38 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.02 A): 1 out of 6 assignments used, quality = 0.77: * HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 5.1-8.5 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 8.8-9.3 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.8-13.4 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.4 3.3=100 QG PRO 75 + HD2 ARG 70 OK 22 100 28 81 3.6-7.7 2.2/2592=20, ~2590=16...(14) QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.0-8.6 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 8.3-12.9 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 8 assignments used, quality = 1.00: * HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.6-3.0 3.0=100 QB LEU 84 - HD2 ARG 370 far 17 97 18 - 4.5-8.1 QD LYS 80 - HD2 ARG 370 far 7 100 8 - 3.7-9.0 QE MET 83 - HD2 ARG 370 far 0 63 0 - 5.9-11.9 QE MET 83 - HD2 ARG 70 far 0 63 0 - 6.8-10.6 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 9.2-14.0 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 10.0-14.2 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 2.3-4.3 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 8 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 370 far 4 89 5 - 4.0-7.5 QB LEU 84 - HG3 ARG 370 far 2 85 3 - 4.4-6.9 QE MET 83 - HG3 ARG 370 far 0 51 0 - 6.4-9.6 QE MET 83 - HG3 ARG 70 far 0 51 0 - 6.7-9.3 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 8.0-13.5 QD LYS 80 - HG3 ARG 70 far 0 89 0 - 9.8-12.3 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 = 0.92: * QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 + HG3 ARG 70 OK 35 90 45 87 4.0-5.8 2.2/2682=34, 2.2/2678=33...(13) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.3-7.4 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 6.0-9.5 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 10 assignments used, quality = 0.98: * HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=94, 1193/2.5=25...(12) QD LYS 80 - QB ARG 370 far 0 100 0 - 4.0-8.1 QB LEU 84 - QB ARG 370 far 0 97 0 - 4.3-5.8 QE MET 83 - QB ARG 370 far 0 63 0 - 5.9-9.6 QE MET 83 - QB ARG 70 far 0 63 0 - 7.5-9.0 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.1-13.0 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 9.2-12.7 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 9.4-11.6 QD LYS 80 - QB ARG 70 far 0 100 0 - 9.9-11.9 Violated in 11 structures by 0.02 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.77: * QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 2.2-3.7 2081/1.8=77, 2078/2.5=70...(14) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.4-10.4 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.5-10.8 HB3 LEU 62 - HB2 GLU 53 far 0 72 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.2 3.3=100 HD3 PRO 75 + QB ARG 70 OK 45 97 48 98 4.5-5.9 2688/2.5=55, 2678/2.5=37...(15) QD ARG 74 - QB ARG 70 far 10 65 15 - 4.6-7.0 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.4 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.9-7.2 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.1-9.1 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 8.8-11.7 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.0-9.8 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.88: * HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 54 76 75 95 3.3-5.7 2678/1.8=40...(14) QD ARG 74 - HG2 ARG 70 poor 5 54 40 24 2.9-7.0 5.2/2608=23 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 2.6-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.6-8.5 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 = 0.93: * HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.6-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 49 89 58 96 3.0-5.6 2678=41, 1.8/2682=39...(14) QD ARG 74 - HG3 ARG 70 far 8 65 13 - 3.9-7.6 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.90: * HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.4-8.5 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: * HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.6 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 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 99 100 100 100 4.0-5.6 2682/3.0=55, 2687/5.1=52...(16) HA GLN 71 + HD3 ARG 70 OK 55 89 63 98 2.8-7.2 2.9/273=72, ~276=43...(8) HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 7.5-14.4 Violated in 7 structures by 0.18 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HD3 ARG 70 OK 100 100 100 100 3.4-5.0 2593/1.8=85, 2596/3.0=58...(7) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 8.4-10.7 Violated in 11 structures by 0.17 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.77: HD2 PRO 75 + HD2 ARG 70 OK 54 100 55 99 3.2-6.6 2687/214=62, 2682/3.0=50...(13) HA GLN 71 + HD2 ARG 70 OK 50 81 65 95 3.3-7.5 ~273=47, 2.9/274=41...(8) HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 7.3-14.0 Violated in 3 structures by 0.01 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.98: * HA GLU 67 + HD2 ARG 70 OK 98 100 100 99 3.2-4.9 2591/1.8=70, 3.0/2601=55...(7) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 8.2-11.0 Violated in 11 structures by 0.30 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.95: * HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 2.7-4.7 2682=71, 1.8/2678=59...(14) HA GLN 71 + HG3 ARG 70 OK 52 56 98 95 4.5-5.8 ~285=50, ~276=46...(8) HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 8.2-11.9 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 = 0.88: * HA GLU 67 + HG3 ARG 70 OK 88 89 100 99 3.4-5.2 2593/3.0=77, 2591/3.0=72...(6) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.6-9.4 Violated in 9 structures by 0.05 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.1-5.3 989/3.3=92, 2599/1.8=84...(15) H LEU 73 + HD3 ARG 70 OK 40 60 85 78 5.5-7.1 4.6/2605=51, 319/5.1=31...(4) Violated in 4 structures by 0.01 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.42 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 poor 17 68 25 - 6.5-10.2 H LEU 65 - HD3 ARG 70 far 0 81 0 - 8.8-11.7 Violated in 20 structures by 2.77 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 3.7-5.0 989/3.3=87, 2.9/214=84...(14) H LEU 73 - HD2 ARG 70 far 6 76 8 - 5.5-7.2 Violated in 6 structures by 0.08 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 - 7.2-8.6 H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.5-10.7 Violated in 20 structures by 2.61 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.59: H GLU 67 + HD2 ARG 70 OK 59 100 60 99 5.9-7.0 3.0/2593=73, 2602/1.8=71...(7) QE PHE 47 - HD2 ARG 70 far 0 90 0 - 7.9-9.6 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 9.3-12.1 Violated in 20 structures by 1.87 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.27: H GLU 67 + HD3 ARG 70 OK 27 100 28 100 5.2-7.8 2601/1.8=87, 3.0/2591=76...(8) QE PHE 47 - HD3 ARG 70 far 0 90 0 - 6.9-10.4 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 9.3-12.2 Violated in 20 structures by 1.65 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: * H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.2-4.6 989/2.5=95, 2607/1.8=87...(12) H LEU 73 - HG3 ARG 70 poor 18 49 38 - 5.0-6.7 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.87: * H ARG 74 + HG3 ARG 70 OK 87 87 100 100 3.0-5.3 3659/1.8=83, 2610/4.1=68...(11) Violated in 10 structures by 0.13 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.98: * H ARG 74 + HD3 ARG 70 OK 98 99 100 100 4.2-5.6 3659/3.0=71, 2606/1.8=69...(10) Violated in 9 structures by 0.23 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + HD2 ARG 70 OK 100 100 100 100 4.2-5.6 314/214=81, 2605/1.8=80...(10) Violated in 19 structures by 0.24 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.77: * H ARG 70 + HG2 ARG 70 OK 77 77 100 100 3.9-4.6 989/2.5=89, 2.9/1193=72...(10) Violated in 20 structures by 0.21 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 3.2-5.2 2604/1.8=76, 314/1193=73...(10) Violated in 9 structures by 0.13 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 2.8-2.8 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 2.5-3.2 314=100, 290/319=43...(13) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.8-6.5 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 6.5-8.4 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 9.3-11.0 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 2.2-2.4 2.5=100 * HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.4-3.0 3.0=100 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.4-9.6 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 4 assignments used, quality = 0.99: * HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - QG GLN 82 far 0 75 0 - 6.3-9.9 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 7.2-8.7 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.55: QG ARG 74 + HG2 GLN 71 OK 55 63 93 95 4.3-6.1 2616/1.8=86, 286/271=60 Violated in 17 structures by 0.48 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.36: QG ARG 74 + HG3 GLN 71 OK 36 63 68 85 4.7-6.3 2614/1.8=68, 286/272=47 QG ARG 74 - QG GLN 82 far 0 62 0 - 6.2-11.7 QB ALA 63 - QG GLN 382 far 0 98 0 - 9.4-12.1 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 10.0-10.8 Violated in 20 structures by 1.22 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 2 80 3 - 4.9-9.1 QG1 VAL 77 - HG3 GLN 71 far 0 81 0 - 7.3-10.1 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 7.8-8.9 QG1 VAL 88 - HG3 GLN 371 far 0 89 0 - 9.8-11.1 Violated in 20 structures by 2.68 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 77 - HG2 GLN 71 far 0 68 0 - 6.7-9.3 Violated in 20 structures by 2.58 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 - 5.3-8.4 Violated in 20 structures by 3.18 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 3.5-4.0 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 4.6-5.3 2341/2.5=88, 2626/1.8=83...(5) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 8.9-10.5 Violated in 19 structures by 0.57 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 2.2-3.4 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.3-7.8 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: * H GLN 71 + HG2 GLN 71 OK 98 98 100 100 2.4-3.8 271=97, 272/1.8=73...(11) Violated in 14 structures by 0.08 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 99 4.4-4.9 2341/2.5=84, 2622/1.8=73...(5) HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 7.7-11.8 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.8-9.3 H TRP 72 - QG GLN 82 far 0 99 0 - 9.9-13.6 Violated in 19 structures by 0.31 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.72 A): 3 out of 5 assignments used, quality = 0.98: * HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.1-2.6 3.5=100 H GLN 82 + QG GLN 82 OK 59 65 100 91 2.1-3.6 4.3=65, 2.9/305=41...(7) H GLU 85 + QG GLN 82 OK 21 100 23 92 4.5-5.8 1086/2.1=77, 385/3.5=49...(5) H ALA 43 - HG3 GLN 71 far 0 87 0 - 6.3-7.5 H ALA 42 - HG3 GLN 71 far 0 100 0 - 8.3-10.0 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 2.2-2.8 272=87, 271/1.8=76...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.3-6.8 H ARG 74 - QG GLN 82 far 0 65 0 - 7.6-11.6 Violated in 1 structures by 0.02 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: * H GLN 71 + QB GLN 71 OK 98 98 100 100 2.2-2.7 3.4=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: * H GLN 71 + HA GLN 71 OK 98 98 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.38 A): 1 out of 6 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 - 8.5-9.1 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 8.8-11.4 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.6-9.8 QE PHE 47 - HA GLN 382 far 0 55 0 - 9.7-10.4 H GLU 67 - HA GLN 382 far 0 29 0 - 9.7-11.4 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 3.1-3.2 4.0=70, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.1-5.5 H GLU 67 - QB GLN 71 far 0 76 0 - 6.9-7.6 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.5-7.9 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.6-8.3 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.99: * QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 2.2-2.9 1632/3.0=76, 223/3.9=62...(15) QG ARG 74 - HB3 TRP 72 poor 13 63 48 43 4.9-7.3 4.2/993=38, 237/2640=8 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 5.8-8.1 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.5-8.6 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 9.0-10.0 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 73 + HB3 TRP 72 OK 98 100 100 98 3.7-4.3 2636/1.8=80...(7) ?HB3 LEU 73 + HB3 TRP 72 OK 59 98 100 61 6.0-6.3 754/2641=42, 1003/993=31 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 7.7-8.6 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 5 assignments used, quality = 0.97: * QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 2.0-2.6 1632/3.0=86, 2633/1.8=80...(11) QG ARG 48 - HB2 TRP 72 far 5 100 5 - 5.8-8.4 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 6.5-7.4 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.79, 3.32, 28.49 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 73 + HB2 TRP 72 OK 97 100 100 97 4.8-5.3 1936/2646=70...(8) QD1 LEU 45 - HB2 TRP 72 far 0 63 0 - 7.1-7.8 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 = 0.97: * HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 2.4-3.0 2553=94, 2638/1.8=76...(7) 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 99 3.9-4.7 2637/1.8=82, 123/122=70...(6) Violated in 0 structures by 0.00 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: * HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 3.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: * H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.2-2.3 228=99, 229/1.8=87...(12) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.9-6.5 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.6-3.0 750=92, 2646/1.8=74...(9) H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.97: H ARG 74 + HB3 TRP 72 OK 94 95 100 100 4.9-5.3 993=94, 2647/1.8=82...(7) H GLN 71 + HB3 TRP 72 OK 53 60 100 88 4.4-4.5 4.5/228=75, ~2925=39...(4) Violated in 0 structures by 0.00 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.71: * H ARG 44 + HB3 TRP 72 OK 60 63 100 96 3.3-4.0 3.7/2633=72, 647/3.9=45...(11) H ARG 48 + HB3 TRP 72 OK 28 63 63 72 6.4-7.3 4.6/1976=61, 4.6/676=27 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 2.9-3.0 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 3.3-3.5 229=99, 228/1.8=88...(9) HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.4-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 3.9-4.1 4.6=84, 750/1.8=83...(7) H CYS 49 - HB2 TRP 72 far 0 63 0 - 8.4-9.4 H ARG 78 - HB2 TRP 72 far 0 65 0 - 9.9-12.0 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 5.6-6.4 993/1.8=86, 291/229=75...(4) H ARG 48 - HB2 TRP 72 far 11 60 18 - 6.3-7.5 Violated in 20 structures by 0.87 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 3 out of 9 assignments used, quality = 0.97: QE MET 83 + HA LEU 73 OK 87 100 88 100 4.6-6.4 8122/3.0=95...(14) HB2 LEU 86 + HA LEU 73 OK 67 99 70 98 5.1-6.4 3055/3061=84...(6) HB3 ARG 74 + HA LEU 73 OK 36 71 100 51 5.2-6.1 996/3.5=40, ~2669=13...(4) HG2 ARG 78 - HA LEU 73 lone 0 100 28 1 4.3-9.2 QE MET 83 - HA LEU 373 far 0 100 0 - 6.4-10.7 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.6-8.5 QB LEU 84 - HA LEU 373 far 0 89 0 - 6.9-8.4 QB LEU 84 - HA LEU 73 far 0 89 0 - 8.8-9.9 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 9.3-11.6 Violated in 11 structures by 0.05 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: *?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-2.5 1899=96, 753/3.0=91...(8) QD2 LEU 87 + HA LEU 373 OK 32 65 60 82 5.4-5.8 8229/4.3=46...(3) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 6.9-8.3 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.79: QD1 LEU 86 + HA LEU 73 OK 79 92 88 98 2.0-5.7 3061=92, 3068/1783=64...(6) ?HB3 LEU 73 - HA LEU 73 lone 4 91 100 4 2.4-2.5 1932/1783=4 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 9.9-12.6 Violated in 8 structures by 0.47 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 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 13 75 18 - 4.0-5.6 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 8.5-12.0 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 9.8-12.3 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 2.0-4.2 4.3=93, 1265/2.1=92...(7) Violated in 4 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-3.3 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.47: * HA ARG 70 + QG ARG 74 OK 47 57 100 83 4.0-4.7 3.5/286=56, 2610/4.2=31...(4) HA MET 83 - QG ARG 74 far 0 90 0 - 6.7-9.9 Violated in 10 structures by 0.09 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 1.9-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 poor 17 85 20 - 4.3-4.8 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 4.8-8.6 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.5-12.0 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 poor 11 57 20 - 5.1-7.7 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 8.4-12.1 Violated in 20 structures by 1.78 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 - 7.6-11.0 Violated in 20 structures by 5.34 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * QG ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 14 78 18 - 4.0-6.3 QG ARG 66 - QD ARG 74 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.90 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.2-2.5 2.5=100 QE MET 83 - QG ARG 74 far 2 63 3 - 4.3-8.0 HB3 GLU 41 - HG LEU 45 far 1 58 3 - 4.3-7.9 QB ARG 48 - HG LEU 45 far 0 44 0 - 5.2-6.1 QE MET 83 - QG ARG 374 far 0 63 0 - 7.0-11.0 HG LEU 86 - QG ARG 74 far 0 100 0 - 7.1-11.3 HG LEU 84 - QG ARG 374 far 0 89 0 - 7.6-10.1 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 8.4-11.9 HG LEU 86 - HG LEU 45 far 0 59 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 poor 15 60 25 - 3.3-6.6 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 8.2-12.9 QB ARG 46 - QG ARG 74 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.2 3.3=100 HD3 PRO 75 + HB3 ARG 74 OK 70 73 100 95 4.8-5.1 2677=55, 1.8/2684=53...(7) HD2 ARG 44 - HB3 GLU 41 far 2 74 3 - 5.1-8.0 HD2 ARG 70 - HB3 ARG 74 far 2 68 3 - 5.1-8.3 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.98: * QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.2 3.3=100 HD3 PRO 75 + HB2 ARG 74 OK 55 60 100 91 4.8-5.1 4.8=52, ~2684=52...(5) HD2 ARG 70 - HB3 GLU 381 poor 13 63 20 - 4.5-9.9 HA LEU 73 - HB2 ARG 74 lone 8 63 85 15 4.3-6.1 ~2669=8, 2648/1.8=6, ~1902=2 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 5.5-8.4 HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 7.2-10.7 QD ARG 74 - HB3 GLU 381 far 0 79 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 381 far 13 85 15 - 4.3-6.4 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 5.3-7.5 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 8.2-12.9 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 7 assignments used, quality = 1.00: * QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 3 54 5 - 4.3-7.9 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 5.9-7.4 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.4-6.9 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 8.4-11.9 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 9.8-12.8 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 3 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 - 8.5-9.8 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 13 assignments used, quality = 1.00: * HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.6-8.3 QE MET 83 - HB2 ARG 74 far 0 63 0 - 4.7-7.9 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.4-7.1 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.3-7.7 QE MET 83 - HB2 ARG 374 far 0 63 0 - 7.6-12.2 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 7.6-10.8 QE MET 83 - HB3 GLU 381 far 0 48 0 - 8.2-13.4 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 8.5-11.8 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.6-11.7 HG LEU 86 - HB3 GLU 113 far 0 75 0 - 9.2-12.6 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 9.6-13.8 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H ARG 46 - QD ARG 74 far 0 100 0 - 9.6-12.5 Violated in 20 structures by 5.90 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.82: H ARG 78 + QD ARG 74 OK 67 87 93 83 3.9-6.6 2673/2.1=64, 2672/3.3=31...(4) H LEU 73 + QD ARG 74 OK 46 89 85 61 4.5-6.6 289/5.2=53, 2707/2675=8...(4) Violated in 4 structures by 0.03 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 374 far 0 98 0 - 8.3-10.6 Violated in 20 structures by 6.07 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.72: * H TRP 72 + HA ARG 74 OK 72 93 100 77 5.3-5.6 291/3.0=70, 237/1265=24 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 10.0-10.3 Violated in 20 structures by 0.77 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.71: H ARG 78 + HB3 ARG 74 OK 71 97 80 91 3.3-6.4 2673/2.5=53...(7) Violated in 15 structures by 0.55 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.53: H ARG 78 + QG ARG 74 OK 53 100 58 92 3.8-6.8 2672/2.5=71, 4.3/8198=46...(4) H CYS 49 - HG LEU 45 far 1 60 3 - 5.7-7.2 H LEU 84 - QG ARG 374 far 0 83 0 - 9.1-11.3 H LEU 84 - QG ARG 74 far 0 83 0 - 9.5-12.4 Violated in 19 structures by 1.35 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.13 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): 3 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 25 83 33 93 4.0-5.6 3.0/2682=30...(15) QD ARG 74 + HD2 PRO 75 OK 22 97 25 93 2.4-6.1 3.3/2684=45, 2653/3.8=35...(11) Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.82: HB3 ARG 78 + HA PRO 75 OK 75 96 88 89 3.8-6.4 1645/1643=69...(3) ?HB3 LEU 73 + HA PRO 75 OK 27 57 100 47 4.5-5.2 2678/3.6=23, 2682/3.6=23 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.4-8.7 Violated in 5 structures by 0.03 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.73: HB3 ARG 74 + HD3 PRO 75 OK 73 76 100 96 4.8-5.1 2684/1.8=71, 4.8=46...(7) HG LEU 84 - HD3 PRO 375 far 2 100 3 - 5.0-7.1 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 7.5-10.4 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 8.5-10.0 Violated in 20 structures by 1.26 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 99 100 100 99 3.0-5.6 2682/1.8=56, 4.1/2688=51...(15) ?HB3 LEU 73 + HD3 PRO 75 OK 40 58 100 69 2.4-3.8 997/2704=33, 2682/1.8=27...(5) HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.5-9.5 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 9.6-13.5 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 9.9-11.4 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 3 assignments used, quality = 0.98: HB2 LEU 73 + HD3 PRO 75 OK 94 95 100 100 2.4-4.0 1.8/2681=73, ~3264=69...(12) ?HB3 LEU 73 + HD3 PRO 75 OK 67 91 100 74 2.4-3.8 998/2704=39, 752/2703=35...(5) Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.75, 3.18, 51.25 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 375 OK 97 98 100 99 3.2-5.1 3006/1.8=82, 8315=67...(8) ?HB3 LEU 73 + HD3 PRO 75 OK 93 96 100 98 2.4-3.8 2695/3.6=69, 2697/2.9=51...(7) QD1 LEU 84 - HD3 PRO 75 far 0 98 0 - 7.0-11.1 QD1 LEU 87 - HD3 PRO 375 far 0 98 0 - 7.0-8.7 QD1 LEU 87 - HD3 PRO 75 far 0 98 0 - 8.8-12.2 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 = 0.92: ?HB3 LEU 73 + HD3 PRO 75 OK 92 100 100 92 2.4-3.8 999/2704=62, 753/2703=42...(8) Violated in 0 structures by 0.00 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.7-4.7 2572/3006=59...(15) ?HB3 LEU 73 + HD2 PRO 75 OK 40 58 100 68 4.2-5.4 997/2706=32, 2678/1.8=27...(4) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.3-9.7 Violated in 1 structures by 0.01 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + HD2 PRO 75 OK 94 96 100 98 4.2-5.4 2695/3.6=73, 1008/310=58...(6) QD1 LEU 84 + HD2 PRO 375 OK 79 93 85 99 4.2-5.9 3006=93, 8315/1.8=62...(7) QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 8.0-9.8 QD1 LEU 84 - HD2 PRO 75 far 0 93 0 - 8.1-12.3 Violated in 14 structures by 0.25 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.75: * HB3 ARG 74 + HD2 PRO 75 OK 75 76 100 98 3.9-4.6 2677/1.8=77, 4.8=50...(8) HG LEU 84 - HD2 PRO 375 far 0 100 0 - 5.8-8.2 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 9.1-11.7 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 9.8-11.7 Violated in 20 structures by 0.50 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 7 assignments used, quality = 1.00: * QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB GLU 76 + HD2 PRO 75 OK 85 100 100 85 4.0-4.6 3.4/310=38, 1731/1735=28...(8) QB ARG 70 + HD2 PRO 75 OK 35 89 40 98 4.2-5.5 2.5/2687=50...(15) QG PRO 75 - HD2 PRO 375 far 0 98 0 - 7.6-11.4 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.0-10.6 HB2 GLU 81 - HD2 PRO 375 far 0 87 0 - 8.5-11.4 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 9.5-11.3 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 4 assignments used, quality = 1.00: * QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 6.6-9.9 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 8.4-9.7 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.7-11.9 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 3.4-4.9 2688/1.8=77...(12) Violated in 15 structures by 0.32 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 99 3.2-4.5 2687/1.8=74...(12) Violated in 11 structures by 0.13 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 6.5-7.6 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 8.7-12.5 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.75 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 375 far 2 100 3 - 4.9-8.5 HB2 LYS 80 - HA PRO 75 far 0 100 0 - 5.8-8.3 Violated in 20 structures by 2.44 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.39: HB3 ARG 74 + HA PRO 75 OK 39 99 48 82 4.9-6.1 2677/3.6=36, 2684/3.6=35...(5) HG LEU 86 - HA PRO 75 far 0 100 0 - 6.9-10.0 HG LEU 84 - HA PRO 375 far 0 95 0 - 8.0-9.9 HG LEU 84 - HA PRO 75 far 0 95 0 - 8.2-11.1 HG LEU 87 - HA PRO 75 far 0 100 0 - 9.8-11.7 Violated in 20 structures by 1.67 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.72: QG2 VAL 77 + HA PRO 75 OK 64 95 78 88 3.4-6.6 1738/2714=47...(5) QG1 VAL 77 + HA PRO 75 OK 21 100 30 69 4.8-6.2 2764/2714=45...(3) ?HB3 LEU 73 - HA PRO 75 lone 15 100 100 15 4.5-5.2 2681/3.6=15 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 5.7-8.4 Violated in 17 structures by 0.54 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.95: ?HB3 LEU 73 + HA PRO 75 OK 95 96 100 99 4.5-5.2 1008/3.6=73...(5) QD1 LEU 84 - HA PRO 375 far 12 98 13 - 5.3-8.1 QD1 LEU 84 - HA PRO 75 far 0 98 0 - 6.0-9.4 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 8.6-11.5 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 9.3-10.5 Violated in 19 structures by 0.32 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.22: HB2 LYS 80 + QB PRO 375 OK 22 100 50 44 2.6-5.5 289/2879=22...(4) HB2 LYS 80 - QB PRO 75 far 2 100 3 - 4.5-7.1 QB ARG 66 - QB PRO 75 far 0 99 0 - 8.5-10.8 QB ARG 66 - QB PRO 375 far 0 99 0 - 9.2-12.2 Violated in 19 structures by 1.29 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.97: ?HB3 LEU 73 + QB PRO 75 OK 94 96 100 98 3.6-4.9 2695/2.2=84, 1008/4.0=59...(5) QD1 LEU 84 + QB PRO 375 OK 57 98 63 92 3.4-6.4 3006/2.9=68, 8315/2.9=52...(4) QD1 LEU 84 - QB PRO 75 lone 1 98 25 5 4.8-8.6 2853/2879=5 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 7.6-9.3 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 7.6-10.5 Violated in 10 structures by 0.14 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA PRO 75 - QG PRO 375 far 0 100 0 - 6.1-8.7 HA GLN 107 - HG LEU 93 far 0 73 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.95 A): 2 out of 10 assignments used, quality = 1.00: * HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 + HG LEU 93 OK 21 73 68 43 4.5-7.3 3742/1684=17...(4) HA GLN 105 - HG LEU 93 poor 19 58 33 - 4.5-7.3 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.7-7.3 HB3 SER 79 - QG PRO 375 far 0 100 0 - 6.1-9.5 HA GLN 71 - QG PRO 75 far 0 76 0 - 7.2-8.5 HD2 PRO 75 - QG PRO 375 far 0 100 0 - 7.6-11.4 HB3 SER 79 - QG PRO 75 far 0 100 0 - 7.9-10.0 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.1-11.1 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.3-11.4 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 6 assignments used, quality = 0.97: * HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 QD ARG 74 - QB PRO 75 far 7 99 8 - 4.9-7.6 HD3 ARG 70 - QB PRO 75 far 4 71 5 - 5.7-8.4 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 6.3-9.0 HD3 ARG 70 - QB PRO 375 far 0 71 0 - 8.7-13.2 QD ARG 74 - QB PRO 375 far 0 99 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 21 83 28 94 3.8-6.9 2590/2.2=30, ~2682=27...(13) QD ARG 74 - QG PRO 75 far 12 97 13 - 3.8-7.2 HD3 PRO 75 - QG PRO 375 far 0 99 0 - 6.9-10.5 QD ARG 74 - QG PRO 375 far 0 97 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HD3 PRO 75 OK 100 100 100 100 4.3-5.4 2707/1.8=86, 290/2704=76...(5) Violated in 13 structures by 0.14 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + HD3 PRO 75 OK 100 100 100 100 2.6-3.9 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 3.8-4.0 310/1.8=93, 292/2704=61...(10) 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 3.0-4.2 2704/1.8=76, 313=68...(15) Violated in 3 structures by 0.01 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.93: H LEU 73 + HD2 PRO 75 OK 93 100 95 98 5.2-6.2 2703/1.8=73, 290/2706=70...(6) Violated in 20 structures by 1.15 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.79: H ARG 78 + HA PRO 75 OK 79 83 100 95 3.1-3.7 2672/2693=55, 296/3.6=46...(7) H LEU 84 - HA PRO 75 far 0 100 0 - 6.6-8.2 H LEU 84 - HA PRO 375 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.13 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 2 assignments used, quality = 0.97: * H GLU 76 + HA PRO 75 OK 97 97 100 100 3.3-3.5 3.6=100 H GLU 76 - HA PRO 375 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.2-4.3 767/2.1=74, 766/2.1=71...(15) Violated in 7 structures by 0.19 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QG PRO 75 OK 100 100 100 100 2.1-3.2 4.7=100 H GLU 76 - QG PRO 375 far 0 100 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 3 out of 6 assignments used, quality = 1.00: * QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 3.1-3.2 3.2=71, 3.2/424=31...(21) QD1 LEU 122 + HG13 ILE 100 OK 67 87 100 77 2.4-3.4 4013/1.8=24, 4005/424=21...(14) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 4.8-5.8 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 6.1-6.4 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 2 out of 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 OK 67 99 85 80 3.8-4.8 3473/2.1=18, 4019=17...(15) 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 400 far 0 98 0 - 8.5-9.9 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 8.8-11.5 Violated in 20 structures by 5.75 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.76: QB GLU 99 + QD1 ILE 100 OK 76 85 93 96 3.8-4.7 3476/2.1=55, 4.0/3488=30...(13) HB3 PRO 58 - QD1 ILE 400 far 7 97 8 - 4.1-5.9 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.5-5.6 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.3-11.9 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 7.1-7.2 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 7.1-12.0 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.8-9.4 Violated in 20 structures by 1.07 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 5 assignments used, quality = 0.98: * HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.2-2.4 2.3/2728=63, 2.3/2727=40...(29) HB VAL 119 + QD1 ILE 100 OK 42 73 83 69 3.7-5.1 3.0/2730=36, ~1610=24...(6) HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.4-13.8 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 7.7-10.6 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.97: * HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.7-4.0 3.0/2728=82, 3395/2.1=66...(26) Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.8-3.0 2.3/2726=44, 1.8/2731=43...(29) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 6.2-7.3 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.98: * QD ARG 123 + QD1 ILE 100 OK 98 100 100 98 2.4-4.1 4026=73, 2.6/4039=72...(12) Violated in 15 structures by 0.17 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.87: * HA VAL 119 + QD1 ILE 100 OK 87 92 100 95 3.4-4.2 3948/3472=40...(10) Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.3-2.5 1.8/2728=80, 3375/2.1=51...(30) HA GLU 54 + QD1 ILE 400 OK 49 92 85 63 4.4-5.3 2183/3485=38...(4) HD3 PRO 58 - QD1 ILE 400 far 7 100 8 - 4.4-6.0 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 6.2-13.3 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.5-6.7 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.9-12.2 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 8.0-8.5 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.98: * HA ILE 100 + QD1 ILE 100 OK 98 99 100 100 3.8-3.9 4.1=61, 424/2.1=60...(18) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.9-9.4 Violated in 20 structures by 0.36 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 2.5-2.9 424=93, 2732/2.1=76...(20) Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.9-2.6 1005=97, 1011/1.8=90...(10) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.7 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; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-3.7 1011=99, 1005/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.98: * HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 2.7-3.8 1.8/2744=69, 2747=63...(8) Violated in 17 structures by 0.29 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 2.8-3.7 2748=88, 1.8/2743=75...(9) HG2 GLU 81 - HA GLU 376 far 0 73 0 - 9.4-14.7 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.4-11.8 Violated in 20 structures by 0.23 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.4 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 2 assignments used, quality = 0.99: * HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.4 2.5=100 HG2 GLU 81 - QB GLU 376 far 0 73 0 - 7.3-12.6 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.7-3.8 2743=100, 2744/1.8=86...(8) HA LEU 118 - QG GLU 125 far 0 81 0 - 5.9-13.1 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 6.0-14.6 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.8-3.7 2744=99, 2743/1.8=79...(9) HA GLU 67 - HG2 GLU 76 far 0 92 0 - 8.7-11.2 Violated in 20 structures by 0.09 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - QG GLU 425 far 0 83 0 - 9.0-15.8 HG2 GLU 81 - HG3 GLU 376 far 0 73 0 - 10.0-16.1 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; 3.58 A): 2 out of 10 assignments used, quality = 0.97: QG2 VAL 77 + HG3 GLU 76 OK 87 100 88 99 2.5-5.4 8159=64, 1731/2.5=61...(10) QG1 VAL 77 + HG3 GLU 76 OK 79 93 88 97 1.9-5.3 2.1/8159=51, 2779/1.8=43...(8) QD2 LEU 122 - QG GLU 125 far 6 60 10 - 4.1-10.3 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 6.0-10.4 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.4-12.9 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 7.7-10.6 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 7.9-11.0 QQG VAL 104 - QG GLU 125 far 0 68 0 - 9.2-12.6 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 9.6-12.2 Violated in 1 structures by 0.01 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + HG2 GLU 76 OK 96 100 98 99 2.7-4.7 8159/1.8=61, 1731/2.5=60...(10) QG1 VAL 77 + HG2 GLU 76 OK 70 93 78 96 2.2-6.0 2779=43, ~8159=38...(9) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 8.9-11.9 Violated in 3 structures by 0.03 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 2.1-3.9 1015/1.8=90, 3.5/2743=79...(6) H ARG 123 - QG GLU 125 far 8 62 13 - 5.2-8.7 H ALA 117 - QG GLU 125 far 0 54 0 - 7.4-15.4 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 2.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.07 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; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + HB VAL 77 OK 100 100 100 100 2.9-4.1 1024=100, 1738/2.1=70...(8) Violated in 10 structures by 0.07 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 1.9-3.7 3.9=91, 1737/2.1=84...(13) H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.9-7.0 H ALA 61 - QG1 VAL 388 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 2.7-4.0 1738/2.1=82, 4.3=75...(14) H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.6-7.1 H CYS 49 - QG1 VAL 388 far 0 88 0 - 8.9-9.5 H LEU 84 - QG1 VAL 77 far 0 100 0 - 9.1-11.8 Violated in 6 structures by 0.02 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.79: H SER 79 + QG2 VAL 77 OK 79 99 80 100 5.0-7.4 1035/1729=89...(8) Violated in 7 structures by 0.46 A. Peak 2767 from c13no.peaks (8.66, 0.91, 21.81 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG1 VAL 388 OK 97 97 100 100 4.0-4.5 945=96, 944/2.1=73...(17) Violated in 18 structures by 0.26 A. Peak 2769 from c13no.peaks (9.15, 0.91, 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 3.1-3.3 413/1159=72, 1165/2.1=69...(12) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.2-5.6 1741/2.1=87, 294/3.9=78...(11) Violated in 5 structures by 0.16 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 3.4-3.5 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 2.2-3.7 1016=95, 1737/2.1=85...(9) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 2 out of 5 assignments used, quality = 0.81: HG2 ARG 78 + HB VAL 77 OK 60 90 70 95 2.9-6.0 3.0/2776=46...(10) HB3 ARG 74 + HB VAL 77 OK 52 95 90 62 1.9-6.6 2672/1024=41, ~8198=34 QE MET 83 - HB VAL 77 far 12 97 13 - 4.3-9.9 HG LEU 86 - HB VAL 77 far 0 81 0 - 8.6-14.3 QE MET 83 - HB VAL 377 far 0 97 0 - 9.2-14.8 Violated in 8 structures by 0.11 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.22: HB3 ARG 78 + HB VAL 77 OK 22 100 23 99 4.6-6.7 1729/2.1=89...(7) HG3 ARG 70 - HB VAL 77 far 0 100 0 - 7.1-11.7 HB3 LYS 80 - HB VAL 377 far 0 71 0 - 8.5-14.7 Violated in 20 structures by 1.68 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 8 assignments used, quality = 0.81: * HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 6.6-8.9 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 7.4-10.2 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.9-10.8 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 8.5-11.8 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.7-9.6 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 9.1-12.9 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 2 out of 7 assignments used, quality = 0.80: HG2 GLU 76 + QG1 VAL 77 OK 59 85 75 92 2.2-6.0 ~8159=28, 2754/2.1=26...(10) HG2 GLU 85 + QG1 VAL 88 OK 51 77 85 77 3.3-5.7 1.8/3030=41, 3031=26...(5) HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 7.4-7.9 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 8.1-8.5 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 8.3-15.1 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 9.0-9.7 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 9.5-11.1 Violated in 8 structures by 0.13 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 3.6-5.7 2823/1.8=78, ~1645=63...(8) HD3 ARG 44 - HB2 ARG 78 far 0 100 0 - 9.0-13.5 Violated in 4 structures by 0.09 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.97: * HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.0-3.6 4.0=100 QB PRO 40 - HB3 ARG 78 lone 0 68 35 1 6.0-9.0 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 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 3 assignments used, quality = 1.00: * HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.0-3.7 4.0=100 HE2 LYS 80 - HB3 ARG 78 far 12 78 15 - 5.3-9.0 HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-2.6 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): 3 out of 4 assignments used, quality = 0.97: QG2 VAL 77 + HG3 ARG 78 OK 88 97 90 100 1.8-6.0 1730/1.8=96, 1729/3.0=75...(13) QG1 VAL 77 + HG3 ARG 78 OK 64 99 65 100 1.9-6.2 ~1730=69, 2.1/2792=49...(14) QD2 LEU 86 + HG3 ARG 78 OK 39 99 45 87 3.9-7.9 ~3060=40, ~2801=37...(6) ?HB3 LEU 73 - HG3 ARG 78 far 15 100 15 - 4.8-9.0 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.6-3.9 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 1 assignment used, quality = 0.00: HA PRO 40 - HG3 ARG 78 far 5 71 8 - 6.3-10.3 Violated in 20 structures by 3.31 A. Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: * HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.3-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.6-7.0 HA PRO 97 - HB3 GLU 353 far 0 56 0 - 9.3-10.8 Violated in 20 structures by 2.19 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 9 assignments used, quality = 0.94: * HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 42 97 48 92 1.9-7.3 1645/3.0=53, 1642/3.0=42...(12) HB3 ARG 74 - HG3 ARG 78 far 17 95 18 - 3.4-7.5 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 5.3-9.5 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 5.5-10.8 QE MET 83 - HG3 ARG 378 far 0 97 0 - 6.0-13.7 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.9-11.3 HB3 GLU 41 - HG3 ARG 78 far 0 97 0 - 8.8-14.0 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 3.0-6.6 ~1730=91, 2776/3.0=85...(11) HG3 GLU 41 - HG3 ARG 78 far 0 99 0 - 9.9-15.3 Violated in 9 structures by 0.20 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.97: * HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.3-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 lone 0 68 55 1 4.0-7.6 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 7.8-12.0 HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 8.9-13.8 HA ARG 44 - HG3 ARG 78 far 0 60 0 - 9.9-14.8 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 3 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 - 5.4-10.2 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 7.5-14.4 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 7.8-12.6 HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.95: * HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-2.9 3.0=100 QE MET 83 + HD3 ARG 78 OK 44 97 48 95 2.8-8.1 1642/1.8=70...(9) HG LEU 86 - HD3 ARG 78 far 8 81 10 - 4.2-10.1 HB3 ARG 74 - HD3 ARG 78 far 5 95 5 - 4.7-9.7 HB2 LEU 86 - HD3 ARG 78 far 2 83 3 - 5.2-10.6 QE MET 83 - HD3 ARG 378 far 0 97 0 - 5.9-14.7 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 7.7-10.7 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.7-14.0 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 9.2-15.2 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-4.0 4.0=94, 2807/1.8=80...(9) ?HB3 LEU 73 - HD3 ARG 78 far 3 34 8 - 4.0-10.1 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 9.4-14.8 Violated in 10 structures by 0.05 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 78 far 5 66 8 - 4.0-10.1 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.6-10.8 HB3 LYS 80 - HD3 ARG 378 far 0 85 0 - 7.4-16.0 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.0-3.6 4.0=98, 1.8/2798=77...(10) ?HB3 LEU 73 - HD3 ARG 78 far 4 58 8 - 4.0-10.1 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 8.4-15.1 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.50: QD1 LEU 86 + HD3 ARG 78 OK 50 98 53 97 3.3-7.9 3060/1.8=86...(6) ?HB3 LEU 73 - HD3 ARG 78 far 7 91 8 - 4.0-10.1 Violated in 17 structures by 1.87 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 3 out of 5 assignments used, quality = 0.98: QG2 VAL 77 + HD3 ARG 78 OK 85 97 88 100 3.0-6.9 1730/3.0=91, 1729/4.0=72...(11) QD2 LEU 86 + HD3 ARG 78 OK 62 99 63 99 3.6-7.2 2.1/2801=84, ~3060=68...(6) QG1 VAL 77 + HD3 ARG 78 OK 56 99 58 99 3.4-7.2 ~1730=61, 4.3/1021=52...(11) ?HB3 LEU 73 - HD3 ARG 78 far 10 100 10 - 4.0-10.1 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 14 assignments used, quality = 0.93: HG3 MET 83 + HD2 ARG 78 OK 75 99 78 97 2.0-7.0 3.4/1642=73...(7) QB GLU 67 + HD3 ARG 66 OK 48 48 100 99 3.5-5.1 ~2456=50, ~949=49...(10) QB GLU 67 + HD2 ARG 66 OK 45 46 100 98 2.1-5.4 ~2456=50, ~2459=46...(9) QB GLU 85 - HD2 ARG 78 poor 18 81 23 - 5.5-8.8 QB GLU 85 - HD2 ARG 366 far 7 48 15 - 6.0-7.6 QB GLU 85 - HD3 ARG 366 far 1 50 3 - 6.4-8.7 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 6.6-9.1 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 6.6-8.9 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 6.9-8.5 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 7.3-8.6 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.2-11.5 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.4-12.8 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 8.7-11.5 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.3-10.4 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 13 assignments used, quality = 0.95: * HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 46 97 50 96 2.5-7.4 1642=68, 1645/4.0=43...(11) HG LEU 86 - HD2 ARG 78 far 8 81 10 - 4.0-8.9 HB3 ARG 74 - HD2 ARG 78 far 7 95 8 - 4.1-9.6 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 5.1-7.4 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 5.1-6.4 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 5.7-9.7 QE MET 83 - HD2 ARG 378 far 0 97 0 - 7.1-14.1 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 7.4-10.6 QE MET 83 - HD3 ARG 366 far 0 65 0 - 8.3-12.0 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.3-12.5 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 8.7-13.4 QE MET 83 - HD2 ARG 366 far 0 62 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 78 far 5 66 8 - 4.5-9.2 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 5.7-13.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 6.4-11.3 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 6.8-12.1 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 8.0-13.2 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 8.7-15.0 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 5 assignments used, quality = 1.00: * HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.7 4.0=82, 2816/3.0=72...(9) ?HB3 LEU 73 - HD2 ARG 78 far 3 34 8 - 4.5-9.2 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.2-13.6 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 9.6-11.1 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 9.7-11.3 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 7 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 83 97 85 100 2.1-6.9 1730/3.0=86, 1729/4.0=64...(11) QD2 LEU 86 + HD2 ARG 78 OK 63 99 68 94 4.0-6.8 2.1/2809=73, ~2801=54...(5) QG1 VAL 77 + HD2 ARG 78 OK 48 99 50 98 2.0-7.2 ~1730=53, 4.3/1020=47...(11) ?HB3 LEU 73 - HD2 ARG 78 far 15 100 15 - 4.5-9.2 QG1 VAL 88 - HD3 ARG 366 poor 13 65 20 - 5.7-7.3 QG1 VAL 88 - HD2 ARG 366 far 11 62 18 - 5.5-7.0 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 9.6-12.2 Violated in 4 structures by 0.05 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.71: QD1 LEU 86 + HD2 ARG 78 OK 71 98 75 97 2.6-6.9 2801/1.8=80, 3060=67...(6) ?HB3 LEU 73 - HD2 ARG 78 far 14 91 15 - 4.5-9.2 Violated in 16 structures by 1.25 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.61: HA MET 83 + HD3 ARG 78 OK 61 89 78 89 3.1-7.5 3062/2801=73, ~1067=36...(4) HD3 PRO 40 - HD3 ARG 78 far 9 87 10 - 6.6-10.8 Violated in 14 structures by 1.16 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 5 assignments used, quality = 1.00: * HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG2 ARG 78 far 2 66 3 - 4.7-9.9 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 7.3-15.2 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 7.6-10.7 HB2 ARG 44 - HG2 ARG 78 far 0 76 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HG2 ARG 78 far 1 58 3 - 4.7-9.9 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 8.0-13.5 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ARG 78 + HG2 ARG 78 OK 97 100 100 97 2.4-3.0 3.0=83, 2807/3.0=31...(8) Violated in 10 structures by 0.08 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 77 + HG2 ARG 78 OK 90 97 93 100 1.9-5.9 1730=83, 1729/3.0=68...(14) QG1 VAL 77 + HG2 ARG 78 OK 76 99 78 100 1.9-6.2 2.1/1730=78, 4.3/2829=39...(14) QD2 LEU 86 - HG2 ARG 78 far 7 99 8 - 5.4-8.2 ?HB3 LEU 73 - HG2 ARG 78 far 5 100 5 - 4.7-9.9 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.99: * HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-2.9 3.0=100 QB TYR 52 + HB3 GLU 53 OK 45 54 98 85 5.7-6.0 ~2084=46, ~2088=45...(5) QB PRO 40 - HG2 ARG 78 lone 0 68 43 1 4.6-8.6 HB2 ASP 37 - HG2 ARG 78 far 0 57 0 - 8.7-13.0 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 8.8-13.1 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 3 assignments used, quality = 1.00: * HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 2 95 3 - 5.7-10.4 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 ARG 78 far 6 58 10 - 4.8-8.4 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.6 3.0=100 ?HB3 LEU 73 - HB2 ARG 78 far 7 66 10 - 4.8-8.4 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.4-8.8 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 7.6-14.4 HB2 ARG 44 - HB2 ARG 78 far 0 76 0 - 9.4-13.7 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 6 assignments used, quality = 1.00: * HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.3-3.0 3.0=100 QE MET 83 + HB3 ARG 78 OK 80 100 80 100 1.9-6.6 1645=90, 1642/4.0=49...(15) HB3 ARG 74 - HB3 ARG 78 far 2 78 3 - 5.5-9.3 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 5.5-9.9 QE MET 83 - HB3 ARG 378 far 0 100 0 - 7.0-13.8 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.90: HG2 MET 83 + HB3 ARG 78 OK 90 97 93 100 3.8-7.1 3.4/1645=87, 2780/1.8=84...(10) HD3 ARG 44 - HB3 ARG 78 far 0 100 0 - 9.3-14.8 Violated in 10 structures by 0.41 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 78 + HB3 ARG 78 OK 100 100 100 100 3.0-3.9 4.1=100 H LEU 84 - HB3 ARG 78 far 13 87 15 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: * H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.9-3.7 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 2.3-3.7 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: * H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.9-4.5 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 1.9-4.5 1026/3.0=79, 4.1/2816=71...(13) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.7-9.7 Violated in 2 structures by 0.01 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: * H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.4-5.0 1035/3.0=75, 328/3.8=68...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 6.8-9.9 H GLY 39 - HG2 ARG 78 far 0 73 0 - 9.2-13.7 Violated in 13 structures by 0.19 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 1.9-4.4 1026/3.0=80, 2829/1.8=80...(13) H LEU 84 - HG3 ARG 78 far 0 98 0 - 6.2-9.9 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 99 3.1-6.3 1018/1.8=81, 295/2831=77...(5) Violated in 9 structures by 0.26 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 3.4-5.4 1035/3.0=89, 2830/1.8=87...(9) Violated in 7 structures by 0.10 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: H ARG 44 - HG3 ARG 78 far 0 99 0 - 9.1-13.8 Violated in 20 structures by 6.16 A. 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 3.4-5.0 1020=95, 1021/1.8=90...(13) H LEU 84 - HD2 ARG 78 far 17 98 18 - 5.3-9.2 H LEU 84 - HD2 ARG 366 far 0 64 0 - 7.3-9.0 H LEU 84 - HD3 ARG 366 far 0 67 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 1 out of 10 assignments used, quality = 0.62: H GLN 82 + HD2 ARG 78 OK 62 99 65 96 4.0-7.8 1646/1642=65...(4) H GLU 85 - HD2 ARG 366 poor 13 56 23 - 6.4-7.9 H GLU 85 - HD2 ARG 78 far 9 90 10 - 6.5-9.9 H GLN 82 - HD2 ARG 366 far 0 66 0 - 7.2-8.8 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 7.3-10.8 H GLN 82 - HD3 ARG 366 far 0 68 0 - 7.5-10.0 H GLU 85 - HD3 ARG 366 far 0 58 0 - 7.5-9.0 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 8.1-10.9 H ALA 42 - HD2 ARG 78 far 0 85 0 - 9.3-14.5 H ALA 43 - HD2 ARG 78 far 0 100 0 - 9.3-14.5 Violated in 11 structures by 0.65 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 4.0-5.0 1021=95, 1020/1.8=92...(12) H LEU 84 - HD3 ARG 78 far 15 98 15 - 5.5-9.7 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 3.4-5.5 1030=91, 2830/3.0=86...(11) Violated in 1 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.96: * H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.4-5.6 1030/1.8=93, 2830/3.0=86...(13) H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.0-9.8 H GLY 39 - HD2 ARG 78 far 0 73 0 - 9.0-14.2 H GLU 60 - HD2 ARG 66 far 0 43 0 - 9.4-11.5 Violated in 3 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 * HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 7.2-9.9 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 379 far 0 100 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.6-9.6 HD2 PRO 75 - HA SER 379 far 0 100 0 - 8.7-11.5 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 2 assignments used, quality = 0.96: * H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.7-3.7 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 9.7-16.1 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 = 0.95: H GLU 81 + HB3 SER 79 OK 95 99 100 96 2.5-4.4 334/332=72, 346=49...(5) Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: * H SER 79 + HB3 SER 79 OK 99 99 100 100 2.5-3.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-2.8 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 6.8-13.0 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 6 assignments used, quality = 0.99: * QD1 LEU 84 + HB3 LYS 80 OK 99 100 100 99 3.0-5.6 2861/3.0=74, 2860/1.8=62...(9) ?HB3 LEU 73 - HB3 LYS 380 poor 14 95 40 38 5.6-9.5 2860/1.8=25, 2853/3.3=16 QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 6.8-12.2 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 7.7-9.6 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 9.6-14.3 Violated in 4 structures by 0.13 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 3 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 380 far 0 90 0 - 5.5-9.9 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 5.9-12.3 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 11 assignments used, quality = 0.96: QE MET 83 + HB3 LYS 80 OK 85 98 90 97 2.5-5.2 1639/3.0=64, 8123/3.0=54...(8) * QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.6 3.4=100 QD LYS 80 - HB3 LYS 380 far 11 76 15 - 4.2-9.6 HG2 ARG 70 - HB3 LYS 380 far 2 83 3 - 5.1-8.5 QE MET 83 - HB3 LYS 380 lone 0 98 40 0 3.2-9.9 QB LEU 84 - HB3 LYS 80 far 0 98 0 - 5.1-7.1 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 7.3-15.2 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.6-10.7 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 LYS 80 - QD LYS 380 far 0 100 0 - 5.8-9.4 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.81: * QD1 LEU 84 + QD LYS 80 OK 81 100 88 93 1.8-6.2 2861/741=51, 2849/3.4=48...(6) ?HB3 LEU 73 - QD LYS 380 poor 19 95 35 56 2.8-7.3 2697/2879=37...(3) QD1 LEU 84 - QD LYS 380 far 2 100 3 - 6.0-10.0 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.2-10.0 QD1 LEU 87 - QD LYS 380 far 0 100 0 - 8.9-11.7 Violated in 10 structures by 0.48 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 9 assignments used, quality = 1.00: * QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 QB LEU 84 - HG3 LYS 80 poor 17 96 33 54 3.4-7.6 ~2853=22, ~2849=19...(4) HG2 ARG 70 - HG3 LYS 380 far 12 100 13 - 4.6-6.8 ?HB3 LEU 73 - HG3 LYS 380 far 2 29 8 - 4.8-7.9 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 5.8-9.4 HG2 ARG 78 - HG3 LYS 380 far 0 71 0 - 7.8-13.6 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 8.2-11.9 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.9-4.1 4.1=100 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.7-3.8 4.1=100 HD2 ARG 78 - HG2 LYS 80 far 2 92 3 - 6.0-12.3 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 6.5-10.6 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 6.9-11.0 HD2 ARG 78 - HG2 LYS 380 far 0 92 0 - 8.7-14.7 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 5 assignments used, quality = 1.00: * HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.1-4.9 5.0=100 HD2 ARG 78 - HB3 LYS 80 far 2 92 3 - 6.4-11.3 HE2 LYS 80 - HB3 LYS 380 lone 0 100 23 2 5.1-11.3 2880/3.3=1 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 6.8-12.1 HD2 ARG 78 - HB3 LYS 380 far 0 92 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.5-4.5 5.0=100 HE3 LYS 80 - HB3 LYS 380 far 7 100 8 - 4.8-11.6 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.99: * QD1 LEU 84 + HB2 LYS 80 OK 99 100 100 99 2.7-5.6 2861/3.0=69, 2849/1.8=65...(9) ?HB3 LEU 73 + HB2 LYS 380 OK 34 95 53 69 5.0-9.5 2697/2696=57...(3) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.8-10.4 QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 7.6-12.1 Violated in 4 structures by 0.11 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 3.2-5.3 1636/8127=90...(13) QD1 LEU 84 - HA LYS 380 far 0 100 0 - 6.7-10.8 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 6.9-9.0 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 9.2-12.1 Violated in 8 structures by 0.33 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.52 A): 1 out of 12 assignments used, quality = 1.00: * QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QD LYS 80 - HE3 LYS 380 far 7 100 8 - 4.9-8.8 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.9-9.2 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 6.9-9.9 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.3-10.1 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 7.3-12.4 HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 8.0-14.6 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 8.6-13.9 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 9.2-15.5 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.1 4.1=85, 2870/1.8=76...(10) ?HB3 LEU 73 - HE3 LYS 380 far 2 45 5 - 5.0-10.2 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 7.5-12.1 Violated in 6 structures by 0.07 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-4.5 289/2.5=88, 2868/1.8=78...(14) HB2 LYS 80 - HE3 LYS 380 far 2 100 3 - 5.6-11.3 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 7.8-10.6 Violated in 11 structures by 0.08 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: * HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 3.1-3.7 4.1=100 ?HB3 LEU 73 - HE3 LYS 380 far 5 97 5 - 5.0-10.2 ?HB3 LEU 73 - HE3 LYS 80 far 2 97 3 - 5.4-10.7 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 7.2-12.0 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 4 assignments used, quality = 1.00: * HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 4.6-10.0 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.3-10.5 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 8.1-15.1 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 4.6-10.0 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.5-4.8 289/2.5=87, 1.8/2871=77...(15) QB ARG 66 - HE2 LYS 380 far 0 90 0 - 6.5-11.8 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 6.5-9.9 Violated in 11 structures by 0.28 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 2 out of 13 assignments used, quality = 0.99: * QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 + HE2 LYS 80 OK 59 76 90 87 1.9-4.9 8126/1.8=48, 8123/4.1=28...(11) QD LYS 80 - HE2 LYS 380 far 17 98 18 - 3.5-7.4 QB LEU 84 - HE2 LYS 80 far 10 100 10 - 4.3-9.6 QE MET 83 - HE2 LYS 380 far 9 76 13 - 3.9-8.3 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 5.7-10.4 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 6.7-12.5 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 7.0-10.8 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 8.6-14.0 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 9.7-14.8 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 9.8-12.9 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 4 assignments used, quality = 1.00: * HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.7-3.8 4.1=83, 2863/1.8=73...(10) ?HB3 LEU 73 - HE2 LYS 380 far 1 45 3 - 4.9-9.9 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 6.5-10.6 Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.81: * HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.1-4.9 1.8/2868=77, 2872/1.8=73...(17) ?HB3 LEU 73 - HE2 LYS 380 far 5 60 8 - 4.9-9.9 HB3 LYS 80 - HE2 LYS 380 far 4 81 5 - 5.1-11.3 HB3 ARG 78 - HE2 LYS 80 far 2 98 3 - 5.3-9.0 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 6.3-10.0 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 9.3-14.0 Violated in 1 structures by 0.03 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 7 assignments used, quality = 0.63: * HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 3.5-4.5 1.8/2864=79, 2871/1.8=78...(15) ?HB3 LEU 73 - HE3 LYS 380 far 4 59 8 - 5.0-10.2 ?HB3 LEU 73 - HE3 LYS 80 far 4 59 8 - 5.4-10.7 HB3 LYS 80 - HE3 LYS 380 far 3 63 5 - 4.8-11.6 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.7-9.2 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 6.8-9.5 HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 8.9-13.7 Violated in 6 structures by 0.06 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.90: QB PRO 75 + HE3 LYS 380 OK 87 100 98 89 2.9-6.2 2696/5.0=67, 2879/2.5=47 * QB PRO 75 + HE3 LYS 80 OK 22 100 100 21 2.9-5.5 2874/1.8=12, 2879/2.5=10 Violated in 1 structures by 0.01 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.80: QB PRO 75 + HE2 LYS 380 OK 75 81 100 93 2.8-5.3 2879/2.5=75, 2696/5.0=54 * QB PRO 75 + HE2 LYS 80 OK 22 81 100 26 3.1-5.3 2879/2.5=16, 2873/1.8=10 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.1-11.5 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: * HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.1-4.2 4.1=99, 1.8/2870=81...(12) ?HB3 LEU 73 - HE2 LYS 380 far 7 97 8 - 4.9-9.9 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 6.1-10.5 Violated in 7 structures by 0.01 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.89: HA SER 79 + HE3 LYS 80 OK 75 100 88 86 2.9-6.3 3.6/1037=55, 2877/1.8=45...(5) HB2 SER 79 + HE3 LYS 80 OK 54 100 70 78 2.7-8.1 4.5/1037=46, 2877/1.8=35...(4) HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.4-10.9 HA SER 79 - HE3 LYS 380 far 0 100 0 - 7.8-12.0 Violated in 8 structures by 0.52 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.85: HA SER 79 + HE2 LYS 80 OK 67 100 75 90 2.4-6.4 3.6/1039=55, 2876/1.8=42...(7) HB2 SER 79 + HE2 LYS 80 OK 53 100 63 84 3.8-8.7 4.5/1039=45, 2876/1.8=31...(7) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.2-11.5 HA SER 79 - HE2 LYS 380 far 0 100 0 - 7.4-12.1 HA VAL 77 - HE2 LYS 380 far 0 78 0 - 9.4-13.3 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 9.8-14.4 Violated in 9 structures by 0.57 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.47 A): 1 out of 8 assignments used, quality = 0.63: * HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.6 3.4=100 ?HB3 LEU 73 - QD LYS 380 poor 13 59 23 - 2.8-7.3 HG3 ARG 70 - QD LYS 380 far 12 100 13 - 4.0-7.5 HB3 LYS 80 - QD LYS 380 far 6 63 10 - 4.2-9.6 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.4-8.5 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 7.0-11.0 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 9.8-12.3 Violated in 3 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.63: QB PRO 75 + QD LYS 380 OK 63 81 100 78 1.9-3.5 2696/289=57, 2874/2.5=33...(4) ! QB PRO 75 - QD LYS 80 lone 13 81 100 16 3.8-4.5 2874/2.5=10, 2873/2.5=6 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.1-10.4 QB GLU 67 - QD LYS 380 far 0 96 0 - 7.9-11.0 QB GLU 85 - QD LYS 380 far 0 95 0 - 10.0-13.0 Violated in 2 structures by 0.02 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.73 A): 1 out of 5 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 78 - QD LYS 80 far 2 78 3 - 4.7-10.6 HE2 LYS 80 - QD LYS 380 lone 1 100 23 6 3.5-7.4 2874/2879=6 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 6.3-11.2 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 7.7-11.4 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 15 100 15 - 4.9-8.8 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 - HG3 LYS 380 far 3 60 5 - 5.6-10.9 HB VAL 88 - HG3 LYS 80 far 0 97 0 - 8.7-13.0 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 9.9-14.2 Violated in 20 structures by 3.30 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 8.6-12.3 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-2.8 3.0=100 ?HB3 LEU 73 - HG3 LYS 380 far 5 63 8 - 4.8-7.9 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 6.8-13.0 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.0-11.7 HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG2 LYS 380 far 5 97 5 - 4.7-8.8 HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.6-12.3 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 6 assignments used, quality = 1.00: * HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 5.9-12.3 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 7.2-11.0 HG3 ARG 78 - HB2 LYS 380 far 0 85 0 - 7.5-14.2 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 6.8-13.0 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.4-3.9 4.5=100 H GLU 81 - HB2 LYS 380 far 0 99 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.4-4.1 4.5=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.1-15.5 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 - HG3 LYS 380 far 0 96 0 - 7.9-11.6 QE PHE 47 - HG3 LYS 380 far 0 99 0 - 8.8-12.5 HH2 TRP 72 - HG3 LYS 380 far 0 78 0 - 9.2-13.1 Violated in 20 structures by 5.29 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 380 far 0 89 0 - 9.0-12.3 Violated in 20 structures by 6.68 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: * H LYS 80 + HE2 LYS 80 OK 96 96 100 100 2.0-4.9 1039=96, 1037/1.8=89...(17) H LYS 80 - HE2 LYS 380 far 5 96 5 - 6.2-11.3 Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 81 + HE2 LYS 80 OK 100 100 100 100 4.5-6.5 2896/2.5=81, 1044=81...(12) H GLU 81 - HE2 LYS 380 far 0 100 0 - 8.5-12.9 H ARG 66 - HE2 LYS 380 far 0 60 0 - 10.0-15.9 Violated in 1 structures by 0.05 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.9 1037=99, 1039/1.8=96...(15) H LYS 80 - HE3 LYS 380 far 2 100 3 - 6.7-11.4 Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 4.2-5.3 1049/3.4=87, 1047/2.5=81...(7) H GLU 81 - QD LYS 380 far 0 99 0 - 7.2-10.7 Violated in 6 structures by 0.09 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + QD LYS 80 OK 100 100 100 100 2.6-4.5 5.3=100 H LYS 80 - QD LYS 380 lone 1 100 33 2 4.8-9.0 1039/2880=1 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.5 4.1=100 H LYS 80 - HB3 LYS 380 far 7 100 8 - 5.7-13.4 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.1=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 81 + HA LYS 80 OK 99 99 100 100 3.5-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-2.8 3.0=100 H LYS 80 - HA LYS 380 far 0 100 0 - 7.4-12.1 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.97: * H MET 83 + HA LYS 80 OK 97 97 100 100 3.1-3.3 1648/8127=82, 350/3.6=64...(10) H MET 83 - HA LYS 380 far 0 97 0 - 9.3-12.1 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 4 assignments used, quality = 0.99: * H LEU 84 + HA LYS 80 OK 99 99 100 100 3.7-4.6 3025/2861=77...(11) H ARG 78 - HA LYS 80 poor 16 65 25 - 6.3-7.3 H LEU 84 - HA LYS 380 far 0 99 0 - 9.5-12.2 H ARG 78 - HA LYS 380 far 0 65 0 - 9.6-11.9 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 = 0.99: * H GLN 82 + HA LYS 80 OK 99 99 100 100 3.8-4.4 335/3.6=83, 1646/8127=69...(10) H GLU 85 + HA LYS 80 OK 37 90 45 91 6.1-6.9 355/2904=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 2.6-3.8 2907/1.8=78, 294=72...(14) HA GLU 81 - HG2 GLU 85 far 0 58 0 - 5.5-8.2 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.2-12.2 Violated in 17 structures by 0.08 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.96: * HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.7-3.8 1375=96, 2906/1.8=66...(14) Violated in 20 structures by 0.30 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.98: * H GLN 82 + HG2 GLU 81 OK 97 100 100 97 2.3-4.4 2914/1.8=56, 1062/3.0=56...(7) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 2.7-4.1 1085=85, 3037/1.8=54...(6) H GLN 82 - HG2 GLU 85 far 0 65 0 - 6.0-8.1 H GLU 85 - HG2 GLU 81 far 0 85 0 - 6.2-7.8 H GLU 114 - HG2 GLU 85 far 0 41 0 - 7.0-9.0 Violated in 1 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-2.5 2913/1.8=72, 3.0/2906=71...(12) H GLU 81 - HG2 GLU 85 far 0 65 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.3-3.9 2912/1.8=81, 3.0/1375=78...(9) 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 2.0-4.0 1062/3.0=73, 3.6/1375=65...(8) H GLU 85 - HG3 GLU 81 far 13 85 15 - 5.5-8.1 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.8 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 3.4-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 65 97 98 68 3.8-5.5 355/2917=53, 356/2918=32 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.82: * H LEU 84 + HA GLU 81 OK 82 100 100 82 3.7-4.2 337/3.0=45, 353/2918=42...(4) 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 = 0.90: * H MET 83 + HA GLU 81 OK 90 90 100 99 4.5-4.8 338/3.6=82, 353/2917=77...(5) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.88 A): 2 out of 9 assignments used, quality = 0.99: * H GLN 82 + HB3 GLU 81 OK 98 100 100 98 3.8-4.2 4.5=62, 2922/1.8=58...(7) H GLU 114 + HB3 GLU 113 OK 27 28 100 96 2.8-2.9 4.6=60, 3817/3.0=47...(6) H GLU 85 - HB3 GLU 81 far 0 85 0 - 5.8-7.5 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.6-8.6 H ALA 43 - HB2 ARG 74 far 0 85 0 - 7.9-10.6 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 8.3-10.8 H GLU 85 - HB3 GLU 113 far 0 34 0 - 8.9-10.8 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.0-11.7 H GLN 82 - HB2 ARG 74 far 0 85 0 - 9.2-11.9 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 2.3-3.6 3.9=89, 2921/1.8=75...(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 2.8-3.6 3.9=88, 2920/1.8=74...(10) Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 2.5-4.1 1062/1.8=77, 4.5=51...(8) H GLU 114 + HB2 GLU 113 OK 39 42 100 93 2.8-4.0 4.6=50, 3826/1.8=42...(6) H GLU 85 - HB2 GLU 81 far 2 85 3 - 4.9-6.6 H GLU 85 - HB2 GLU 113 far 0 50 0 - 8.4-9.4 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.6-8.7 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 1 assignment used, quality = 0.00: HA SER 111 - QB GLN 82 far 0 90 0 - 8.6-9.8 Violated in 20 structures by 3.83 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.57: HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.5-4.6 ~2632=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 2.2-2.8 272=83, 2624/1.8=71...(8) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.3-6.8 H ARG 74 - QG GLN 82 far 0 76 0 - 7.6-11.6 Violated in 1 structures by 0.02 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: H GLU 85 + HA GLN 82 OK 98 99 100 99 3.1-3.5 385=94, 1086/2.5=70...(9) * H GLN 82 + HA GLN 82 OK 92 92 100 100 2.9-2.9 2.9=100 HE21 GLN 71 + HA GLN 71 OK 41 59 95 73 4.2-5.3 3.5/1355=35, 279/2.5=29...(4) H ALA 43 - HA GLN 71 far 0 58 0 - 6.2-6.8 H GLU 85 - HA LEU 89 far 0 79 0 - 7.9-8.4 H ALA 42 - HA GLN 71 far 0 54 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.72 A): 3 out of 5 assignments used, quality = 0.99: * HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.1-2.6 3.5=100 H GLN 82 + QG GLN 82 OK 70 76 100 92 2.1-3.6 4.3=65, 2.9/305=41...(7) H GLU 85 + QG GLN 82 OK 21 100 23 92 4.5-5.8 1086/2.1=77, 385/3.5=50...(5) H ALA 43 - HG3 GLN 71 far 0 93 0 - 6.3-7.5 H ALA 42 - HG3 GLN 71 far 0 100 0 - 8.3-10.0 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 5 100 5 - 4.6-6.2 Violated in 20 structures by 2.17 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: * H SER 79 + QG GLN 82 OK 90 100 100 90 1.9-4.4 1031=63, 340/1056=50...(4) Violated in 1 structures by 0.01 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.81: H PHE 92 + HA LEU 89 OK 81 82 100 99 3.3-3.5 4.0/1386=70, 1167/4.3=68...(6) 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 2 assignments used, quality = 0.77: QD2 LEU 73 + QE MET 83 OK 77 100 78 99 2.5-5.4 3.2/8122=71...(20) QD2 LEU 73 - QE MET 383 poor 19 100 35 54 3.8-7.3 2964/4.3=15, 2970/4.3=14...(8) Violated in 15 structures by 0.77 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + QB LEU 384 OK 92 95 98 100 4.5-5.4 2.1/2939=65...(19) QD2 LEU 73 - QB LEU 84 far 0 95 0 - 6.0-7.1 Violated in 20 structures by 0.95 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 384 OK 99 99 100 100 2.5-3.9 2997/2.4=95, 2.1/2938=80...(20) ?HB3 LEU 73 - QB LEU 384 far 3 39 8 - 5.3-6.8 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 5.9-8.2 QD1 LEU 73 - QB LEU 84 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 384 OK 99 99 100 100 2.5-3.7 2997/4.1=71, 2939/2.5=71...(18) ?HB3 LEU 73 - HA LEU 384 far 3 39 8 - 5.2-6.7 QD1 LEU 73 - HA LEU 84 far 0 99 0 - 7.1-8.3 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA LEU 384 OK 99 99 100 100 4.0-4.6 2.1/2940=93, 2938/2.5=92...(14) QD2 LEU 73 + HA LEU 84 OK 93 99 100 93 4.7-5.9 1101/383=57, 1082/2.9=35...(9) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 6.1-8.7 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 6.8-9.8 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 4 assignments used, quality = 1.00: * HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.6-8.0 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 7.4-10.3 QB GLN 71 - HG2 MET 83 far 0 98 0 - 9.4-11.2 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 6 assignments used, quality = 1.00: * HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 5.6-8.1 HB3 LEU 87 - HG2 MET 83 far 0 60 0 - 6.6-9.2 HB3 LEU 87 - HG2 MET 383 far 0 60 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.57: HB3 ARG 78 + HG2 MET 83 OK 57 85 68 99 3.8-7.1 1077/1068=59...(10) ?HB3 LEU 73 - HG2 MET 83 poor 15 56 100 26 2.3-4.1 2953/1.8=19, 1645/3.4=9 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 7.7-10.6 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 9.5-12.2 Violated in 18 structures by 1.20 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 14 assignments used, quality = 1.00: * QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-3.4 3.4=100 HB2 LEU 86 + HG2 MET 83 OK 30 100 48 63 4.0-6.7 ~3056=30, 2976/3.9=17...(8) QD LYS 80 - HG2 MET 83 poor 16 63 25 - 4.0-7.9 QE MET 83 - HG2 MET 383 far 15 100 15 - 3.5-9.1 HG2 ARG 78 - HG2 MET 83 far 10 100 10 - 4.0-7.9 QD LYS 80 - HG2 MET 383 far 8 63 13 - 3.8-8.3 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.8-7.2 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 6.1-8.7 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 7.4-10.5 QB LEU 84 - HG2 MET 383 far 0 93 0 - 7.9-9.5 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 9.4-11.4 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.89 A): 2 out of 6 assignments used, quality = 0.96: ?HB3 LEU 73 + HG2 MET 83 OK 90 95 100 94 2.3-4.1 8122/3.4=62, 2954/1.8=52...(5) * QD1 LEU 84 + HG2 MET 83 OK 57 100 58 100 4.2-7.4 1636/3.4=95, 3004/2.9=90...(14) QD1 LEU 84 - HG2 MET 383 lone 10 100 55 18 4.8-7.7 2954/1.8=10, 3067/2949=6 QD1 LEU 87 - HG2 MET 83 far 2 100 3 - 6.0-8.8 QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 2.2-4.4 2956/1.8=91, 2973/3.9=77...(27) QD2 LEU 73 + HG2 MET 383 OK 66 100 73 91 5.6-7.3 ~2969=36, 2970/3.0=35...(12) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 7.4-10.3 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.7-10.9 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 2 out of 9 assignments used, quality = 1.00: * QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.1-3.4 3.4=100 HG LEU 86 + HG3 MET 83 OK 22 60 50 75 4.3-8.0 2.1/3056=57...(5) HB2 LEU 86 - HG3 MET 83 poor 20 96 28 74 4.4-6.7 3055/3056=48...(5) HG2 ARG 78 - HG3 MET 83 far 17 99 18 - 2.4-8.2 QE MET 83 - HG3 MET 383 far 10 100 10 - 3.9-9.6 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 6.0-8.2 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.0-7.2 QB LEU 84 - HG3 MET 383 far 0 81 0 - 8.2-10.2 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 9.9-12.2 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 6 assignments used, quality = 1.00: * HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 6.5-8.9 HB3 LEU 87 - HG3 MET 83 far 0 60 0 - 7.0-10.0 HB3 LEU 87 - HG3 MET 383 far 0 60 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.63: HB3 ARG 78 + HG3 MET 83 OK 63 85 75 99 2.4-7.4 2946/1.8=67, 1645/3.4=63...(9) ?HB3 LEU 73 - HG3 MET 83 poor 16 56 100 29 2.6-5.3 2946/1.8=21, 1645/3.4=9 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 7.6-10.8 HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 9.8-12.3 Violated in 10 structures by 0.84 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.97: ?HB3 LEU 73 + HG3 MET 83 OK 91 95 100 95 2.6-5.3 8122/3.4=61, 2948/1.8=54...(7) QD1 LEU 84 + HG3 MET 83 OK 57 100 58 100 4.4-7.5 1636/3.4=93, 3004/2.9=88...(11) QD1 LEU 84 + HG3 MET 383 OK 20 100 38 54 4.9-8.4 1933/1898=50, 2948/1.8=5 QD1 LEU 87 - HG3 MET 83 far 2 100 3 - 6.1-8.8 QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 6.9-10.1 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 4 assignments used, quality = 0.97: QD1 LEU 73 + HG3 MET 83 OK 95 100 95 100 4.6-7.2 2.1/2956=89, 3.2/1898=70...(22) ?HB3 LEU 73 + HG3 MET 83 OK 38 39 100 95 2.6-5.3 2972/3.9=90, 2969/2.9=25...(6) QD1 LEU 73 - HG3 MET 383 far 5 100 5 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 2.5-5.2 3068/3056=74...(27) QD2 LEU 73 - HG3 MET 383 far 2 100 3 - 5.8-7.6 Violated in 1 structures by 0.02 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 6.4-8.4 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.1-6.7 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 HG2 MET 83 - HB3 MET 383 far 2 100 3 - 5.6-8.1 HB2 CYS 69 - HB3 MET 383 far 0 99 0 - 7.6-8.8 HB2 CYS 69 - HB3 MET 83 far 0 99 0 - 8.0-10.0 HD3 ARG 44 - HB3 MET 83 far 0 95 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 3 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 3.5-5.4 1898/2.9=91, 2961/2.9=82...(5) ?HB3 LEU 73 + HB3 MET 383 OK 51 100 75 69 5.0-7.1 1894/2964=40...(3) QD2 LEU 87 + HB3 MET 83 OK 30 93 93 35 4.5-5.3 3109/2962=14...(4) QD2 LEU 87 - HB3 MET 383 lone 10 93 93 11 5.0-6.6 1780/2964=7, 2961/3.0=3 Violated in 0 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + HG2 MET 83 OK 98 100 100 98 2.3-4.1 1898/1.8=90, 2960/2.9=42...(4) QD2 LEU 87 - HG2 MET 83 poor 12 93 38 34 5.2-7.4 3109/3002=10, 2960/2.9=9...(5) QD2 LEU 87 - HG2 MET 383 lone 4 93 53 9 5.3-7.3 1780/2949=4, 2960/3.0=3 Violated in 1 structures by 0.02 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB3 MET 83 OK 95 100 95 100 2.5-5.7 3004/1.8=95, 8316/3.0=82...(14) ?HB3 LEU 73 + HB3 MET 83 OK 82 95 95 91 3.5-5.4 8122/4.2=48, 2948/2.9=45...(6) QD1 LEU 87 - HB3 MET 83 far 7 100 8 - 4.7-6.7 QD1 LEU 84 - HB3 MET 383 lone 5 100 28 16 5.1-8.7 2954/3.0=7, 3067/2964=6 ?HB3 LEU 73 - HB3 MET 383 far 2 95 3 - 5.0-7.1 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 7.3-8.7 Violated in 6 structures by 0.06 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 3 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + HB3 MET 383 OK 89 99 100 91 4.3-5.6 2969/1.8=51, 1081/4.5=45...(6) QD1 LEU 73 + HB3 MET 83 OK 74 99 75 100 4.9-6.2 ~1784=49, ~2973=49...(20) ?HB3 LEU 73 + HB3 MET 83 OK 36 38 100 94 3.5-5.4 2972/3.0=88, 2969/1.8=24...(4) ?HB3 LEU 73 - HB3 MET 383 far 4 38 10 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.4-4.2 1784/3.0=77, 2956/2.9=64...(24) QD2 LEU 73 + HB3 MET 383 OK 87 99 100 87 4.3-5.4 ~2969=37, 2970/1.8=34...(7) 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 6 assignments used, quality = 1.00: * HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 far 2 40 5 - 4.8-6.3 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 6.4-8.4 HB3 LEU 87 - HB2 MET 83 far 0 60 0 - 7.7-9.0 HB3 LEU 87 - HB2 MET 383 far 0 60 0 - 9.0-11.1 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 2.3-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.0-6.7 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.49 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.3-5.6 8316/3.0=86, 3004=85...(14) ?HB3 LEU 73 + HB2 MET 83 OK 71 95 80 93 4.8-6.3 8122/8124=56...(5) QD1 LEU 87 - HB2 MET 83 far 5 100 5 - 5.8-7.6 QD1 LEU 84 - HB2 MET 383 far 0 100 0 - 6.1-9.3 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 8.6-10.1 Violated in 8 structures by 0.14 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 383 OK 98 99 100 99 5.3-6.5 2997/3004=79...(8) ?HB3 LEU 73 + HB2 MET 83 OK 36 39 98 96 4.8-6.3 2972/3.0=94, 2955/2.9=24...(4) QD1 LEU 73 - HB2 MET 83 far 10 99 10 - 6.2-7.4 ?HB3 LEU 73 - HB2 MET 383 far 4 39 10 - 6.2-8.0 Violated in 12 structures by 0.10 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.01 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 3.8-5.3 2973/3.0=83, 2956/2.9=73...(23) QD2 LEU 73 + HB2 MET 383 OK 95 100 98 98 5.2-6.5 2.1/2969=55...(10) Violated in 1 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.9 3.9=80, 3.4/1640=50...(15) QB GLU 85 + HA MET 83 OK 31 65 90 52 4.7-5.1 4.0/382=38, ~356=16, ~347=9 HG3 MET 83 - HA MET 383 far 0 100 0 - 8.9-11.4 Violated in 1 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.22: ?HB3 LEU 73 + HA MET 83 OK 22 39 98 57 4.2-6.0 2969/3.0=22, 2955/3.9=20...(4) QD1 LEU 73 - HA MET 83 far 17 99 18 - 6.0-7.0 QD1 LEU 73 - HA MET 383 far 2 99 3 - 6.0-7.1 QD2 LEU 62 - HA MET 383 far 0 96 0 - 9.8-12.3 HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.9-12.5 Violated in 19 structures by 0.68 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 3.4-4.6 1784=93, 3.2/2974=61...(19) QD2 LEU 73 - HA MET 383 far 0 100 0 - 6.4-7.3 Violated in 9 structures by 0.14 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HA MET 83 poor 9 93 38 25 4.2-6.0 1932/2973=13, 2962/3.0=4...(5) Violated in 20 structures by 1.54 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.91: * QD2 LEU 86 + HA MET 83 OK 91 98 100 93 1.8-4.3 2.1/3062=73, 1098/382=53...(5) QG2 VAL 77 - HA MET 83 far 0 95 0 - 5.7-9.6 QG1 VAL 77 - HA MET 83 far 0 100 0 - 6.8-9.8 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.2-8.5 QD2 LEU 86 - HA MET 383 far 0 98 0 - 8.9-12.9 Violated in 6 structures by 0.04 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 8 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 3.3-4.2 1640=93, 1636/8316=67...(11) * HB2 LEU 86 + HA MET 83 OK 83 96 100 86 2.9-3.9 3055/3062=47...(6) HG LEU 86 + HA MET 83 OK 41 60 78 88 2.2-5.9 2.1/3062=56, 2.1/2975=52...(5) HG2 ARG 78 - HA MET 83 far 2 99 3 - 3.8-7.7 QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.6 QE MET 83 - HA MET 383 far 0 100 0 - 5.5-10.8 HB3 ARG 74 - HA MET 83 far 0 81 0 - 7.2-9.8 QB LEU 84 - HA MET 383 far 0 81 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 10 assignments used, quality = 1.00: * QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.9-3.0 8124=98, 1640/3.0=57...(10) QB LEU 84 + HB2 MET 83 OK 44 81 55 99 4.3-5.6 2.5/3004=58, 3.4/1078=51...(17) QE MET 83 - HB2 MET 383 lone 3 100 25 14 4.0-9.1 2937/2970=12, 8125/3.0=2 HG LEU 86 - HB2 MET 83 far 3 60 5 - 4.9-8.5 HG2 ARG 78 - HB2 MET 83 far 2 99 3 - 4.2-8.7 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.5-6.1 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.8-10.3 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 9.3-11.7 QB LEU 84 - HB2 MET 383 far 0 81 0 - 9.5-10.7 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 9.9-15.0 Violated in 1 structures by 0.01 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.6 3.5=100 H ARG 78 - HA MET 83 far 0 85 0 - 6.6-7.8 H LEU 84 - HA MET 383 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.87: * H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.1-5.2 1078/2.9=86, 2985/2.9=70...(13) H ARG 78 + HG3 MET 83 OK 61 85 80 90 5.0-6.4 1022/1.8=66, 4.1/2953=43...(5) H LEU 84 - HG3 MET 383 far 0 100 0 - 8.4-10.5 Violated in 6 structures by 0.06 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: * H MET 83 + HG3 MET 83 OK 97 97 100 100 1.9-4.2 1068/1.8=94, 1648/3.4=67...(12) H MET 83 - HG3 MET 383 far 0 97 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.95: H GLN 82 + HG2 MET 83 OK 89 92 98 99 3.7-6.7 338/1068=83, 1646/3.4=77...(7) H GLU 85 + HG2 MET 83 OK 51 99 58 90 5.9-7.4 356/1068=71, 355/2983=47...(4) Violated in 17 structures by 0.34 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.9-5.3 1078/2.9=86, 348/1068=76...(14) * H ARG 78 + HG2 MET 83 OK 43 97 45 100 5.2-6.8 1022=97, 1026/2823=49...(6) H LEU 84 - HG2 MET 383 far 0 97 0 - 7.9-9.7 Violated in 7 structures by 0.06 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H MET 83 + HG2 MET 83 OK 100 100 100 100 1.9-4.4 1068=100, 2981/1.8=67...(14) H MET 83 - HG2 MET 383 far 0 100 0 - 8.7-10.7 Violated in 7 structures by 0.07 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.6-3.5 1078/1.8=91, 4.5=81...(15) H ARG 78 - HB3 MET 83 far 0 96 0 - 7.4-8.2 H LEU 84 - HB3 MET 383 far 0 97 0 - 8.1-9.7 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 2 assignments used, quality = 0.97: * H MET 83 + HB3 MET 83 OK 97 97 100 100 3.2-3.6 4.1=100 H MET 83 - HB3 MET 383 far 0 97 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.3-3.4 1078=95, 2985/1.8=75...(15) H ARG 78 - HB2 MET 83 far 0 85 0 - 6.3-7.8 H LEU 84 - HB2 MET 383 far 0 100 0 - 9.3-10.8 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 2 assignments used, quality = 1.00: * H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-2.6 4.1=100 H MET 83 - HB2 MET 383 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.99: * HA LYS 80 + HB3 MET 83 OK 97 100 100 97 2.8-4.6 8127/4.2=68, 2903/4.1=47...(6) HA LEU 84 + HB3 MET 83 OK 70 70 100 99 3.8-4.4 2.9/2985=70, ~1078=57...(12) HA LYS 80 - HB3 MET 383 far 0 100 0 - 6.9-9.4 HA LEU 84 - HB3 MET 383 far 0 70 0 - 7.4-8.9 HA ARG 66 - HB3 MET 383 far 0 95 0 - 8.4-9.7 HD3 PRO 112 - HB3 MET 83 far 0 86 0 - 9.9-10.5 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 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 MET 83 OK 99 100 100 99 1.9-3.2 8127/8124=78...(8) HA LEU 84 + HB2 MET 83 OK 70 71 100 99 4.0-5.2 2.9/1078=79, 3.8/3004=59...(9) HA LYS 80 - HB2 MET 383 far 0 100 0 - 7.4-10.0 HA ARG 66 - HB2 MET 383 far 0 96 0 - 7.7-9.6 HA LEU 84 - HB2 MET 383 far 0 71 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 84 OK 50 100 55 91 3.1-5.8 3117/2.5=51, 3123/812=29...(12) QD1 LEU 84 - HG LEU 384 far 0 100 0 - 8.0-12.3 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 8.1-9.9 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 384 OK 100 100 100 100 1.9-4.8 2997/2.1=91, 2939/2.5=54...(15) ?HB3 LEU 73 - HG LEU 384 poor 20 39 50 - 4.5-7.5 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.2-10.6 QD1 LEU 73 - HG LEU 84 far 0 100 0 - 8.5-10.0 Violated in 8 structures by 0.23 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 15 assignments used, quality = 0.99: * QB LEU 84 + QD1 LEU 84 OK 99 100 100 99 2.1-2.6 2.5=92, 321/2.1=36...(20) QE MET 83 + QD1 LEU 84 OK 24 93 28 93 2.5-6.4 1636=76, 1640/8316=20...(11) QD LYS 80 - QD1 LEU 84 poor 20 87 23 - 1.8-6.2 ?HB3 LEU 73 - QD1 LEU 384 poor 12 28 45 - 3.1-5.7 HG2 ARG 70 - QD1 LEU 384 far 7 92 8 - 3.1-6.1 QE MET 83 - QD1 LEU 384 far 5 93 5 - 3.6-8.1 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.1-7.3 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 6.0-10.0 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 6.7-10.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.7-11.2 HB2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.9-11.0 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 7.9-11.7 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 8.1-11.4 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 9.6-11.1 Violated in 9 structures by 0.03 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 poor 17 95 25 71 3.4-5.6 2.1/3109=15, 3126=14...(14) HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.4-9.6 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 6.7-8.8 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 6.8-11.1 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 7.1-10.9 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 7.3-7.9 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 8.0-12.3 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.4-10.5 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 + QD1 LEU 384 OK 94 98 98 99 2.3-4.5 2.9/8321=48, 2.5/2573=44...(13) HA ARG 70 - QD1 LEU 84 far 0 98 0 - 9.5-13.1 Violated in 12 structures by 0.48 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 73 + QD1 LEU 384 OK 91 100 100 91 1.8-3.3 2993/2.1=33, 2.1/3067=30...(15) ?HB3 LEU 73 - QD1 LEU 384 lone 2 39 58 8 3.1-5.7 1777/3067=8 QD1 LEU 73 - QD1 LEU 84 far 0 100 0 - 5.9-9.2 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.5-10.0 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 9.7-11.5 Violated in 4 structures by 0.12 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.82: * QG1 VAL 88 + QB LEU 84 OK 82 95 100 87 4.2-4.7 2.1/3001=59, 3.2/3138=35...(6) QD2 LEU 86 - QB LEU 84 far 17 100 18 - 4.9-6.9 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 6.9-10.3 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 9.4-12.8 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 9.9-12.0 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 9.9-11.9 Violated in 20 structures by 0.76 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 384 far 0 100 0 - 5.1-6.0 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 6.1-7.2 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 7.9-8.5 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 9.3-10.9 Violated in 20 structures by 1.69 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.70: HB2 MET 83 + QB LEU 84 OK 70 76 93 100 4.3-5.6 3004/2.5=80...(19) HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.8-7.1 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 8.7-12.6 HB2 MET 83 - QB LEU 384 far 0 76 0 - 9.5-10.7 Violated in 20 structures by 0.90 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.70: * HB VAL 88 + QB LEU 84 OK 70 71 100 99 3.8-4.3 2.1/2998=81...(9) HB2 LEU 87 - QB LEU 84 far 0 81 0 - 6.1-6.6 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 8.0-8.7 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 9.1-11.5 Violated in 5 structures by 0.02 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.96: HB2 CYS 69 + QD1 LEU 384 OK 90 97 100 93 2.9-5.0 984/8323=45, 4.6/8321=41...(8) HG2 MET 83 + QD1 LEU 84 OK 57 100 58 100 4.2-7.4 3.4/1636=72, 2.9/3004=66...(15) HG2 MET 83 - QD1 LEU 384 far 15 100 15 - 4.8-7.7 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.4-10.5 HB2 CYS 69 - QD1 LEU 84 far 0 97 0 - 9.1-13.0 HB3 PHE 50 - QD1 LEU 384 far 0 73 0 - 9.8-12.0 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 9.9-14.1 Violated in 10 structures by 0.17 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 384 far 0 89 0 - 6.5-9.5 HG2 GLU 76 - QD1 LEU 384 far 0 57 0 - 6.8-8.9 Violated in 20 structures by 3.32 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.50: HB2 MET 83 + QD1 LEU 84 OK 50 85 60 99 2.3-5.6 3.0/8316=57...(14) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.1-6.7 HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 6.1-9.3 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 8.1-12.1 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 9.7-13.8 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.7-14.0 Violated in 8 structures by 0.78 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.78: HB2 CYS 69 + QB LEU 384 OK 70 73 100 95 3.0-4.7 4.6/8249=60, 3002/2.4=51...(6) HG2 MET 83 + QB LEU 84 OK 26 87 30 100 5.8-7.2 2.9/3000=86, ~3004=60...(22) HG2 MET 83 - QB LEU 384 far 0 87 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.40: HD2 PRO 75 + QD1 LEU 384 OK 40 100 43 94 4.2-5.9 1.8/8315=58...(9) HA GLN 71 - QD1 LEU 384 far 0 68 0 - 6.2-8.5 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 6.5-8.6 HD2 PRO 75 - QD1 LEU 84 far 0 100 0 - 8.1-12.3 Violated in 20 structures by 1.42 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 75 - QD1 LEU 384 far 2 99 3 - 5.3-8.1 HA PRO 75 - QD1 LEU 84 far 0 99 0 - 6.0-9.4 Violated in 20 structures by 2.26 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 - QB LEU 384 far 0 93 0 - 6.0-6.8 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.7-6.7 Violated in 20 structures by 1.61 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: * H LEU 86 + QB LEU 84 OK 98 99 100 99 4.4-4.4 358/1087=57, 383/2.5=47...(12) HZ PHE 47 + QB LEU 384 OK 54 90 100 59 4.5-5.1 3153/3138=32...(4) HD1 TRP 72 - QB LEU 384 far 0 85 0 - 9.2-10.6 Violated in 20 structures by 0.21 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.96: * H LEU 87 + QB LEU 84 OK 96 97 100 100 4.7-4.9 3096/3117=67...(12) Violated in 20 structures by 0.46 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 85 + QB LEU 84 OK 100 100 100 100 2.4-2.7 1087=93, 355/3013=59...(12) H GLN 82 + QB LEU 84 OK 21 73 50 58 4.7-5.7 4.6/3014=29, 354/3013=22...(5) HE21 GLN 71 - QB LEU 384 far 0 97 0 - 9.0-10.3 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 1 assignment used, quality = 0.99: * H LEU 84 + QB LEU 84 OK 99 100 100 100 2.2-2.8 3.4=88, 3025/2.5=56...(18) Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.5-5.1 353/3013=82, 1074/2.5=72...(10) Violated in 9 structures by 0.15 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 4.1-4.2 3098/3117=78...(12) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.98: * H LEU 86 + HA LEU 84 OK 93 93 100 100 3.6-3.9 358/3.5=84, 383=75...(12) HZ PHE 47 + HA LEU 384 OK 65 73 100 89 5.5-6.2 3105/3131=54...(5) HD1 TRP 72 - HA LEU 84 far 0 65 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: * H LEU 87 + HA LEU 84 OK 85 85 100 100 3.4-3.5 3011/2.5=66...(12) H LEU 87 - HA LEU 384 far 0 85 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.5=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.6-7.1 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 1 assignment used, quality = 1.00: * H LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: * H VAL 88 + HA LEU 84 OK 93 93 100 100 3.9-4.1 3098/3123=70...(11) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 99 3.4-5.2 1087/2.5=83, 3024/2.1=73...(6) HE21 GLN 71 - HG LEU 384 far 0 85 0 - 9.0-11.7 Violated in 12 structures by 0.60 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 84 + HG LEU 84 OK 99 100 100 99 1.9-4.1 3025/2.1=72, 3013/2.5=68...(10) H ARG 78 - HG LEU 84 far 0 68 0 - 9.9-13.1 Violated in 12 structures by 0.26 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.64: * H LEU 86 + QD1 LEU 84 OK 53 93 58 100 4.9-6.3 382/8316=67, 358/3024=64...(10) HZ PHE 47 + QD1 LEU 384 OK 22 73 43 71 5.7-6.8 3009/2.4=29, 86/8323=26...(6) HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 7.7-9.5 H LEU 86 - QD1 LEU 384 far 0 93 0 - 8.3-11.8 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 9.2-12.9 Violated in 20 structures by 0.49 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.97: * H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.9-4.6 1087/2.5=82, 3021/2.1=70...(11) HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 6.8-10.2 H GLU 85 - QD1 LEU 384 far 0 97 0 - 9.3-12.8 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.6-11.6 Violated in 15 structures by 0.18 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-3.8 1080=100, 3013/2.5=62...(20) H LEU 84 - QD1 LEU 384 far 0 100 0 - 7.8-11.3 H ARG 78 - QD1 LEU 384 far 0 68 0 - 8.1-10.4 H ARG 78 - QD1 LEU 84 far 0 68 0 - 8.2-10.9 Violated in 8 structures by 0.14 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.72: H ARG 74 + QD1 LEU 384 OK 56 63 90 99 4.4-6.0 4.9/8312=50, 4.8/3006=46...(12) H GLN 71 + QD1 LEU 384 OK 37 93 40 99 4.6-7.4 3.5/2996=69, 277=65...(7) H ARG 74 - QD1 LEU 84 far 0 63 0 - 8.8-12.4 Violated in 18 structures by 0.49 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.30: H ARG 66 + QD1 LEU 384 OK 30 87 43 81 4.4-7.8 3.0/2431=39, ~8248=30...(6) H LEU 65 - QD1 LEU 384 far 0 60 0 - 6.6-9.8 HE ARG 44 - QD1 LEU 384 far 0 71 0 - 8.5-12.4 Violated in 18 structures by 1.83 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 poor 19 96 23 86 5.1-6.7 3029/1.8=76, 1046/2913=42 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.8-10.7 Violated in 20 structures by 1.85 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 1 out of 8 assignments used, quality = 0.23: QD1 LEU 84 + HG2 GLU 81 OK 23 96 28 88 4.4-6.6 3028/1.8=78, 1046/2912=44 QD1 LEU 84 - HG2 GLU 85 far 9 58 15 - 5.3-7.6 QD1 LEU 87 - HG2 GLU 85 far 3 58 5 - 5.7-7.0 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 6.0-8.9 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 6.2-7.7 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 9.0-10.7 Violated in 20 structures by 1.68 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.90: * QG1 VAL 88 + HG3 GLU 85 OK 90 98 98 94 3.7-5.3 3031/1.8=65, 3032/325=59...(5) QD2 LEU 86 - HG3 GLU 85 poor 19 68 28 - 3.8-8.2 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.7-11.6 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 9.4-14.2 Violated in 19 structures by 0.63 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.36 A): 1 out of 9 assignments used, quality = 0.92: * QG1 VAL 88 + HG2 GLU 85 OK 92 98 95 99 3.3-5.7 3030/1.8=85, 3032/326=67...(5) QD2 LEU 86 - HG2 GLU 85 lone 4 68 35 15 2.3-8.2 1090/1085=15 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 7.4-10.3 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 8.3-15.1 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 8.4-10.7 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 8.6-12.3 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 9.1-10.9 Violated in 1 structures by 0.07 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 99 2.9-3.1 2.1/3151=72, 3030/325=48...(9) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.90: * QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 3.9-4.6 3032/2.5=85, 3030/2.5=78...(10) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 8.1-9.3 QG1 VAL 77 - QB GLU 85 far 0 83 0 - 8.7-12.0 Violated in 5 structures by 0.01 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.83 A): 0 out of 3 assignments used, quality = 0.00: HA SER 79 - HG2 GLU 81 poor 16 52 100 31 4.3-5.9 344/5.0=23, 342/3040=10 HB2 SER 79 - HG2 GLU 81 poor 15 52 100 29 2.0-4.2 344/5.0=22, 342/3040=9 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 8.2-11.3 Violated in 2 structures by 0.03 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 6.5-10.9 HA SER 79 - HG3 GLU 85 far 0 89 0 - 8.9-12.4 Violated in 20 structures by 3.57 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 - 6.7-11.0 Violated in 20 structures by 5.57 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: * H GLU 85 + HG3 GLU 85 OK 82 83 100 99 2.0-4.4 1085/1.8=76, 2.9/325=70...(7) H GLN 82 - HG3 GLU 85 poor 14 100 38 38 4.5-7.9 3042/2.5=23, 2.9/362=14, ~220=5 H GLU 114 - HG3 GLU 85 far 0 76 0 - 6.4-9.9 Violated in 1 structures by 0.03 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 - 7.9-10.2 Violated in 20 structures by 4.28 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 2.7-4.1 1085=75, 2.9/326=61...(6) H GLN 82 + HG2 GLU 81 OK 56 60 100 94 2.3-4.4 2914/1.8=55, 1062/3.0=54...(8) H GLN 82 - HG2 GLU 85 far 0 97 0 - 6.0-8.1 H GLU 85 - HG2 GLU 81 far 0 58 0 - 6.2-7.8 Violated in 1 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - QB GLU 85 far 0 99 0 - 7.1-8.3 Violated in 20 structures by 3.29 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.78: * H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.5 3.5=100 H GLN 82 + QB GLU 85 OK 38 100 63 60 4.5-5.9 ~385=22, ~1086=18...(7) H GLU 114 - QB GLU 85 far 0 90 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.28: H GLU 113 + QB GLU 85 OK 28 100 100 28 4.4-5.2 3812/3784=10, 4.3/1041=9...(4) H GLY 110 - QB GLU 85 far 0 99 0 - 9.2-10.4 Violated in 8 structures by 0.10 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.83: * H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.7 2.9=100 H GLN 82 - HA GLU 85 far 0 100 0 - 7.0-8.0 H GLU 114 - HA GLU 85 far 0 76 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + HA GLU 85 OK 100 100 100 100 3.3-3.4 372=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): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 LEU 89 + HA LEU 86 OK 91 100 100 91 4.0-4.7 1886=52, 1.8/1888=49...(5) HB3 LEU 62 - HA LEU 386 far 0 87 0 - 9.8-10.9 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.78: * QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.2-3.2 3.2=100 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.1-7.6 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 8.3-12.9 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.3-12.0 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.1-13.2 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 10 assignments used, quality = 0.00: ?HB3 LEU 73 - QD2 LEU 86 far 7 96 8 - 3.6-7.0 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.6-8.3 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 4.7-7.9 QD1 LEU 87 - QD2 LEU 86 far 0 99 0 - 5.0-6.6 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 5.3-8.1 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 5.5-9.7 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.5-10.0 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 9.0-11.1 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.8-12.1 Violated in 20 structures by 2.06 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 14 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 far 9 54 18 - 2.3-4.8 HG LEU 87 - QD2 LEU 86 far 0 100 0 - 4.9-6.2 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.0-7.5 HG2 ARG 123 - QD2 LEU 122 far 0 72 0 - 5.4-7.9 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 5.5-8.9 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.8-8.7 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 5.9-8.6 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 6.1-6.6 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 6.4-10.0 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 6.7-12.1 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 6.9-9.2 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 8.5-10.2 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 9.6-12.3 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 7 assignments used, quality = 1.00: * HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 ?HB3 LEU 73 - QD2 LEU 86 poor 19 84 23 - 3.6-7.0 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.2-7.2 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 8.3-12.9 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 9.2-11.9 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 0 out of 9 assignments used, quality = 0.00: HB2 PRO 126 - QD2 LEU 122 far 13 76 18 - 3.6-11.9 QG GLU 125 - QD2 LEU 122 far 8 78 10 - 4.1-10.3 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 5.4-10.0 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.6-7.4 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 6.0-7.4 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 6.3-9.6 HB2 LEU 87 - QD2 LEU 86 far 0 78 0 - 6.3-7.3 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 7.1-7.6 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 9.6-12.2 Violated in 19 structures by 0.98 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.2-3.2 3.2=100 ?HB3 LEU 73 - QD1 LEU 86 lone 6 84 60 12 2.9-7.3 1781/3068=10, 1357/1355=2 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.0-7.4 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 8.9-12.8 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 9.5-11.8 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 4.9-6.1 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 5.0-7.2 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 5.4-9.9 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 5.7-10.0 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 6.1-11.3 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 6.2-9.3 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.5-8.7 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.5-10.2 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 9.2-12.6 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 15 assignments used, quality = 0.98: * HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-3.2 3.2=75, 342/2.1=44...(17) ?HB3 LEU 73 - QD1 LEU 86 poor 14 26 55 - 2.9-7.3 QE MET 83 - QD1 LEU 86 far 12 100 13 - 4.2-7.1 HG2 ARG 78 - QD1 LEU 86 far 2 100 3 - 4.1-8.3 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.6-6.8 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 5.7-10.0 QE MET 83 - QD1 LEU 386 far 0 100 0 - 5.8-11.5 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 6.2-9.3 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 7.2-10.4 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.5-10.2 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.6-12.4 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 8.8-12.5 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 8.9-11.8 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 9.4-12.5 Violated in 4 structures by 0.06 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.70: * HG3 MET 83 + QD1 LEU 86 OK 70 99 78 91 2.5-6.8 3.9/3062=56...(7) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 6.4-9.8 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 7.6-9.5 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 8.6-13.0 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 9.6-11.8 Violated in 10 structures by 0.79 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 89 - QD1 LEU 86 poor 14 99 35 42 5.2-7.6 1888/4.0=41 HG3 GLU 85 - QD1 LEU 86 far 12 100 13 - 3.5-7.6 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 5.7-7.8 HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 8.1-11.7 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.0-13.4 Violated in 20 structures by 1.29 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.89: HD3 ARG 44 + QD1 LEU 86 OK 69 97 93 77 3.0-6.4 186/3081=52...(3) * HG2 MET 83 + QD1 LEU 86 OK 66 73 93 98 2.2-7.0 1.8/3056=88, 3.9/3062=67...(6) HB2 CYS 69 - QD1 LEU 86 far 2 87 3 - 5.8-8.8 HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 8.2-12.1 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 8.8-10.3 Violated in 4 structures by 0.08 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.52: QB PRO 40 + QD1 LEU 86 OK 33 90 85 43 4.0-6.0 1567/225=35, 251/1355=12 HD3 ARG 78 + QD1 LEU 86 OK 28 83 35 95 3.3-7.9 1.8/3060=76, 2801=60...(6) HB3 TRP 72 - QD1 LEU 86 far 10 97 10 - 5.2-7.4 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 5.9-8.1 Violated in 16 structures by 0.61 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.27: HD2 ARG 78 + QD1 LEU 86 OK 27 68 45 87 2.6-6.9 1.8/2801=63, 2809=46...(6) HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 5.6-12.1 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.4-9.1 HE2 LYS 80 - QD1 LEU 386 far 0 99 0 - 7.5-14.2 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 9.5-11.4 Violated in 18 structures by 1.71 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.76: HA LEU 73 + QD1 LEU 86 OK 76 100 83 93 2.0-5.7 2650=69, 1783/3068=61...(6) HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 8.2-12.4 HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 9.4-14.5 HA LEU 73 - QD1 LEU 386 far 0 100 0 - 9.9-12.6 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 9.9-11.7 Violated in 8 structures by 0.59 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.87: * HA MET 83 + QD1 LEU 86 OK 87 90 100 96 1.9-4.6 2975/2.1=53...(8) HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 7.2-9.4 HA MET 83 - QD1 LEU 386 far 0 90 0 - 9.3-12.8 HD2 PRO 109 - QD1 LEU 86 far 0 89 0 - 9.5-12.6 Violated in 7 structures by 0.23 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 12 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 - 6.1-7.2 QE MET 83 - HB3 LEU 86 far 0 100 0 - 6.8-8.2 QE MET 83 - HB3 LEU 386 far 0 100 0 - 7.0-12.8 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.9-11.8 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 8.8-12.7 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.0-11.7 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 9.3-10.9 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 9.7-12.6 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 9.8-12.8 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 9 assignments used, quality = 0.95: * HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 poor 19 97 20 - 3.7-5.2 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 6.6-9.5 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 6.8-7.1 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 7.4-9.5 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 8.5-13.1 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 8.8-12.7 HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 9.8-12.8 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.82: QD2 LEU 73 + HB3 LEU 86 OK 82 83 100 99 3.3-4.8 3068/3.2=61, ~1912=49...(12) QD2 LEU 73 - HB3 LEU 386 far 0 83 0 - 6.4-7.8 Violated in 13 structures by 0.22 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 3.0-4.7 3068/2.1=97, 3065/3.0=55...(14) QD2 LEU 73 - HG LEU 386 far 0 100 0 - 7.4-8.5 Violated in 13 structures by 0.15 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + QD1 LEU 384 OK 87 100 88 100 2.4-5.1 2.1/8312=82, 2938/2.4=47...(20) QD2 LEU 73 + QD1 LEU 84 OK 32 100 35 92 4.2-7.3 2937/1636=43...(14) Violated in 10 structures by 0.46 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 73 + QD1 LEU 86 OK 71 100 75 95 1.9-5.2 1783/3061=33...(14) QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 5.9-8.0 Violated in 8 structures by 0.64 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.73: * HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 6.2-6.9 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.9-3.6 4.0=100 HD1 TRP 72 - HB3 LEU 86 poor 20 90 23 98 4.8-7.6 225/3.2=52, 224/3.2=50...(10) HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 8.1-9.3 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.99: HH2 TRP 72 + HB3 LEU 86 OK 97 97 100 100 3.8-5.9 2.5/191=88, 207/3065=59...(17) HZ2 TRP 72 + HB3 LEU 86 OK 78 78 100 100 2.1-4.2 191=78, 2.8/1357=60...(15) QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.3-9.7 HH2 TRP 72 - HB3 LEU 386 far 0 97 0 - 7.6-9.3 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 8.1-9.2 HZ2 TRP 72 - HB3 LEU 386 far 0 78 0 - 9.1-11.2 Violated in 0 structures by 0.00 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 2.0-2.5 4.0=98, 1096/1.8=80...(18) HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 5.7-7.6 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.98: HZ2 TRP 72 + HB2 LEU 86 OK 93 93 100 100 2.7-5.3 191/1.8=91, 194/3.2=74...(18) HH2 TRP 72 + HB2 LEU 86 OK 74 85 88 100 4.6-7.2 ~191=68, ~194=48...(18) HH2 TRP 72 - HB2 LEU 386 far 0 85 0 - 7.5-9.3 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.0-9.2 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 8.2-10.8 HZ2 TRP 72 - HB2 LEU 386 far 0 93 0 - 9.4-11.1 Violated in 1 structures by 0.01 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-4.6 1098/2.1=64, 1099/2.1=62...(13) HD1 TRP 72 + HG LEU 86 OK 21 90 25 95 3.5-6.9 225/2.1=51, 224/2.1=48...(10) HZ PHE 47 - HG LEU 386 far 0 95 0 - 9.1-10.7 HZ PHE 47 - HG LEU 86 far 0 95 0 - 9.8-13.4 Violated in 8 structures by 0.17 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HG LEU 86 OK 100 100 100 100 4.0-4.9 1105/2.1=82, 3084/3.0=68...(8) H LEU 87 - HG LEU 386 far 0 100 0 - 9.9-12.3 Violated in 6 structures by 0.10 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-4.1 1098=98, 3.0/827=69...(13) HD1 TRP 72 + QD2 LEU 86 OK 88 90 100 97 3.2-4.5 224=58, 225/2.1=54...(10) HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 8.1-9.3 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 8.4-11.3 H LEU 86 - QD2 LEU 386 far 0 100 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.96: HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 1.9-4.4 193=85, 194/2.1=66...(15) HH2 TRP 72 + QD2 LEU 86 OK 46 85 55 99 3.4-6.5 2.5/193=64, ~194=41...(13) H ARG 103 - QD2 LEU 122 far 7 54 13 - 5.1-6.0 ! H ILE 100 - QD2 LEU 122 far 0 63 0 - 6.2-6.8 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 6.8-9.3 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 8.2-9.3 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 8.2-9.9 HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 9.2-11.5 Violated in 6 structures by 0.07 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 LEU 73 - QD2 LEU 86 poor 19 97 20 - 4.4-7.2 H ARG 124 - QD2 LEU 122 far 0 78 0 - 5.1-5.7 H ARG 78 - QD2 LEU 86 far 0 73 0 - 6.5-8.9 H ARG 108 - QD2 LEU 122 far 0 68 0 - 8.8-9.9 Violated in 20 structures by 1.39 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.4-3.7 1099=97, 1098/2.1=72...(15) HD1 TRP 72 + QD1 LEU 86 OK 90 90 100 99 2.9-4.5 225=75, 224/2.1=55...(12) HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.5-9.3 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 8.6-11.2 H LEU 86 - QD1 LEU 386 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.98: * HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 2.0-4.4 193/2.1=83, 198/3068=74...(18) H TRP 72 - QD1 LEU 86 far 10 97 10 - 5.8-8.4 QE PHE 47 - QD1 LEU 86 far 0 95 0 - 7.0-9.3 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 8.6-9.1 HZ2 TRP 72 - QD1 LEU 386 far 0 98 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.9-4.6 1105/2.1=92, 3076/2.1=84...(7) H LEU 87 - QD1 LEU 386 far 0 100 0 - 8.2-11.2 H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.3-11.4 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 2 assignments used, quality = 1.00: * H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-3.4 4.6=93, 3084/1.8=84...(9) H LEU 87 - HB3 LEU 386 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.2-3.4 4.6=77, 3083/1.8=70...(11) H LEU 87 - HB2 LEU 386 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.81: * H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 2.9=100 HZ2 TRP 72 + HA LEU 86 OK 38 98 40 96 4.3-6.1 191/3.0=46, 193/827=43...(12) H ILE 100 - HA ARG 103 far 0 67 0 - 7.1-7.4 QE PHE 47 - HA LEU 386 far 0 95 0 - 8.6-8.9 QE PHE 47 - HA LEU 86 far 0 95 0 - 9.6-11.8 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 3 assignments used, quality = 1.00: * H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.8 3.0=100 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 6.6-8.1 HZ PHE 47 - HA LEU 386 far 0 95 0 - 8.3-8.6 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 poor 15 73 20 - 5.7-6.1 Violated in 20 structures by 1.59 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.92: * H LEU 89 + HA LEU 86 OK 92 97 100 95 4.2-4.3 366/3.6=53, 1131/1886=53...(6) H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.0 H GLY 127 - HA ARG 103 far 0 34 0 - 8.0-19.3 H SER 79 - HA LEU 86 far 0 78 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: HE3 TRP 72 + QD2 LEU 387 OK 98 99 100 99 4.1-4.5 2.5/215=60, 209/2.1=59...(10) HZ3 TRP 72 + QD2 LEU 387 OK 78 78 100 100 1.9-2.6 2.4/204=75, 215=69...(13) HZ3 TRP 72 - QD2 LEU 87 far 0 78 0 - 5.9-8.0 HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 5 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 387 OK 100 100 100 100 1.9-2.3 204=100, 205/2.1=51...(10) QE PHE 47 + QD2 LEU 387 OK 52 65 100 79 2.0-4.2 ~296=30, ~8274=25...(12) HH2 TRP 72 - QD2 LEU 87 far 15 100 15 - 4.1-6.5 QE PHE 47 - QD2 LEU 87 far 0 65 0 - 6.9-8.8 H GLU 67 - QD2 LEU 387 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 2 assignments used, quality = 0.97: * H LEU 87 + QD2 LEU 87 OK 97 97 100 100 3.3-3.4 1106=90, 2.9/847=63...(16) H LEU 87 - QD2 LEU 387 far 10 97 10 - 4.9-6.3 Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 0 out of 2 assignments used, quality = 0.00: H GLU 90 - QD2 LEU 87 far 7 100 8 - 4.1-6.7 H GLU 90 - QD2 LEU 387 far 0 100 0 - 7.7-9.4 Violated in 20 structures by 1.51 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: * H VAL 88 + QD2 LEU 87 OK 97 97 100 100 2.9-4.2 3.5/847=74, 3098/2.1=69...(12) H VAL 88 - QD2 LEU 387 far 0 97 0 - 6.5-8.0 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 7 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 387 OK 97 97 100 100 2.8-3.5 205=97, 204/2.1=92...(13) QE PHE 47 + QD1 LEU 387 OK 84 85 100 99 2.1-2.4 2.2/8274=69, ~296=53...(20) HZ2 TRP 72 + QD1 LEU 387 OK 76 76 100 100 4.9-5.5 2.5/205=78, 192/2.1=64...(10) HH2 TRP 72 - QD1 LEU 87 far 2 97 3 - 5.3-8.3 HZ2 TRP 72 - QD1 LEU 87 far 2 76 3 - 4.8-8.0 H GLU 67 - QD1 LEU 387 far 0 100 0 - 7.2-8.0 QE PHE 47 - QD1 LEU 87 far 0 85 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.7-3.3 1104=76, 1106/2.1=73...(16) H LEU 87 - QD1 LEU 387 far 0 100 0 - 7.1-8.6 H ARG 46 - QD1 LEU 387 far 0 60 0 - 9.3-9.7 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 4.2-5.7 2.9/3123=87, 3.4/3117=85...(12) H CYS 49 - QD1 LEU 387 far 0 100 0 - 8.2-8.7 H LEU 84 - QD1 LEU 387 far 0 89 0 - 8.9-10.8 Violated in 20 structures by 0.84 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: * H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.9-2.4 1123=81, 3093/2.1=79...(16) H VAL 88 - QD1 LEU 387 far 0 97 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.99: H LEU 86 + HG LEU 87 OK 92 100 93 100 4.0-4.2 1097/2.1=68, 359/3100=67...(12) HZ PHE 47 + HG LEU 387 OK 91 92 100 99 4.5-5.2 296=91, 3105/3.0=53...(12) HD1 TRP 72 - HG LEU 387 far 0 87 0 - 8.2-10.8 H LEU 86 - HG LEU 387 far 0 100 0 - 8.7-11.4 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HG LEU 87 OK 100 100 100 100 1.9-2.0 1106/2.1=72, 3096/2.1=69...(17) H LEU 87 - HG LEU 387 far 0 100 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.01 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 2 assignments used, quality = 0.97: * H VAL 88 + HG LEU 87 OK 97 97 100 100 2.5-2.7 3093/2.1=88, 3098/2.1=85...(15) H VAL 88 - HG LEU 387 far 0 97 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 87 OK 99 100 100 99 5.0-5.5 359/4.1=77, 1097/3.2=71...(5) HZ PHE 47 + HB3 LEU 387 OK 75 92 83 99 5.6-6.6 3105/1.8=82, 296/3.0=79...(7) HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.4-10.9 H LEU 86 - HB3 LEU 387 far 0 100 0 - 8.6-10.4 HZ PHE 47 - HB3 LEU 87 far 0 92 0 - 8.9-11.0 Violated in 18 structures by 0.18 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.8-4.1 4.7=89, 3107/1.8=81...(8) H VAL 88 - HB3 LEU 387 far 0 100 0 - 8.0-9.8 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 5 assignments used, quality = 0.73: HZ PHE 47 + HB2 LEU 387 OK 73 78 98 96 4.3-5.5 296/3.0=64, 321/4.6=40...(8) H LEU 86 - HB2 LEU 87 far 0 96 0 - 6.4-6.5 H LEU 86 - HB2 LEU 387 far 0 96 0 - 9.1-11.1 HZ PHE 47 - HB2 LEU 87 far 0 78 0 - 9.1-12.2 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 9.7-12.5 Violated in 16 structures by 0.43 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.96: * H LEU 87 + HB2 LEU 87 OK 96 97 100 100 3.6-3.6 4.1=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 88 + HB2 LEU 87 OK 100 100 100 100 3.9-3.9 1119/1.8=89, 4.7=81...(8) H VAL 88 - HB2 LEU 387 far 0 100 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.3-2.7 4.1=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-1.9 2.1=100 QD1 LEU 84 + QD2 LEU 87 OK 46 100 53 88 2.6-5.0 2997/3110=35...(15) QD1 LEU 87 - QD2 LEU 387 far 0 100 0 - 4.4-6.4 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 5.1-8.4 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 6.2-8.5 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.3-8.4 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 7.8-10.7 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 11 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 84 + QD2 LEU 87 OK 36 92 43 91 3.5-5.9 2.5/3114=36...(12) HG LEU 87 - QD2 LEU 387 far 2 100 3 - 3.7-6.2 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 5.0-7.3 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 5.8-6.7 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 5.8-8.1 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 6.6-7.8 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 7.2-9.5 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 9.2-10.3 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 9.5-12.0 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 9.7-11.1 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 4 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-2.6 3.2=100 HB2 LEU 87 - QD2 LEU 387 poor 9 100 35 26 3.5-6.4 354=10, 3.0/3127=6...(6) HB VAL 88 - QD2 LEU 87 far 7 100 8 - 4.2-5.9 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 2 out of 17 assignments used, quality = 0.97: QB LEU 84 + QD2 LEU 87 OK 94 100 95 99 3.8-4.4 3117/2.1=62, 2.5/3124=37...(22) HB2 LEU 86 + QD2 LEU 87 OK 48 98 73 67 4.3-5.4 3084/1106=27...(6) HB2 LEU 86 - QD2 LEU 387 far 2 98 3 - 4.5-6.7 QE MET 83 - QD2 LEU 387 far 2 87 3 - 4.5-8.0 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.8-7.8 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 5.0-9.0 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 5.8-8.1 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 6.8-10.4 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.9-9.5 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 7.0-8.3 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 7.1-9.4 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 8.1-13.1 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.8-12.5 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 9.4-11.5 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 9.5-12.0 Violated in 20 structures by 0.73 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-1.9 2.1=100 QD2 LEU 87 - QD1 LEU 387 far 2 100 3 - 4.4-6.4 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 1 out of 15 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 87 OK 100 100 100 100 2.7-3.4 2.5/3123=51, 322=50...(25) HB2 LEU 86 - QD1 LEU 87 far 7 98 8 - 3.4-5.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.2-10.0 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 6.3-6.8 QE MET 83 - QD1 LEU 87 far 0 87 0 - 6.4-8.6 QE MET 83 - QD1 LEU 387 far 0 87 0 - 6.5-9.6 HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 6.6-8.7 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.1-8.0 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 7.3-9.0 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 8.6-10.5 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 8.9-11.7 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 8.9-9.8 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 9.9-14.4 Violated in 20 structures by 0.19 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.10 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 + QD1 LEU 87 OK 49 92 58 93 3.1-5.8 2993/3115=34, 2992=31...(13) HG LEU 86 - QD1 LEU 87 far 0 100 0 - 4.9-7.3 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.6-6.2 HG LEU 87 - QD1 LEU 387 far 0 100 0 - 6.2-8.7 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 6.3-6.8 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 6.5-9.4 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 8.5-11.9 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-2.1 3.2=100 HB VAL 88 + QD1 LEU 87 OK 81 97 100 83 3.2-3.7 3001/3117=34...(8) HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 84 + QD1 LEU 87 OK 100 100 100 100 2.0-3.5 2.5/3117=65, 318=50...(16) HA LEU 62 - QD1 LEU 387 far 0 81 0 - 7.2-7.9 HA LEU 84 - QD1 LEU 387 far 0 100 0 - 7.6-9.6 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 8.9-9.3 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 9.2-9.5 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.9-10.1 Violated in 2 structures by 0.01 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 2.7-3.1 3123/2.1=86, 3128/2.1=60...(18) HA LEU 84 - QD2 LEU 387 far 0 100 0 - 5.7-7.1 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 8.3-11.6 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 8.3-10.3 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 8.4-10.3 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 9.4-12.3 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 387 OK 99 99 100 100 3.1-4.1 8278=99, 8277/2.1=99...(22) QD1 LEU 73 - HG LEU 87 far 0 99 0 - 6.5-8.2 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.7-10.2 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 + HG LEU 87 OK 51 100 53 97 3.4-5.6 2997/8278=46, ~3117=28...(19) QD1 LEU 87 - HG LEU 387 far 0 100 0 - 6.2-8.7 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 6.8-11.1 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.0-8.4 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 7.9-9.3 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 5 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - HG LEU 387 poor 12 100 38 33 3.7-6.2 8224=9, 354/3.0=7...(7) HG LEU 65 - HG LEU 387 far 0 63 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 87 OK 100 100 100 100 2.4-2.7 3123/2.1=93, 3124/2.1=82...(19) HA LEU 84 - HG LEU 387 far 0 100 0 - 7.4-10.1 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.8-9.2 HA LEU 62 - HG LEU 387 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.49 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 7.6-9.0 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 8.9-13.3 Violated in 20 structures by 3.91 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 387 OK 100 100 100 100 4.7-5.4 8277/3.2=93, 8278/3.0=89...(17) QD1 LEU 73 - HB2 LEU 87 far 2 100 3 - 6.3-8.6 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 8.3-10.9 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 9.8-11.2 Violated in 5 structures by 0.04 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 5.4-5.6 3123/3.2=68, 3128/3.0=59...(11) HA LEU 84 - HB2 LEU 387 far 0 97 0 - 7.9-10.4 HA ARG 66 - HB2 LEU 387 far 0 65 0 - 8.5-9.4 Violated in 20 structures by 1.07 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 387 OK 100 100 100 100 3.0-4.5 8184=99, 2.1/8278=94...(19) QD2 LEU 73 + HG LEU 87 OK 70 100 95 73 4.8-5.9 1102/3100=28...(7) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.6-7.4 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 7.3-14.9 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.7-14.6 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.7-8.5 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 5.4-6.9 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 7.5-10.3 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.78: * QB LEU 84 + HA VAL 88 OK 78 81 100 97 4.9-5.2 2998/3.2=58, 3001/3.0=54...(10) HG LEU 89 - HA VAL 88 far 0 100 0 - 6.8-7.8 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.0-7.9 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 8.6-9.5 QD LYS 80 - HA VAL 88 far 0 99 0 - 9.6-13.8 Violated in 20 structures by 0.67 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.63: * HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 5.1-5.3 ~3794=50, 3796/3.2=47...(17) QB ARG 66 - HA VAL 388 far 0 85 0 - 6.4-7.3 QB ALA 61 - HA VAL 388 far 0 95 0 - 7.6-8.7 Violated in 20 structures by 0.50 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + HA VAL 388 OK 95 97 100 99 3.3-4.2 291/88=66, 319/95=66...(7) HG2 ARG 44 - HA VAL 388 far 0 89 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 73 + HA VAL 388 OK 85 90 100 94 5.2-6.2 1124/3.0=62, 1103/376=52...(5) QD2 LEU 62 + HA VAL 388 OK 58 97 60 100 4.7-7.2 2262/3.2=90, ~8300=61...(10) Violated in 18 structures by 0.26 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 far 0 100 0 - 4.8-5.0 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 6.2-6.3 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 8.8-12.9 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.53 A): 1 out of 8 assignments used, quality = 0.22: QG ARG 66 + QG2 VAL 388 OK 22 99 23 100 4.3-5.4 2.1/2425=61, 2411=58...(12) QG ARG 48 - QG2 VAL 388 far 0 85 0 - 6.1-6.9 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.0-7.3 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 7.1-10.1 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 7.5-8.0 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 9.0-9.9 Violated in 20 structures by 1.63 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 3 out of 6 assignments used, quality = 0.98: QB ARG 66 + QG2 VAL 388 OK 94 95 100 99 3.2-4.0 3147/2.1=61, 2.5/8234=60...(12) HG3 PRO 112 + QG2 VAL 88 OK 63 68 100 93 4.2-4.6 3777/2.1=36, 3778=28...(11) HG LEU 84 + QG2 VAL 88 OK 25 60 73 57 3.6-4.9 ~2998=25, ~3001=23...(4) HG2 GLN 91 - QG2 VAL 88 far 5 97 5 - 4.4-6.2 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 7.4-9.6 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.9-10.2 Violated in 15 structures by 0.15 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 11 assignments used, quality = 0.87: HB2 LEU 65 + QG1 VAL 388 OK 71 78 100 90 2.9-3.6 1.8/2364=46, 3.2/8282=40...(9) QB GLU 76 + QG1 VAL 77 OK 54 77 75 94 2.7-6.0 2.5/2779=32, 4.0/2763=31...(12) QG PRO 75 - QG1 VAL 77 far 0 86 0 - 5.3-7.2 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.0-8.6 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 6.1-9.0 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 7.3-8.1 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.8-10.2 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.2-8.5 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.5-11.6 HB2 GLU 53 - QG1 VAL 388 far 0 100 0 - 9.7-12.9 QG PRO 75 - QG1 VAL 377 far 0 86 0 - 9.7-11.9 Violated in 4 structures by 0.04 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.97: QB ARG 66 + QG1 VAL 388 OK 97 100 98 100 3.8-4.7 2426=57, 2425/2.1=50...(16) HG2 GLN 91 - QG1 VAL 88 far 13 87 15 - 3.7-5.9 HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 7.5-12.0 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.5-7.9 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.1-11.9 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 9.3-9.5 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 9.7-11.5 Violated in 20 structures by 1.08 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.87: QD1 LEU 73 + QG2 VAL 388 OK 71 99 100 72 3.6-4.4 1124/1121=33...(5) QD2 LEU 62 + QG2 VAL 388 OK 55 100 55 100 3.6-5.7 8196/2.1=85, ~8300=46...(12) QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 8.6-9.7 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 9.8-10.5 Violated in 18 structures by 0.20 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 5.5-5.8 Violated in 20 structures by 2.09 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.93: HB2 PHE 92 + QG2 VAL 88 OK 77 100 100 77 5.2-5.4 1158/1160=41, 473/4.2=34...(4) HA CYS 69 + QG2 VAL 388 OK 69 92 75 99 5.0-5.6 3.0/8235=66, 3.0/8232=64...(10) HD2 ARG 66 - QG2 VAL 388 far 7 96 8 - 5.3-6.6 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 6.8-11.7 Violated in 20 structures by 0.72 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.96: * HA GLU 85 + QG2 VAL 88 OK 96 100 100 96 2.2-3.0 3032/2.1=66...(6) HA ALA 63 - QG2 VAL 388 far 0 63 0 - 6.3-7.1 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 7.0-7.5 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 9.7-10.1 HA TYR 52 - QG2 VAL 388 far 0 63 0 - 9.7-10.3 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 4 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 4 89 68 7 2.8-7.2 ~582=7 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.6-13.5 H ARG 70 - HB VAL 388 far 0 96 0 - 8.3-9.1 H ALA 115 - HB VAL 88 far 0 100 0 - 9.2-9.6 Violated in 20 structures by 1.02 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 388 OK 96 96 100 100 1.8-2.0 88=91, 2.2/95=67...(12) H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-6.4 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 7 assignments used, quality = 1.00: QE PHE 47 + HA VAL 388 OK 100 100 100 100 3.2-3.4 95=96, 2.2/88=85...(15) HH2 TRP 72 - HA VAL 388 far 0 63 0 - 5.9-7.3 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 8.2-10.7 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 8.3-9.7 H GLU 67 - HA VAL 388 far 0 87 0 - 8.4-9.1 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 8.9-11.4 H TRP 72 - HA VAL 388 far 0 73 0 - 10.0-10.6 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 = 0.99: * H GLN 91 + HA VAL 88 OK 99 99 100 100 3.3-3.4 1160/3.2=78, 1159/3.2=78...(6) Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 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 388 far 0 99 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.92: * H VAL 88 + HA VAL 88 OK 92 92 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.90: * H PHE 92 + HA VAL 88 OK 90 92 100 98 3.9-4.1 413/3155=63, 1165/3.0=60...(5) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.80: * H LEU 89 + HB VAL 88 OK 80 81 100 100 2.9-2.9 4.4=100 H LEU 68 - HB VAL 388 far 0 90 0 - 8.7-9.2 H ALA 116 - HB VAL 88 far 0 76 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.92: * H VAL 88 + HB VAL 88 OK 92 92 100 100 2.2-2.4 4.0=93, 3161/2.1=82...(12) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: * H VAL 88 + QG2 VAL 88 OK 92 92 100 100 2.3-2.7 1121=92, 2.9/676=55...(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 388 OK 97 97 100 100 3.4-4.2 944=97, 3.0/8234=80...(13) Violated in 7 structures by 0.05 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.78: * H LEU 89 + QG2 VAL 88 OK 60 60 100 100 4.1-4.2 4.2=100 H LEU 68 + QG2 VAL 388 OK 46 73 83 76 5.3-5.8 4.4/8235=50...(5) H SER 79 - QG2 VAL 88 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 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 81 100 100 2.9-3.3 4.2=82, 3159/2.1=59...(14) H SER 79 - QG1 VAL 77 far 17 95 18 - 5.1-7.4 H LEU 68 - QG1 VAL 388 far 0 90 0 - 6.5-6.8 H ALA 116 - QG1 VAL 88 far 0 76 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.76: * H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.6-3.7 1122=76, 3161/2.1=76...(13) Violated in 4 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 = 0.89: * HB2 PHE 92 + HA LEU 89 OK 89 100 100 89 3.6-3.8 3185/365=50, 2.7/3192=45...(5) HD2 ARG 66 - HA GLN 382 far 0 67 0 - 6.5-8.5 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 84 -?HB3 LEU 373 poor 15 51 88 33 3.1-5.7 3067/1781=33 QD1 LEU 87 -?HB3 LEU 373 far 1 51 3 - 4.9-6.5 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.7-6.0 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 7.4-9.7 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 8.8-10.1 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 12 assignments used, quality = 0.96: * HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.4-2.6 3.0=100 QD LYS 80 -?HB3 LEU 373 poor 13 51 25 - 2.8-7.3 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.2-6.9 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 6.9-7.5 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 7.9-8.5 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 5 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 far 0 96 0 - 5.6-9.2 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 9.4-10.1 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 4 assignments used, quality = 1.00: * HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 6.3-6.8 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 8.0-9.1 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 8.6-9.2 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 2.4-2.6 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 7.5-8.2 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.1-8.0 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.8-10.7 QD2 LEU 45 - HG LEU 89 far 0 96 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.96: * HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 6.1-10.6 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 7.2-9.8 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.76: QD2 LEU 62 + HA LEU 389 OK 76 100 100 76 3.9-5.8 1133/3.0=56...(4) QD1 LEU 73 - HA GLN 382 far 0 77 0 - 7.4-8.9 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 7.6-10.2 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 9.0-10.0 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 9.8-11.0 Violated in 19 structures by 0.57 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 2.0-3.2 3.2=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 6.5-7.8 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 7.6-10.1 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 8.4-9.3 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 11 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.1-2.4 3.1=93, 3.0/749=37...(15) HG3 PRO 109 + QD1 LEU 89 OK 24 96 95 26 2.9-4.6 1262/3194=10...(5) HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.6-8.0 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.0-8.0 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 7.3-8.4 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 8.4-10.6 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 8.5-9.0 HB2 ARG 108 - QD1 LEU 45 far 0 33 0 - 8.9-15.2 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 9.1-12.7 HB3 ARG 108 - QD1 LEU 45 far 0 33 0 - 9.1-14.2 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 2.1-3.1 3.2=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 5.7-9.8 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.1-7.8 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.2-8.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.7-8.2 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.3-10.1 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 7.5-10.5 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 + HG LEU 89 OK 53 81 100 65 2.9-4.4 3266=22, 2.1/3270=20...(9) Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.67 A): 1 out of 9 assignments used, quality = 0.96: * HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.3-2.6 3.2=100 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 5.5-10.0 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.8-8.8 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 6.2-6.9 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.7-8.2 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.2-10.8 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.6-9.5 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 8.9-12.3 HG2 PRO 40 - QD2 LEU 89 far 0 97 0 - 9.4-14.3 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 11 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 2.6-3.2 3.1=77, 1.8/1942=38...(13) HG3 PRO 109 + QD2 LEU 89 OK 29 96 85 36 2.9-4.6 1682/1680=11...(5) HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.4-8.4 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.5-8.4 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.6-8.4 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 8.0-10.7 HB2 ARG 108 - QD2 LEU 45 far 0 62 0 - 8.1-14.2 HB3 ARG 108 - QD2 LEU 45 far 0 62 0 - 8.3-13.2 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 8.4-8.8 HG LEU 89 - QD2 LEU 45 far 0 98 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.95: * HB3 LEU 89 + QD2 LEU 89 OK 95 100 100 95 2.1-3.2 3.2=82, 3.0/365=43...(7) HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 5.6-8.2 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 7.1-9.9 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 7.9-10.0 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.3-12.8 Violated in 14 structures by 0.12 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.66: * HB2 PHE 92 + QD2 LEU 89 OK 66 100 68 98 4.2-7.0 2.7/3200=66, 3168/365=61...(9) HB2 CYS 49 - QD2 LEU 45 lone 0 83 78 0 3.9-5.8 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 8.7-9.3 Violated in 18 structures by 0.89 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.88: * H GLU 90 + HG LEU 89 OK 85 85 100 100 2.6-4.6 1145=83, 1144/3.0=78...(9) H GLY 94 + HG LEU 89 OK 21 98 28 78 5.8-8.3 430/1167=53, 1180/2.1=27...(4) H ALA 117 - HG LEU 89 far 0 99 0 - 8.9-10.6 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 4.2-4.6 5.3=93, 1131/3.0=92...(10) H ALA 116 - HG LEU 89 far 0 100 0 - 7.0-8.5 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 2 assignments used, quality = 0.99: * H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.2-2.5 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.5-2.8 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.94: * H GLN 82 + HA GLN 82 OK 76 76 100 100 2.9-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 75 75 100 99 3.1-3.5 385=95, 1086/2.5=67...(8) H GLU 85 - HA LEU 89 far 0 96 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.7-6.9 H LEU 89 - HA GLN 82 far 0 83 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.97: * QD PHE 92 + HA LEU 89 OK 97 98 100 99 3.5-3.8 2.7/3168=87, 3200/365=54...(8) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.7-8.0 H LEU 96 - HA LEU 89 far 0 68 0 - 8.3-8.7 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 8.4-11.4 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 99 2.1-4.2 3737=88, 2.9/3194=55...(7) Violated in 14 structures by 0.08 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: * H SER 111 + QD1 LEU 89 OK 99 100 100 99 2.4-4.3 2.9/3193=67, 3199/2.1=66...(10) H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.8-8.5 Violated in 2 structures by 0.01 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.80: * H LEU 45 + QD1 LEU 45 OK 59 59 100 100 3.5-4.0 4.7=93, 1949/2.1=91...(12) H LEU 93 + QD1 LEU 89 OK 50 60 100 84 3.0-3.9 1175/3.2=35, 3197/2.1=30...(8) H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.9-11.0 H ALA 102 - QD1 LEU 89 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 89 + QD1 LEU 89 OK 100 100 100 100 4.0-4.2 4.7=70, 1131/3.2=69...(9) H ALA 116 + QD1 LEU 89 OK 21 100 33 63 4.8-7.4 979/2.1=54, 3.6/859=13 H GLN 101 - QD1 LEU 89 far 0 96 0 - 9.1-10.3 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.9-12.4 H GLN 59 - QD1 LEU 389 far 0 85 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.99: * H LEU 45 + QD2 LEU 45 OK 98 98 100 100 3.2-4.0 690=83, 1949/2.1=72...(11) H LEU 93 + QD2 LEU 89 OK 54 83 73 89 2.8-5.7 444/3185=37, 1175/3.2=33...(10) H LEU 62 - QD2 LEU 389 far 0 99 0 - 8.3-11.4 H LEU 45 - QD2 LEU 89 far 0 100 0 - 9.7-14.7 Violated in 2 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.7-4.2 3.0/365=71, 1131/3184=66...(12) H ALA 116 + QD2 LEU 89 OK 63 100 68 93 4.5-7.2 979=53, 982/1680=48...(7) H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.0-11.5 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.4-12.7 Violated in 6 structures by 0.05 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: * H SER 111 + QD2 LEU 89 OK 99 100 100 99 2.3-3.4 3194/2.1=81, 566/1287=49...(8) H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.0-8.9 H SER 111 - QD2 LEU 45 far 0 98 0 - 9.9-14.0 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 = 0.66: * QD PHE 92 + QD2 LEU 89 OK 66 97 70 97 2.8-6.0 2.7/3185=62...(14) H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.7-9.6 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 7.1-11.8 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.8-11.0 Violated in 6 structures by 0.51 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 90 - QG GLU 390 far 0 100 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.5 3.5=100 HA GLU 90 - QG GLU 390 far 0 99 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.78: * HA LEU 87 + QB GLU 90 OK 78 100 100 79 3.4-3.7 407/1143=78 HA LEU 87 - QB GLU 390 far 0 100 0 - 7.4-9.8 HA ALA 95 - QB GLU 90 far 0 100 0 - 9.0-9.7 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 6 assignments used, quality = 0.37: QE PHE 47 + QB GLU 390 OK 37 81 100 46 5.1-5.8 425/1164=32, 98/4.0=20 HH2 TRP 72 - QB GLU 390 far 2 99 3 - 6.3-7.5 HH2 TRP 72 - QB GLU 90 far 0 99 0 - 6.8-9.3 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.8-8.8 HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 8.0-9.4 QE PHE 47 - QB GLU 90 far 0 81 0 - 8.7-11.5 Violated in 20 structures by 0.54 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.97: * H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.3 3.4=100 H GLY 94 + QB GLU 90 OK 38 90 98 43 4.9-5.6 430/1164=30, 3208/2.5=18 H GLU 90 - QB GLU 390 far 0 96 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 91 + QB GLU 90 OK 100 100 100 100 2.6-2.8 4.0=100 H GLN 91 - QB GLU 390 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.91: * H GLU 90 + HA GLU 90 OK 87 87 100 100 2.8-2.8 3.0=100 H GLY 94 + HA GLU 90 OK 30 97 100 31 4.1-4.4 3206/2.5=16...(3) 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 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 7.9-9.9 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 8.0-9.2 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 7.6-9.2 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 391 OK 100 100 100 100 3.7-5.9 8284=98, 2.1/8296=97...(9) QD1 LEU 87 + HG2 GLN 91 OK 59 85 98 72 4.6-5.5 3215/1.8=33, 3218/2.5=27...(4) QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.6-9.4 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 7.9-10.6 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.4-10.5 Violated in 1 structures by 0.01 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 391 OK 100 100 100 100 2.0-5.1 8296=100, 8294/1.8=87...(8) HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 7.0-8.7 Violated in 3 structures by 0.11 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 391 OK 100 100 100 100 2.9-4.9 8284/1.8=91, 2.1/3216=87...(10) * QD1 LEU 87 + HG3 GLN 91 OK 68 95 95 76 4.5-5.8 3213/1.8=28...(5) QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.4-9.7 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.1-10.0 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 391 OK 100 100 100 100 1.9-4.5 8296/1.8=89, 8294=72...(9) HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 7.1-10.4 Violated in 2 structures by 0.02 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 391 OK 100 100 100 100 2.1-3.5 8296/2.5=95, 8294/2.5=91...(12) HG2 ARG 44 - QB GLN 391 far 0 99 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 391 OK 100 100 100 100 3.3-4.8 8284/2.5=83, 2.1/3217=73...(13) QD1 LEU 87 + QB GLN 91 OK 75 85 100 88 3.5-3.7 1154/3.4=32, 3219/2.5=32...(6) QD2 LEU 89 + QB GLN 91 OK 24 81 70 43 5.6-7.0 1170/3.9=26, 1154/3.4=22 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.3-8.4 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 8.4-10.9 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 65 + HA GLN 391 OK 84 100 85 99 5.4-6.8 2401/3.5=64, 8284/4.1=56...(11) QD1 LEU 87 + HA GLN 91 OK 61 85 93 77 5.8-5.9 1154/3.0=32, 3218/2.5=24...(6) QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.3-7.9 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 9.4-12.4 Violated in 20 structures by 0.59 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: ! HA2 GLY 94 - HA GLN 91 far 0 100 0 - 5.7-5.9 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.7-6.8 HA LEU 62 - HA GLN 391 far 0 65 0 - 9.1-9.6 HA LEU 45 - HA GLN 391 far 0 98 0 - 9.6-10.2 Violated in 20 structures by 1.43 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: HA LEU 62 - HG2 GLN 391 far 5 100 5 - 6.3-9.4 HA3 GLY 94 - HG2 GLN 91 lone 1 99 85 1 5.6-7.3 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 7.1-10.1 HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 7.3-8.9 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 7.4-8.7 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 8.4-9.3 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.2-10.5 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.5-10.9 Violated in 18 structures by 0.29 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 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.2-3.5 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 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + HA PHE 392 OK 97 97 100 100 3.6-4.8 8212/3.0=82, 8215/3.7=82...(14) 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 392 OK 99 99 100 100 2.5-4.0 2.1/2394=92, 1171/2.9=61...(21) 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 392 OK 100 100 100 100 2.3-4.6 2394=100, 2.1/3229=45...(21) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.2-8.1 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.4-7.7 Violated in 3 structures by 0.18 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.8-7.0 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 7.8-8.3 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 8.9-9.4 Violated in 20 structures by 2.27 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 2.5-2.7 1716=62, 1712/2394=56...(15) QG ARG 48 - HA PHE 392 far 0 92 0 - 7.5-9.0 QG ARG 66 - HA PHE 392 far 0 96 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.92: QD1 LEU 65 + HB3 PHE 392 OK 84 99 85 100 4.0-6.4 8289/2.7=81, 8286/1.8=77...(12) QD2 LEU 89 + HB3 PHE 92 OK 51 76 75 89 2.8-5.8 3185/1.8=57, 3200/2.7=50...(5) QD1 LEU 87 - HB3 PHE 347 poor 13 47 53 53 5.6-5.8 304/2.7=27, 318/308=20 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.2-7.7 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 7.1-7.3 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 7.2-9.3 Violated in 2 structures by 0.06 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 392 OK 100 100 100 100 2.6-5.0 8286=97, 8289/2.7=82...(14) QD2 LEU 89 + HB2 PHE 92 OK 61 90 68 100 4.2-7.0 3185=90, 3200/2.7=60...(9) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.7-7.0 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 9.3-10.7 Violated in 1 structures by 0.04 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 8 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 4.9-5.1 3232/3.0=73...(12) * QB ALA 43 + HB3 PHE 47 OK 43 47 100 93 4.2-4.6 2504/2508=75...(7) HG LEU 45 - HB3 PHE 47 poor 9 36 25 - 6.3-7.4 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.4-10.6 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 8.6-9.2 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.4-9.8 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 9.6-11.4 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 8 assignments used, quality = 0.97: HB2 LEU 93 + HB3 PHE 92 OK 94 97 100 97 4.2-4.9 4.0/3246=63, ~3284=31...(11) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 4.4-4.8 677/4.0=74, 2505/2508=70...(9) HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 6.7-7.3 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.4-8.8 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 8.5-8.7 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.9-9.8 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.9-9.2 HB2 ARG 74 - HB3 PHE 47 far 0 50 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 392 OK 97 97 100 100 3.2-4.6 8215/2.7=93, 3238/1.8=81...(15) HB3 ARG 44 + HB3 PHE 47 OK 37 48 100 76 5.0-5.7 3.0/1809=53, ~1810=40...(4) QD1 LEU 73 - HB3 PHE 47 poor 14 65 100 22 5.6-6.0 1926/308=15, 1151/1809=8 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 392 OK 97 97 100 100 2.2-3.6 8212/1.8=94, 8215/2.7=92...(19) QD1 LEU 73 - HB2 PHE 392 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.0-2.2 3.7=100 H LEU 96 + HA PHE 92 OK 62 87 100 71 4.3-4.8 3.7/3232=43, 4.6/3241=29...(4) HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.1-6.2 H PHE 50 - HA PHE 392 far 0 78 0 - 7.5-8.1 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 50 + HA PHE 392 OK 98 99 100 98 4.1-4.6 284/2394=70, 2.2/84=68...(6) HD2 HIS 51 - HA PHE 392 far 0 85 0 - 9.9-11.5 Violated in 7 structures by 0.07 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.98: * H ALA 95 + HA PHE 92 OK 98 98 100 100 3.3-3.4 3.0/3232=77, 439/3.6=63...(11) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.4-7.7 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 8.8-11.5 HE21 GLN 59 - HA PHE 392 far 0 100 0 - 8.9-11.4 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 3.6-3.6 3.6=100 H LEU 62 - HA PHE 392 far 0 90 0 - 6.7-7.2 H GLN 64 - HA PHE 392 far 0 99 0 - 8.9-9.5 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 2.3-2.4 2.7=100 H LEU 96 - HB3 PHE 92 far 2 98 3 - 5.8-6.2 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.88: H ALA 95 + HB3 PHE 92 OK 67 68 100 99 5.3-5.4 3241/3.0=55, 439/4.6=52...(8) * H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.3-2.4 4.0=100 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 8.1-10.3 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.3-2.5 4.6=93, 444/1.8=93...(14) H LEU 62 - HB3 PHE 392 far 0 71 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: * H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.5 4.0=100 H PHE 92 - HB3 PHE 347 far 0 63 0 - 9.2-9.8 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 2.7-2.8 2.7=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.1-6.7 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 7.4-10.0 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 3.7-3.9 444=95, 3246/1.8=76...(14) H LEU 62 - HB2 PHE 392 far 11 71 15 - 5.7-6.2 H GLN 64 - HB2 PHE 392 far 0 90 0 - 8.4-8.9 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 2.5-2.6 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): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-2.4 3.2=100 QD1 LEU 89 + HB3 LEU 93 OK 47 71 98 68 4.1-4.4 396/1.8=24, 3263/3.0=17...(10) 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 = 0.97: * HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.2-3.2 3.2=100 QB ALA 115 + QD1 LEU 93 OK 62 78 100 79 1.7-3.6 3253/2.1=28, 1684/2.1=18...(16) HG LEU 62 - QD1 LEU 393 far 0 97 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.97: * HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.3-2.4 3.2=95, 3.0/881=47...(11) QB ALA 115 + QD2 LEU 93 OK 64 78 100 81 1.8-3.6 3252/2.1=23...(15) HG LEU 62 - QD2 LEU 393 far 0 97 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.2 3.2=100 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.6-6.7 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.8-7.7 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 9.2-10.0 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 6 assignments used, quality = 0.99: * HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.8-6.3 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 6.3-7.2 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 8.3-8.9 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 9.1-9.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 6.3-7.2 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 8.1-8.7 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 9.3-11.2 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 2 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 393 far 0 73 0 - 8.9-11.1 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 4.5-5.0 3318/3.2=93, 3332/3.0=91...(13) Violated in 4 structures by 0.04 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 2.6-4.6 2.1/3332=98, 2.1/3330=63...(14) 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 2.0-2.4 3332=100, 3318/881=63...(16) Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 62 - HG LEU 393 far 0 73 0 - 8.8-11.3 HB3 LEU 65 - HG LEU 393 far 0 83 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 + HG LEU 93 OK 51 87 98 61 1.9-4.6 396/3.0=17, 3251/3.0=15...(10) ?HB3 LEU 73 - QG PRO 75 lone 3 94 58 6 3.7-5.3 1003/995=6 HG LEU 73 - QG PRO 75 far 0 96 0 - 6.1-7.8 HG LEU 73 - QG PRO 375 far 0 96 0 - 9.6-12.4 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 5 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 0 63 0 - 5.8-10.1 QD1 LEU 86 - QG PRO 375 far 0 63 0 - 7.7-11.6 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 8.9-13.8 Violated in 19 structures by 0.68 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.9-4.8 3318/2.1=99, 3332/389=72...(13) Violated in 10 structures by 0.08 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: * HG3 PRO 109 + QD2 LEU 93 OK 96 100 100 96 2.3-3.5 2.3/3276=57, 3270/2.1=49...(12) HG LEU 89 + QD2 LEU 93 OK 65 83 100 78 2.9-4.4 3270/2.1=26, 3181=23...(11) HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.3-7.9 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 7.0-9.9 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 8.8-11.7 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.3-3.2 3.2=100 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 5.2-7.0 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.6-7.1 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.8-6.7 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 7.2-8.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.2-10.3 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 8.3-10.4 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 2 out of 6 assignments used, quality = 0.99: * HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 + QD2 LEU 93 OK 53 92 68 85 4.3-5.3 3.0/3276=33, 2.3/3266=27...(13) HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 7.0-8.5 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.2-10.4 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 9.2-12.6 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.97: * HG2 GLN 101 + QD2 LEU 93 OK 92 100 100 92 3.8-4.8 3503/3318=54...(8) QG GLN 105 + QD2 LEU 93 OK 63 68 95 98 2.8-5.5 3599/2.1=58, 2.9/1342=42...(9) HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 6.8-9.8 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 7.5-8.9 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 8.7-11.6 Violated in 12 structures by 0.19 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 7 assignments used, quality = 0.97: * HG3 PRO 109 + QD1 LEU 93 OK 94 100 100 94 2.3-3.7 2.3/3275=50, 3266/2.1=36...(12) HG LEU 89 + QD1 LEU 93 OK 50 83 100 60 2.1-3.9 3266/2.1=24...(8) HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.4-8.0 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.2-10.5 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 8.8-11.5 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 9.7-10.6 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.7-14.0 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 2.2-2.4 3.2=88, 3.0/877=35...(11) HB VAL 104 - QD1 LEU 93 poor 7 78 33 26 3.8-5.8 4.6/3301=16, 3.9/3299=6...(4) HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.2-7.4 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 6.5-7.1 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.6-9.4 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.0-10.0 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.4-11.0 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 2 out of 6 assignments used, quality = 0.99: * HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 + QD1 LEU 93 OK 25 92 33 84 4.0-5.2 3.0/3275=33, 2.3/3270=33...(10) HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.3-8.9 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.0-9.5 QB GLU 54 - QD1 LEU 393 far 0 96 0 - 9.4-12.8 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.81: * HG2 GLN 101 + QD1 LEU 93 OK 63 100 85 74 4.6-5.4 3269/2.1=39...(8) QG GLN 105 + QD1 LEU 93 OK 49 68 75 96 3.5-5.8 3599=46, 2.9/1224=43...(9) HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 6.9-9.9 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 7.2-8.5 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 8.4-10.7 Violated in 16 structures by 0.38 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + HA LEU 93 OK 100 100 100 100 4.8-4.9 8171/3.0=60, 1725/3.6=59...(14) QG ARG 48 - HA LEU 393 far 0 100 0 - 9.7-11.6 Violated in 20 structures by 0.59 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 96 3.9-4.7 3276/2.1=68, 2.3/3270=53...(11) Violated in 14 structures by 0.14 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.68: * HD3 PRO 109 + QD2 LEU 93 OK 68 71 100 97 3.6-4.4 3275/2.1=72, 2.3/3266=47...(9) Violated in 1 structures by 0.01 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.88: HA GLU 90 + HB2 LEU 93 OK 73 89 100 82 2.8-3.2 ~1147=45, ~1148=42...(5) HA PHE 92 + HB2 LEU 93 OK 57 63 100 91 5.5-5.7 1716/8171=60, ~428=44...(5) HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 4 out of 8 assignments used, quality = 0.97: HA GLN 105 + QD2 LEU 93 OK 88 93 100 94 3.2-4.9 3279/2.1=40, 2.9/3295=40...(9) HA LEU 89 + QD2 LEU 93 OK 43 73 88 68 4.2-5.4 3.6/1147=43, 4.3/3266=17...(7) HA ALA 115 + QD2 LEU 93 OK 39 76 68 77 3.7-5.5 2.1/3253=34, 3.0/3293=21...(8) * HA PRO 112 + QD2 LEU 93 OK 35 83 68 63 4.1-6.0 111/3290=23...(8) QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.6-7.6 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.6-7.0 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 8.8-11.7 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 2 out of 8 assignments used, quality = 0.93: * HA GLN 105 + QD1 LEU 93 OK 90 100 98 93 3.7-5.1 460/3599=42, 2.9/3301=37...(9) HA PRO 112 + QD1 LEU 93 OK 25 99 40 64 3.9-5.6 3804/3299=19...(8) HA PHE 92 - QD1 LEU 93 poor 19 83 30 78 5.0-6.7 3.6/766=50, 3.7/3296=26...(6) HA GLN 91 - QD1 LEU 93 far 0 100 0 - 6.3-6.6 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.7-7.8 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 7.0-7.9 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.8-11.7 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 10.0-12.1 Violated in 15 structures by 0.09 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.3-2.9 4.5=96, 1178/1.8=88...(14) H GLU 90 + HB2 LEU 93 OK 53 68 100 78 4.9-5.4 1147/3.2=47, 1148/3.2=42 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 2.1-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.84 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...(13) 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 2.7-3.4 1178=97, 1176/1.8=91...(11) Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.87: QD PHE 92 + HG LEU 93 OK 82 83 100 99 4.2-6.0 4.9/3285=52, ~3290=52...(11) H LEU 96 + HG LEU 93 OK 29 100 33 89 5.5-6.6 1188/3265=55...(6) Violated in 7 structures by 0.18 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 93 + HG LEU 93 OK 99 99 100 100 2.2-4.3 767/2.1=73, 766/2.1=70...(15) Violated in 7 structures by 0.19 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 82 90 100 91 4.3-5.3 304/2.2=59, 294/4.7=56...(4) H GLY 94 + HG LEU 93 OK 73 73 100 100 4.2-4.9 3.6/389=70, 1179/2.1=67...(12) H VAL 77 - QG PRO 375 far 0 90 0 - 8.8-12.1 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 4 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 0 57 0 - 6.8-7.7 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.0-8.8 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 8.4-9.5 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 9.3-11.4 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 2 83 3 - 6.0-8.2 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.1-8.7 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.8-9.9 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 8.9-11.4 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 9.9-13.0 Violated in 20 structures by 1.73 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.87: QD PHE 92 + QD2 LEU 93 OK 66 96 70 99 3.1-5.7 2.2/3290=58, 148/3318=56...(13) H LEU 96 + QD2 LEU 93 OK 61 100 68 91 4.8-6.4 1188/3318=60...(9) HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 8.2-11.4 Violated in 7 structures by 0.46 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.66: * QE PHE 92 + QD2 LEU 93 OK 66 100 68 98 3.9-6.6 165/3318=72, 2.2/3289=43...(11) QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.5-10.2 Violated in 7 structures by 0.73 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.97: HE21 GLN 101 + QD2 LEU 93 OK 89 92 100 97 5.5-6.5 1201/3318=68...(5) * H ALA 95 + QD2 LEU 93 OK 78 78 100 99 5.4-6.4 439/3294=66, 431/3292=63...(9) HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 8.1-11.5 H LEU 122 - QD2 LEU 93 far 0 98 0 - 9.5-11.9 Violated in 7 structures by 0.12 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 4.4-4.6 1179/2.1=86, 3.6/881=81...(16) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.5-8.7 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.8-12.6 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.9-12.7 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 88 97 95 96 4.3-6.1 3299/2.1=43, 3.1/3253=36...(12) * H VAL 104 + QD2 LEU 93 OK 85 99 98 89 5.2-6.1 725/3318=64, 637/3295=59 H GLY 121 - QD2 LEU 93 far 0 99 0 - 9.3-11.6 Violated in 7 structures by 0.22 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 2.9-4.0 767=85, 766/2.1=81...(17) H LEU 62 - QD2 LEU 393 far 0 93 0 - 8.8-11.6 Violated in 2 structures by 0.01 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.98: * H GLN 105 + QD2 LEU 93 OK 98 98 100 100 4.2-4.9 1217/2.1=97...(10) Violated in 5 structures by 0.02 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.97: QD PHE 92 + QD1 LEU 93 OK 95 96 100 100 3.1-5.5 3284/2.1=58, ~3290=58...(16) H LEU 96 + QD1 LEU 93 OK 33 100 35 94 5.1-6.6 3289/2.1=45...(10) HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 7.9-11.4 Violated in 13 structures by 0.17 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 2.7-5.0 1224=88, 1342/2.1=84...(9) 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 3 assignments used, quality = 0.99: * H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.4-4.5 1179=88, 1176/3.2=78...(17) H ALA 117 - QD1 LEU 93 far 0 81 0 - 6.5-8.8 H ALA 61 - QD1 LEU 393 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.97: * H ALA 115 + QD1 LEU 93 OK 94 100 100 94 4.1-6.0 3293/2.1=41, 3.1/3252=37...(13) H VAL 104 + QD1 LEU 93 OK 49 90 73 75 5.5-6.7 4.6/3301=50, 3293/2.1=40...(4) H GLY 121 - QD1 LEU 93 far 0 90 0 - 9.4-12.0 Violated in 13 structures by 0.28 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.4-3.8 766=96, 767/2.1=87...(17) H LEU 62 - QD1 LEU 393 far 0 93 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.70: * H GLN 105 + QD1 LEU 93 OK 70 71 100 100 4.8-5.3 1217/2.1=71, 3295/2.1=66...(12) Violated in 13 structures by 0.07 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.97: * HE22 GLN 101 + HA2 GLY 94 OK 95 99 100 96 2.2-2.6 1.7/3303=47, 456/1.8=46...(8) HE22 GLN 105 + HA2 GLY 94 OK 28 71 100 40 4.4-5.7 433/2.9=18, 521/4.9=17, 521=11 Violated in 0 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HA2 GLY 94 OK 93 99 100 94 3.2-3.4 1.7/3302=42, ~3306=39...(13) * H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.5-3.5 3.5=100 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 2.8-2.8 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 1 assignment used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 5.5-5.5 422/2.9=91, 439/3.5=68...(9) Violated in 20 structures by 0.52 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.96: * HE22 GLN 101 + HA3 GLY 94 OK 96 99 100 97 3.7-4.1 456/1.8=48, 1.7/3307=47...(8) HE22 GLN 105 - HA3 GLY 94 far 4 71 5 - 5.9-7.0 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 94 99 100 95 4.7-4.9 1.7/3306=53, ~3302=32...(11) * H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.0 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 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 99 5.1-5.2 422/2.9=90, 439/3.5=67...(7) HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 9.8-12.0 Violated in 20 structures by 0.26 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.97: HG LEU 96 + QB ALA 95 OK 94 99 98 98 3.5-3.7 2.1/3311=54, 1185/3.7=51...(14) QB ALA 61 + QB ALA 395 OK 57 65 100 87 3.4-4.1 1598/1712=26...(9) HG2 GLN 91 - QB ALA 95 far 11 63 18 - 4.6-6.0 QB ARG 66 - QB ALA 395 far 0 100 0 - 8.9-9.9 Violated in 1 structures by 0.01 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 3.3-4.2 4110/8175=59...(14) Violated in 1 structures by 0.03 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 2.1-2.3 931=99, 1189/3.0=53...(21) Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 3 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 3.1-4.2 4090/1.8=82, ~4096=69...(30) * HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 1.9-2.8 3506/3.2=60, 3.0/3335=54...(34) HB3 PRO 97 + HB3 LEU 96 OK 94 95 100 100 5.3-5.4 ~3408=46, ~1748=39...(26) HB3 PRO 58 - HB3 LEU 396 far 2 65 3 - 5.7-7.2 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 2.4-2.5 3.2=72, 1743/2.1=27...(20) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 1.9-2.4 1609=84, 3465/2.1=46...(31) QD1 LEU 93 + QD1 LEU 96 OK 26 85 33 93 2.4-4.6 2.1/3318=55, 4.0/3332=26...(16) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 4.4-4.8 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.0-6.2 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.95: * QD2 LEU 93 + QD1 LEU 96 OK 95 100 100 95 2.3-4.5 881/3332=39, 2.1/3265=28...(19) QD1 LEU 89 - QD1 LEU 96 far 4 76 5 - 4.5-5.9 Violated in 8 structures by 0.49 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 2.9-3.5 3951=99, 3949/2.1=67...(15) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.5-9.3 Violated in 9 structures by 0.03 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.99: * QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 2.7-3.2 1679=79, 1687/148=54...(12) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 3.8-4.4 3.2/3318=76, 3.0/3332=73...(13) HG LEU 62 - QD1 LEU 396 far 0 100 0 - 6.6-8.1 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 6 assignments used, quality = 1.00: * HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.4 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 5.1-5.6 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.8-7.8 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.9-7.0 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.6-10.1 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 396 far 2 92 3 - 4.6-6.5 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 6.0-6.8 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.1-6.6 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.0-3.2 1.8/3503=62, 4092=54...(29) * HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 3.5-3.8 3.0/3331=57, 3506=51...(34) HB3 PRO 58 + QD1 LEU 396 OK 56 65 100 85 3.4-5.2 2139/3951=28...(10) HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.0-7.0 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.0-7.7 Violated in 1 structures by 0.01 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 5 assignments used, quality = 0.99: * HG2 GLN 101 + QD1 LEU 96 OK 97 99 98 100 4.3-4.6 3503=92, 1.8/4092=65...(28) HB2 PRO 58 + QD1 LEU 396 OK 69 71 100 97 4.3-5.5 156/165=41, 168/182=40...(12) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 6.2-7.4 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 9.4-9.8 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 10.0-12.2 Violated in 19 structures by 0.12 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.6-5.0 3376=92, 3327/2.1=91...(28) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 7.0-7.5 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.0-12.8 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.5-11.3 Violated in 19 structures by 0.19 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.2-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 4.2-5.2 2.1/3472=79, 3.2/3465=64...(21) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.6-7.4 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.0-7.6 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 9.0-9.8 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 9.4-12.0 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 2.7-3.1 3414=89, 1.8/3413=71...(26) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 7.0-8.5 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.6-11.6 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 9.6-10.7 Violated in 1 structures by 0.05 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.95: * HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-2.6 3.0=100 HG12 ILE 100 - HG LEU 96 far 2 83 3 - 4.7-8.0 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.2-10.9 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 3 out of 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 2.0-4.4 1609/2.1=71, 3465/2.1=68...(18) QD1 LEU 93 + HG LEU 96 OK 30 97 33 96 3.8-6.6 ~3318=63, ~3265=44...(9) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.8-7.6 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.5-7.9 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.99: * HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.5-3.5 3332/2.1=88, 3260/2.1=60...(13) HA2 GLY 94 + HG LEU 96 OK 33 100 35 94 5.4-6.4 ~1181=34, ~1113=31...(12) HA3 GLY 94 - HG LEU 96 far 0 65 0 - 6.0-7.0 HA LEU 62 - HG LEU 396 far 0 83 0 - 8.2-9.6 Violated in 1 structures by 0.03 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 2.5-2.8 3500=90, 3509/3.2=49...(34) Violated in 1 structures by 0.05 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 2.0-2.4 3261=76, 881/3318=53...(16) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.4-5.7 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.6-9.0 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 4.3-5.3 4096/1.8=98, 3503/3.2=83...(26) QG GLU 99 - HB3 LEU 96 lone 2 57 58 7 5.4-7.3 1192/1193=5, 3454/3316=2 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.9-8.5 Violated in 19 structures by 0.11 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 3.3-3.5 4.6=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 8.5-9.0 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 2.6-3.3 3509/1.8=97, 3331/3.2=86...(31) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.6-10.5 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 4 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.9-2.0 4.6=100 ! HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 7.2-7.6 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.9-8.2 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 4.0-4.3 1.8/4090=72, 3503/3.2=72...(26) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.7-8.6 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 7.5-8.8 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 4.6-4.7 4.6=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: * HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.9-3.1 3509=97, 3331/3.2=79...(31) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.99: * HA3 GLY 94 + HB2 LEU 96 OK 97 100 100 97 5.8-6.0 3306/1206=39, ~1181=33...(12) HA2 GLY 94 + HB2 LEU 96 OK 62 65 100 95 4.6-4.9 ~1181=33, ~3368=31...(12) HA VAL 104 - HB2 LEU 96 far 0 95 0 - 8.1-8.2 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 4 assignments used, quality = 0.85: * HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.5 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 7.1-7.3 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 7.2-8.5 HA LEU 62 - HA LEU 396 far 0 87 0 - 9.7-11.3 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 2.3-2.3 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 = 0.87: QB TYR 52 + HA LEU 396 OK 87 87 100 100 2.8-3.7 8179/931=73, 2.3/8344=73...(9) Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 3 out of 4 assignments used, quality = 1.00: * HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.5-4.6 3408=100, 2.3/3383=90...(14) QG GLU 54 + HA LEU 396 OK 64 83 100 78 5.0-6.1 243/8344=57, 3380/3.8=29...(5) HB VAL 119 + HA LEU 96 OK 25 93 55 48 5.7-7.2 2.1/1760=44, ~3976=7 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.61 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA LEU 96 OK 99 99 100 100 4.1-4.4 4062/4.1=52...(22) HG3 GLN 101 + HA LEU 96 OK 97 97 100 100 5.2-5.7 4090/3.0=66, 4092/4.1=53...(15) HB3 PRO 97 + HA LEU 96 OK 62 63 100 99 4.8-4.9 2.3/3408=89, 3.0/3383=78...(10) HB3 PRO 58 - HA LEU 396 far 10 96 10 - 5.2-6.8 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 3.3-3.8 1189=79, 1185/2.1=70...(21) * QD PHE 92 + QD2 LEU 96 OK 94 95 100 100 3.3-4.0 148/2.1=55, 2.2/167=53...(20) HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. 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 2.0-2.6 167=100, 165/2.1=82...(17) QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.4-7.5 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.4-11.6 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 4.8-5.1 1201/2.1=77, 1202=74...(21) * H ALA 95 + QD2 LEU 96 OK 95 95 100 100 4.7-5.5 1112=94, 1113/2.1=78...(12) HE21 GLN 59 - QD2 LEU 396 far 12 98 13 - 5.7-7.7 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.6-7.3 H GLY 57 - QD2 LEU 396 far 0 97 0 - 6.8-7.6 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 119 + QD2 LEU 96 OK 99 99 100 100 4.1-4.8 1315=98, 3969/3949=96...(10) H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 5 assignments used, quality = 1.00: * H GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.8-4.7 1140/2.1=92, 1141=91...(24) H ALA 116 + QD2 LEU 96 OK 80 92 100 87 5.5-6.3 964/167=56, 3358/2.1=40...(4) H GLN 59 + QD2 LEU 396 OK 71 100 80 89 5.6-6.8 841/1753=66, 4.3/8178=33...(5) H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.1-10.3 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.8-15.6 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 5 assignments used, quality = 1.00: * QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 3.0-4.0 148=86, 2.2/165=65...(24) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 2.4-3.7 1188=90, 1185/2.1=72...(25) HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 6.5-8.1 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.6-7.1 H PHE 50 - QD1 LEU 396 far 0 63 0 - 9.8-11.4 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 3 assignments used, quality = 0.97: * QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.3-3.4 165=96, 2.2/148=82...(19) QD PHE 50 - QD1 LEU 396 far 0 93 0 - 6.4-8.2 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 9.5-12.9 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 4.3-4.4 1201=95, 1198/3.2=70...(21) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 4.1-5.3 1113=80, 1112/2.1=75...(15) HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 6.6-7.9 H LEU 122 - QD1 LEU 96 far 0 68 0 - 7.0-7.6 H GLY 57 - QD1 LEU 396 far 0 100 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.98: H ALA 115 + QD1 LEU 96 OK 85 100 98 87 5.8-6.1 3.1/1679=66...(6) * H VAL 104 + QD1 LEU 96 OK 85 87 98 100 4.3-4.4 3.3/3591=91, 725=83...(12) H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.3-7.7 Violated in 1 structures by 0.06 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.2-4.6 3.0/3332=93, 768=83...(15) H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.8-8.7 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.9-4.0 1140=99, 2.9/3331=84...(26) H ALA 116 + QD1 LEU 96 OK 85 92 100 92 5.2-5.4 982/1679=55, 964/165=48...(6) H GLN 59 - QD1 LEU 396 far 0 100 0 - 6.6-8.1 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.6-9.0 Violated in 1 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.96: * H GLN 105 + QD1 LEU 96 OK 96 98 98 100 5.1-5.3 1220=97, 1219/3591=90...(11) H GLU 60 - QD1 LEU 396 far 0 97 0 - 7.8-9.7 Violated in 20 structures by 0.33 A. Peak 3360 from c13no.peaks (6.93, 1.87, 25.04 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-2.7 1185=100, 1188/2.1=71...(13) QD PHE 92 + HG LEU 96 OK 86 89 98 99 3.2-3.9 148/2.1=60, 153/2.1=47...(15) HE22 GLN 59 - HG LEU 396 far 0 81 0 - 8.4-10.5 Violated in 1 structures by 0.02 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 4.5-5.0 1201/2.1=78, 1198/3.0=77...(13) H ALA 95 + HG LEU 96 OK 92 95 98 100 4.0-4.5 1113/2.1=80, 1112/2.1=76...(10) HE21 GLN 59 - HG LEU 396 far 0 98 0 - 8.1-10.1 H LEU 122 - HG LEU 96 far 0 87 0 - 8.1-10.6 H GLY 57 - HG LEU 396 far 0 97 0 - 9.8-11.0 Violated in 1 structures by 0.02 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.4-3.6 4.1=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 5.9-6.4 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-2.5 4.1=100 QD PHE 92 + HB2 LEU 96 OK 58 95 63 99 5.2-6.0 148/3.2=61, 153/3.2=51...(11) 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 2.5-2.7 1198=93, 1.7/1206=73...(17) H ALA 95 + HB2 LEU 96 OK 99 100 100 100 4.3-4.9 1113/3.2=74, 1112/3.2=71...(11) 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 3.5-3.7 2.9/3509=90, 1140/3.2=80...(17) H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 3.0=100 QD PHE 92 + HA LEU 96 OK 86 95 100 91 4.9-5.6 148/4.1=53, 153/931=52...(8) HE22 GLN 59 - HA LEU 396 far 0 89 0 - 9.5-12.5 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 2 assignments used, quality = 0.89: * H GLN 101 + HA LEU 96 OK 89 89 100 100 4.6-4.9 3365/3.0=66, 1140/4.1=62...(13) H GLN 59 - HA LEU 396 far 0 73 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.71: H GLY 94 + HA LEU 96 OK 71 100 78 92 6.9-7.0 1181/4.1=68, 432/3.0=45...(5) H ALA 61 - HA LEU 396 far 0 98 0 - 8.2-9.8 H ARG 123 - HA LEU 96 far 0 73 0 - 9.0-10.4 Violated in 20 structures by 1.48 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 - 7.2-7.5 H ALA 102 - HA LEU 96 far 0 65 0 - 7.3-7.6 H LEU 62 - HA LEU 396 far 0 97 0 - 8.9-10.4 Violated in 20 structures by 1.06 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; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 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 4.2-4.4 3.2/2728=55, 2.1/3378=53...(34) * HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 3.3-3.5 3.0/3383=52, 4.6=48...(27) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 2.8-3.0 2728=73, 3.2/3378=43...(28) QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 9.6-10.1 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 4.5-4.6 3481=84, ~2728=65...(26) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.1-8.2 Violated in 20 structures by 0.21 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 3.6-5.0 3325=100, 2.1/3327=93...(26) Violated in 18 structures by 0.06 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 5.6-5.7 2.1/2728=91, 3375/1.8=75...(24) * HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 4.6-4.7 4.6=84, 3.0/3383=72...(25) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.2-9.3 Violated in 20 structures by 0.12 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.5-3.6 3459=92, 3.2/2728=72...(27) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.2-7.9 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 7.9-9.0 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.95: * HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.3 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 33 63 100 53 5.0-5.2 4062/3325=20...(6) HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 5.4-7.4 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 3.0-3.0 2.3=100 QG GLU 54 + HD3 PRO 397 OK 76 87 100 87 3.6-4.4 243/241=58, 2190/228=37...(8) HB VAL 119 - HD3 PRO 97 far 0 96 0 - 6.0-7.6 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 397 OK 89 89 100 100 3.4-4.8 2.3/241=95, 8179/3327=67...(12) 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 2.3-2.3 3.8=99, 3408/2.3=66...(15) Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 20 structures by 0.45 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 3.2/2726=36...(31) HB3 LEU 96 + HG2 PRO 97 OK 90 90 100 99 3.6-3.8 3.0/3408=51, 3.2/3411=33...(23) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 2.2-2.4 2726=50, 2728/2.3=50...(28) QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 3.7-4.0 3375/2.3=60, 2.1/2726=57...(24) HB2 LEU 96 + HG2 PRO 97 OK 64 65 98 100 5.1-5.3 3.0/3408=64, 3.2/3411=44...(23) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.2-7.1 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 5 assignments used, quality = 0.98: * HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.5-6.6 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 6.9-8.9 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.8-16.4 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.42 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 3.0-3.0 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 7.6-8.7 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 4 assignments used, quality = 1.00: * HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 397 far 0 87 0 - 5.2-6.5 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.4-10.2 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 8.7-20.8 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 2 out of 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 OK 47 98 100 48 3.1-4.1 4.0/3416=14, ~1190=10...(9) HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.4-5.5 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 6.3-7.5 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.98: * HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 2 97 3 - 4.4-4.5 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 8.8-10.9 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.2-17.9 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.87: * HB ILE 100 + HB2 PRO 97 OK 87 87 100 100 4.1-4.2 3.2/2727=50, 3.0/3395=49...(25) HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 7.9-9.6 Violated in 20 structures by 0.08 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 3.85 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 3.9-4.6 2.1/2727=78, 3.0/3393=76...(25) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.7-4.0 2727=78, 2728/3.0=75...(25) QG2 ILE 100 + HB2 PRO 97 OK 89 89 100 100 5.5-5.5 2.1/3393=73, 3.2/2727=51...(26) QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.2-6.7 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.3-7.6 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 8.5-9.1 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 3.9-3.9 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 9.0-10.0 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 5 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 * HD3 PRO 98 + HB2 PRO 97 OK 88 90 100 97 3.3-3.4 3447/2.3=65, 4.2=63...(7) HA GLU 54 - HB2 PRO 397 far 0 96 0 - 7.6-9.3 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 8.3-20.3 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 98 3.6-3.7 4.2=69, 3447/2.3=68...(8) HA GLU 54 - HB3 PRO 397 far 0 96 0 - 6.4-8.2 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 8.6-10.8 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 82 99 100 83 4.4-4.5 ~3447=37, ~3446=37...(5) Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.8-7.9 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 8.8-10.0 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 10.0-11.6 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 4.6-4.6 3447/2.3=88, 3446/2.3=88...(7) Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 3 out of 12 assignments used, quality = 1.00: * HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA2 GLY 110 + HG2 PRO 109 OK 85 99 100 86 4.0-4.2 3711/3.8=31, 4077/2.3=27...(8) HA GLU 54 - HG3 PRO 397 far 0 96 0 - 5.3-6.8 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.6-5.7 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 6.3-6.6 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.6-7.0 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 6.8-8.9 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 8.0-8.1 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.3-8.6 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 8.4-18.3 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 9.5-24.1 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.23 A): 4 out of 13 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 99 100 100 99 4.3-4.4 4.1/3418=25, ~3393=25...(28) HB3 LEU 96 + HG3 PRO 97 OK 86 90 98 97 4.5-4.6 ~3408=25, 3.2/3410=24...(23) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.9-2.0 2728/2.3=42, 2726/1.8=33...(26) * QD1 LEU 118 + HG2 PRO 109 OK 59 61 100 96 4.2-4.5 3689/2.3=68, 3940/2.3=32...(14) QD2 LEU 118 - HG2 PRO 109 far 0 95 0 - 5.9-6.2 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.6-7.8 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.1-8.5 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 8.2-8.7 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-8.8 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 8.6-11.0 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.7-8.8 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.8-10.4 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: * HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-2.3 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.3-5.3 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 6.9-8.2 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 7.8-9.7 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.9-18.3 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 96 + HG2 PRO 97 OK 95 100 100 95 4.5-4.6 3383/2.3=64, 931/3411=36...(14) HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 9.5-11.4 Violated in 20 structures by 0.81 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; 5.10 A): 1 out of 3 assignments used, quality = 0.99: * QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 4.0-4.6 3327/2.3=93, 1748/1.8=92...(19) QD2 LEU 96 - HG2 PRO 109 far 2 98 3 - 6.3-8.8 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 9.0-9.3 Violated in 1 structures by 0.04 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.9-4.5 3327/2.3=89, 3413/2.3=87...(23) Violated in 1 structures by 0.02 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 100 100 100 100 2.9-3.0 2.1/3483=45...(36) QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.3-2.5 2728/1.8=73, 2731=60...(30) * HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.9-2.0 4.6=51, 3.2/3413=46...(28) QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.2-5.6 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.2-5.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.7-8.1 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.9-2.5 3327/1.8=80, 1748/2.3=63...(27) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 2.7-3.1 3327=100, 3413/1.8=71...(25) Violated in 1 structures by 0.04 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.3-3.8 2.1/3413=96, 3325/1.8=86...(23) 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, 4.1/3393=66...(10) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.97: * H ILE 100 + HG3 PRO 97 OK 97 100 100 97 3.5-3.6 3416/2.3=59, 3419/1.8=50...(7) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.4-6.5 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.0-8.1 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.2-9.6 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, 3416/2.3=80...(8) H ARG 103 - HG2 PRO 97 lone 14 93 100 15 6.2-6.4 1674/3385=14 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 397 OK 96 96 100 100 2.0-2.8 2.2/241=98, 228=91...(19) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 397 OK 92 92 100 100 2.0-2.8 241=91, 2.2/228=81...(22) 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 5.0-5.1 4.8=100 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.9-7.5 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.9-7.5 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 9.8-13.4 Violated in 12 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 397 OK 87 87 100 100 2.5-3.1 228/1.8=79, 2.2/3426=75...(17) Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 397 OK 81 81 100 100 3.1-3.7 241/1.8=79, 2.2/3423=74...(20) 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 4 assignments used, quality = 0.99: * H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.7-4.8 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.7-7.3 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 9.3-12.8 HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.94: * HE21 GLN 101 + HD2 PRO 97 OK 94 99 100 95 4.8-4.9 1198/4.6=59...(7) H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.2-7.3 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.5-9.0 H GLY 57 - HD2 PRO 397 far 0 96 0 - 9.0-10.2 HE21 GLN 59 - HD2 PRO 397 far 0 97 0 - 9.8-12.1 Violated in 1 structures by 0.02 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 397 OK 99 99 100 100 4.1-4.6 228/2.3=88, ~241=67...(15) Violated in 1 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.67 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 - 6.7-6.7 HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 8.3-8.9 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 8.8-9.3 HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.9-10.6 Violated in 20 structures by 1.50 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 397 OK 85 85 100 100 4.1-5.0 241/2.3=81, 3426/2.3=80...(15) QD TYR 52 - HG3 PRO 398 far 0 81 0 - 8.8-9.8 Violated in 4 structures by 0.07 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.88: HA GLN 101 + HA PRO 98 OK 88 89 100 99 5.8-5.9 2.9/3438=74, 3.6/3437=55...(9) Violated in 20 structures by 1.29 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): 2 out of 2 assignments used, quality = 0.99: * H ILE 100 + HA PRO 98 OK 96 99 100 97 4.8-4.9 224/3.6=75, 4.6/3438=57...(6) H ARG 103 + HA PRO 98 OK 74 95 85 92 5.9-6.4 242/3448=62, 4.5/3437=50...(4) Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.99: * HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 4.7-4.8 476=99, 1.7/478=83...(6) H ALA 95 - HA PRO 98 far 0 92 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: * H ALA 102 + HA PRO 98 OK 92 93 100 98 3.3-3.9 467/3438=69, 3.0/3448=64...(8) H GLY 106 - HA PRO 98 far 0 60 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.98: * H GLN 101 + HA PRO 98 OK 98 100 100 98 4.1-4.2 2.9/3433=51, 469=44...(11) Violated in 20 structures by 0.15 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 3.5-3.5 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 3.6-3.6 4.3=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.60 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 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.93: H ILE 100 + HB3 PRO 98 OK 80 99 100 81 6.3-6.4 224/4.3=66, 3435/2.3=43 H ARG 103 + HB VAL 104 OK 65 65 100 100 5.1-5.3 486/3.9=80, 3572/3.0=61...(9) H ILE 100 - HB VAL 104 far 0 71 0 - 7.5-7.8 H ARG 103 - HB3 PRO 98 far 0 95 0 - 8.0-8.5 Violated in 20 structures by 0.09 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 97 2.7-2.7 3445/1.8=78, 1190/3.8=74...(4) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: * H GLU 99 + HD3 PRO 98 OK 94 95 100 99 3.9-3.9 3444/1.8=85, 1190/3.8=76...(5) 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 2.6-2.6 3447/1.8=71, 3.8=68...(8) 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 2.4-2.4 3446/1.8=69, 3.8=65...(8) 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 = 0.97: * QB ALA 102 + HA PRO 98 OK 97 100 100 97 3.5-3.9 3.0/3437=67...(8) Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.27: HB3 LEU 96 + HA PRO 98 OK 27 100 35 77 5.8-6.4 3335/3433=42...(6) QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.7-6.9 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 9.1-9.5 Violated in 20 structures by 1.53 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.96: * H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-3.5 243=78, 3453/2.1=76...(10) H ARG 103 + QG GLU 99 OK 32 87 68 55 5.0-5.7 1674/1613=24...(5) H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.0-11.9 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 1.8-4.0 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 2.2-2.7 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 2.4-3.3 4.0=87, 243/2.1=67...(9) H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 9 assignments used, quality = 1.00: * QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 poor 12 95 58 22 3.5-6.5 ~3391=7, 1191/4.3=7...(5) QG PRO 126 - QG GLU 99 far 0 83 0 - 5.2-14.6 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.8-7.5 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 6.5-14.6 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 7.8-9.1 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 8.2-11.3 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.0-12.7 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 9.2-10.0 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 = 0.59: * HB2 ARG 103 + HA ILE 100 OK 59 60 100 98 2.6-3.6 3.0/3548=60, 3.0/3549=55...(15) HB VAL 104 - HA ILE 100 far 2 100 3 - 5.4-5.9 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.9-5.9 QB ARG 123 - HA ILE 100 far 0 99 0 - 6.1-7.6 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 6.4-17.3 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 3 out of 6 assignments used, quality = 1.00: HB3 PRO 97 + HB ILE 100 OK 99 99 100 100 4.7-4.8 1.8/3393=60, 3.0/3378=53...(25) QB GLU 99 + HB ILE 100 OK 99 100 100 99 4.5-5.3 2.1/3457=52...(12) HB2 GLN 101 + HB ILE 100 OK 88 90 100 97 4.1-4.3 1612/2.1=74, 4.1/3494=45...(9) QB GLU 54 - HB ILE 400 far 0 76 0 - 5.4-7.4 HG3 GLN 101 - HB ILE 100 far 0 96 0 - 6.0-6.1 QG PRO 126 - HB ILE 100 far 0 65 0 - 9.2-15.8 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 3.4-5.1 1613/2.1=79, 3477/3.0=72...(11) HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.0-19.0 QB GLN 107 - HB ILE 100 far 0 92 0 - 9.3-11.0 Violated in 9 structures by 0.13 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 4.1-4.2 3.0/3378=87, 3393=86...(25) 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 3.5-3.6 3378=100, 2728/3.2=74...(27) QD ARG 103 - HB ILE 100 far 0 96 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.1-4.3 2.9/3494=93...(16) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.97: * QD ARG 103 + HA ILE 100 OK 97 97 100 100 4.1-5.1 2.5/3548=81, 2.5/3549=77...(16) HD3 PRO 97 - HA ILE 100 far 0 87 0 - 6.4-6.5 Violated in 10 structures by 0.09 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; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 3.5-3.8 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 2.9-3.6 3465/2.1=97, 3472/3.2=80...(21) 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 1.8-2.7 2.1/1609=72, 1743=48...(29) 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 99 100 100 99 2.1-2.3 3.2=70, 3.2/3482=28...(22) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG12 ILE 100 far 0 87 0 - 5.4-5.6 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 5.1-5.6 1609/3.2=89, 3463/3.0=67...(18) Violated in 20 structures by 0.61 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 4.2-5.2 3472/2.1=99, 3465/3.2=91...(21) Violated in 3 structures by 0.01 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 5.6-5.8 1609/3.2=96, 3468/1.8=92...(16) Violated in 20 structures by 0.55 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 4.7-5.5 3472/2.1=100...(17) Violated in 5 structures by 0.02 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 2.5-3.2 3465/3.2=52...(23) Violated in 1 structures by 0.04 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 2 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 OK 41 96 63 69 3.5-4.6 2722/2.1=22, ~3998=14...(12) 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 7 assignments used, quality = 0.99: QB GLU 99 + HG13 ILE 100 OK 97 97 100 100 3.0-3.8 2725/2.1=81, 3476/1.8=79...(12) HB3 PRO 97 + HG13 ILE 100 OK 54 81 68 100 4.8-5.6 1.8/3395=52, ~2727=40...(26) HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.3-6.6 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 6.9-14.5 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 7.2-9.0 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 8.0-14.8 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 8.3-8.5 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 3 assignments used, quality = 0.89: * QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.9-3.2 3477/1.8=87, 1613/3.2=68...(12) HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 6.5-17.6 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.59: QB GLU 99 + HG12 ILE 100 OK 59 89 68 99 4.5-5.2 2725/2.1=77, 2.1/2230=59...(10) HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 6.3-6.7 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.6-8.1 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 6.9-13.4 HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 7.0-7.1 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.3-13.5 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 8.6-8.7 Violated in 20 structures by 1.30 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.89: * QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 3.2-4.3 2.1/3476=82, 3475/1.8=65...(11) HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 6.7-16.3 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.9-11.6 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 9.2-10.8 Violated in 4 structures by 0.03 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 4.7-5.3 2728/2.1=97, 3378/3.0=78...(25) QD ARG 103 + HG13 ILE 100 OK 51 96 63 85 5.7-7.0 3551/424=48, 1614/3.2=38...(7) QD ARG 124 - HG13 ILE 100 far 0 97 0 - 9.5-11.7 Violated in 9 structures by 0.03 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 7.7-9.3 HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.7-9.3 Violated in 20 structures by 3.58 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.98: * HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 4.5-4.6 3375=98, ~2728=70...(26) QA GLY 128 - HG12 ILE 100 far 0 60 0 - 6.4-15.0 HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 7.1-8.4 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 7.2-8.4 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.8-8.5 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.6-13.7 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 8.8-9.2 Violated in 8 structures by 0.01 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: * HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 2.6-2.8 2732/2.1=78, 4.2=78...(19) 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 6 assignments used, quality = 0.98: * HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 1.9-2.0 1.8/3378=87, 3375/3.0=67...(25) HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.7-6.8 HA GLU 54 - HB ILE 400 far 0 78 0 - 7.3-8.3 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 7.4-8.9 HA VAL 104 - HB ILE 100 far 0 96 0 - 7.9-8.2 QA GLY 128 - HB ILE 100 far 0 60 0 - 8.1-17.0 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.98: * HA ARG 123 + QD1 ILE 100 OK 88 89 100 99 3.3-4.8 2.5/4039=90, 4.6/2729=55...(11) HA LEU 122 + QD1 ILE 100 OK 80 100 98 82 5.6-6.1 3.0/2722=37, 3.0/569=24...(8) HB THR 56 - QD1 ILE 400 far 0 85 0 - 9.6-10.7 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QD1 ILE 400 OK 96 100 100 96 2.6-2.8 2.2/3486=63, 237=37...(11) Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.96: QD TYR 52 + QD1 ILE 400 OK 96 98 100 98 4.1-4.6 2.2/3485=78, 8342/3.2=59...(10) Violated in 20 structures by 0.31 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.46: H LEU 96 + QD1 ILE 100 OK 46 95 50 98 6.3-6.5 1189/3472=75...(6) HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 6.8-10.8 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 7.1-7.6 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 8.0-8.8 Violated in 20 structures by 1.50 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 3.2-3.5 233/2.1=80, 3492/2.1=72...(22) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.3-4.3 3.6/2732=71, 3491/2.1=64...(13) H GLY 127 - QD1 ILE 100 far 0 100 0 - 6.7-13.8 H GLN 59 - QD1 ILE 400 far 0 100 0 - 7.0-8.8 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.96: * H ILE 100 + HG13 ILE 100 OK 96 96 100 100 2.2-2.6 233=96, 3492/1.8=78...(19) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 4.1-4.4 3489/2.1=81, 3494/3.0=79...(11) H GLY 127 - HG13 ILE 100 far 2 99 3 - 6.2-16.8 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 3.6-4.0 233/1.8=77, 3488/2.1=62...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.9-6.2 Violated in 17 structures by 0.11 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 4.9-5.1 3494/3.0=71, 1677/3.2=69...(12) H GLY 127 - HG12 ILE 100 far 0 81 0 - 6.5-15.5 Violated in 20 structures by 0.62 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: * H GLN 101 + HB ILE 100 OK 99 99 100 100 2.4-2.5 1677/2.1=67, 4.7=56...(14) H GLY 127 - HB ILE 100 far 0 93 0 - 8.6-18.4 H GLN 59 - HB ILE 400 far 0 93 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-2.5 4.1=70, 233/3.0=58...(23) H ARG 103 - HB ILE 100 far 0 98 0 - 5.3-5.4 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 96 98 100 98 3.3-3.5 238=47, 3.9/3455=42...(12) 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 = 0.76: * H ALA 102 + HA ILE 100 OK 76 81 100 94 4.0-4.7 457/3.6=67, 230/3.0=45...(7) H GLY 106 - HA ILE 100 far 0 99 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 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 - 6.5-17.2 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.34 A): 0 out of 1 assignment used, quality = 0.00: H GLU 113 - QA GLY 128 far 0 97 0 - 8.8-21.9 Violated in 20 structures by 11.36 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 2.5-2.8 3331=100, 3.2/3509=52...(34) Violated in 1 structures by 0.05 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 93 95 100 98 1.9-2.1 3591/3331=44...(18) QG2 ILE 100 + HA GLN 101 OK 91 92 100 99 3.1-3.6 1612/3.0=45...(23) QD1 LEU 122 - HA GLN 101 far 2 90 3 - 4.8-5.5 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.7-5.8 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: * QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 2.3-4.7 2.1/3331=99, 1752=96...(28) 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 = 0.91: * QD1 LEU 96 + HG2 GLN 101 OK 91 93 98 100 4.3-4.6 4092/1.8=64, 3.2/4096=60...(28) QD1 LEU 96 - QG GLN 105 far 11 61 18 - 4.8-6.5 Violated in 20 structures by 0.57 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 3.2-3.5 3596=52, 3591/3503=33...(15) QQG VAL 104 + QG GLN 105 OK 54 62 100 87 2.3-3.9 3600/2.1=50, 3601/3.5=35...(8) QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.5-6.1 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.9-7.7 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.6-8.6 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 7.1-7.8 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 7.7-7.9 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.1-9.9 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 8.2-10.1 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 9.3-10.1 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 4.1-6.5 2.1/3503=98, 3.2/4096=90...(23) QD2 LEU 96 - QG GLN 105 far 2 70 3 - 6.5-8.6 Violated in 19 structures by 1.04 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.5-3.8 3331/3.0=80, 3513/1.8=76...(35) 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 2 assignments used, quality = 0.90: * QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 3.6-4.6 2.1/3506=94, 4064/1.8=83...(34) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 79 92 100 85 4.1-4.3 728/738=33, 1.9/3501=33...(10) HB2 LEU 93 - HA GLN 101 far 0 83 0 - 6.4-6.6 HG LEU 122 - HA GLN 101 far 0 90 0 - 7.6-8.1 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.8-8.1 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.9-10.6 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 2.9-3.1 3.2/3331=61, 3339=54...(31) QG ARG 108 - HA GLN 101 far 0 97 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.4-2.5 3.0=97, 437/1.8=69...(16) QG GLN 105 - HB3 GLN 101 far 11 60 18 - 4.0-6.0 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.6-5.7 HB2 PRO 58 - HB3 GLU 425 far 0 50 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 2 out of 11 assignments used, quality = 0.92: * HB3 LEU 96 + HB3 GLN 101 OK 76 76 100 100 3.6-4.3 3.2/3513=36, ~4096=31...(29) QQG VAL 104 + HB3 GLN 101 OK 67 71 100 95 4.1-4.3 3596/3511=34...(16) QD2 LEU 122 - HB3 GLU 125 far 6 36 18 - 4.4-10.0 QG2 ILE 100 - HB3 GLN 101 far 2 100 3 - 5.1-5.4 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 6.4-6.5 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.4-6.9 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 6.4-10.8 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 7.8-11.8 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.8-12.9 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 8.7-9.3 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 8.7-12.1 Violated in 19 structures by 0.17 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.7-4.9 3331/3.0=81, 4062/1.8=81...(29) Violated in 20 structures by 0.14 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.85: * QD2 LEU 96 + HB3 GLN 101 OK 85 85 100 100 4.7-6.0 2.1/3513=93, 4060/1.8=84...(28) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 9.4-13.7 Violated in 19 structures by 0.36 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): 3 out of 12 assignments used, quality = 1.00: QG2 ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.2-4.6 1612=68, 1677/3535=46...(15) * HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 1.9-2.8 3512/1.8=42, 3.2/3506=42...(35) QQG VAL 104 + HB2 GLN 101 OK 69 71 100 97 3.9-4.1 3596/437=39, 3512/1.8=37...(16) QD2 LEU 122 - HB2 GLU 125 far 2 44 5 - 5.1-9.9 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.5-5.6 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.2-6.7 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.3-10.8 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 7.1-12.0 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.7-13.3 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 8.0-12.0 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 8.6-9.2 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 far 0 100 0 - 7.1-7.2 HA PRO 97 - QG GLN 105 far 0 71 0 - 8.5-10.4 Violated in 20 structures by 2.51 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.40 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 96 + HA GLN 101 OK 97 97 100 100 5.2-5.3 462=96, 1188/3331=82...(14) HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.1-8.2 QD PHE 92 - HA GLN 101 far 0 99 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 103 + HA GLN 101 OK 100 100 100 100 4.0-4.1 486/738=60, 242/5.0=53...(14) H ILE 100 + HA GLN 101 OK 99 99 100 99 5.1-5.2 3532/3.0=49, 244=47...(13) 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 4.1-4.2 475=100, 1197/3.0=88...(18) H ALA 95 - HA GLN 101 far 0 97 0 - 7.1-7.4 H LEU 122 - HA GLN 101 far 0 81 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: * H GLN 101 + HA GLN 101 OK 99 99 100 100 2.8-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.89: * H VAL 104 + HA GLN 101 OK 89 90 100 99 3.5-3.7 738=82, 725/3331=43...(12) Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 97 100 100 97 4.7-4.8 3532/1.8=67, 4.6/3531=55...(7) H ARG 103 + HB3 GLN 101 OK 95 99 100 96 4.6-5.0 4.5/1214=59, 4102/3.0=56...(7) 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 2.3-2.8 1214=97, 1213/1.8=96...(15) H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.7-8.2 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 2.7-2.8 4.1=77, 3535/1.8=76...(17) H GLY 127 - HB3 GLU 125 lone 0 51 48 1 2.2-7.6 H GLN 59 - HB3 GLU 425 far 0 51 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.96: H ILE 100 + HB2 GLN 101 OK 95 100 100 95 4.7-4.8 4.6/3535=45, 4.1/1612=36...(10) H ARG 103 + HB2 GLN 101 OK 33 99 35 94 5.4-5.6 4.5/1213=50, 4102/3.0=43...(8) H ILE 100 - HB2 GLU 125 far 0 84 0 - 9.8-17.2 Violated in 20 structures by 0.41 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.96: * H ALA 102 + HB2 GLN 101 OK 96 96 100 100 3.6-3.9 1213=96, 1214/1.8=86...(16) H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.6-9.0 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 3 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 far 8 83 10 - 3.3-8.9 H GLY 121 - HB2 GLU 125 far 5 62 8 - 3.6-9.8 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.9-6.1 Violated in 19 structures by 1.35 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.78: * H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.3-2.4 1135/1.8=66, 4.1=66...(21) H GLY 127 - HB2 GLU 125 far 8 44 18 - 3.7-7.9 H GLN 59 - HB2 GLU 425 far 0 44 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 2.9=100 HZ2 TRP 72 + HA LEU 86 OK 25 67 40 95 4.3-6.1 191/3.0=47, 193/827=43...(12) H ILE 100 - HA ARG 103 far 0 100 0 - 7.1-7.4 QE PHE 47 - HA LEU 386 far 0 63 0 - 8.6-8.9 QE PHE 47 - HA LEU 86 far 0 63 0 - 9.6-11.8 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 LEU 73 - HA LEU 86 far 0 54 0 - 8.9-10.8 H ALA 115 - HA LEU 86 far 0 38 0 - 9.2-9.7 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 7 assignments used, quality = 1.00: * HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.3-7.3 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 6.9-10.8 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.6-9.9 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.5-11.2 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 8.7-9.5 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.9-9.2 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 = 1.00: * QG2 ILE 100 + HB2 ARG 103 OK 79 96 98 85 3.1-4.8 3.2/3455=24, 3554/3.0=20...(14) QD1 LEU 122 + HB2 ARG 103 OK 77 85 100 91 1.9-2.8 4007/3.4=31, 4015/1.8=24...(17) QQG VAL 104 + HB2 ARG 103 OK 75 90 95 87 3.7-5.0 3.3/3569=38, 3578/3.0=38...(12) QD2 LEU 122 + HB2 ARG 103 OK 71 83 100 86 3.3-4.1 4011/1.8=27, 4008/3.4=23...(16) QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.8-6.7 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.5-7.7 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 5 assignments used, quality = 1.00: * HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 3.3-3.8 443/3.0=62, 4.2=57...(16) HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 5.5-7.0 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.6-8.4 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.7-9.2 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 7.9-9.8 Violated in 19 structures by 0.18 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.3-4.0 3544/1.8=73, 443/448=70...(15) * HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.7-3.7 827/2.1=78, 4.3=55...(15) HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 5.4-7.0 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.5-9.4 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 7.5-9.9 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 2 out of 8 assignments used, quality = 0.81: * QD1 LEU 122 + QD ARG 103 OK 59 65 100 90 1.9-3.4 2.1/4008=36, 4007=33...(19) QD2 LEU 122 + QD ARG 103 OK 54 63 100 86 1.9-3.1 2.1/4007=45, 4008=29...(15) QG2 ILE 100 - QD ARG 103 far 0 100 0 - 4.8-5.4 QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.9-5.6 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.8-7.0 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 6.2-7.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 8.5-9.0 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 10.0-11.6 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 7 assignments used, quality = 0.99: * QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 HA LEU 73 - HG LEU 86 far 5 53 10 - 4.2-6.1 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.3-8.1 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.2-7.9 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 7.8-10.2 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 9.8-10.7 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.96: * HA ILE 100 + HG2 ARG 103 OK 96 97 100 98 3.6-4.4 3549/1.8=64, 3455/3.0=53...(15) QA GLY 121 - HG2 ARG 123 far 2 67 3 - 5.0-7.5 HB3 SER 111 - HG LEU 86 far 0 63 0 - 6.1-8.7 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 6.1-8.7 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.5-9.8 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.5-8.7 HB3 SER 79 - HG LEU 86 far 0 65 0 - 8.7-13.7 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 9.1-11.7 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.4-10.8 Violated in 16 structures by 0.31 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: * HA ILE 100 + HG3 ARG 103 OK 99 100 100 100 2.4-4.4 3548/1.8=83, 3455/3.0=64...(12) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 6.2-9.0 Violated in 1 structures by 0.01 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.99: * QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 poor 11 54 20 - 3.9-7.2 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.3-9.7 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 7.8-10.7 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.9-10.3 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.97: HA ILE 100 + QD ARG 103 OK 93 100 95 98 4.1-5.1 3548/2.5=50, 3549/2.5=44...(16) * HA ARG 46 + QD ARG 46 OK 56 61 100 93 2.8-3.6 4.4=45, 52/2.1=42...(7) HA GLN 71 - QD ARG 46 far 0 55 0 - 7.6-8.9 Violated in 11 structures by 0.02 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: * HA ARG 103 + QD ARG 103 OK 99 99 100 100 2.5-3.2 445=85, 3544/2.5=67...(15) HA GLU 99 - QD ARG 103 far 0 76 0 - 5.9-6.9 HA LEU 118 - QD ARG 103 far 0 87 0 - 6.4-7.3 HA PRO 98 - QD ARG 103 far 0 95 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 3 out of 14 assignments used, quality = 0.98: QG2 ILE 100 + HG3 ARG 103 OK 88 100 100 88 3.9-4.7 3.2/3549=36, ~3548=24...(13) QD1 LEU 122 + HG3 ARG 103 OK 57 65 100 87 1.9-3.3 3546/2.5=32, ~4008=19...(16) QD2 LEU 122 + HG3 ARG 103 OK 52 63 100 83 2.8-3.8 3546/2.5=29, ~4007=26...(13) ! QD1 ILE 100 - HG3 ARG 123 poor 19 86 25 88 2.2-5.1 4039/2.5=54, 2729/2.5=43...(8) QG2 ILE 100 - HG3 ARG 123 far 17 98 18 - 3.8-6.3 QQG VAL 104 - HG3 ARG 103 far 4 73 5 - 3.8-5.6 QD1 LEU 122 - HG3 ARG 123 far 3 61 5 - 4.4-6.4 QD2 LEU 122 - HG3 ARG 123 far 0 59 0 - 5.1-6.8 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.2-8.4 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.6-6.9 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.3-10.3 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.4-8.2 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 7.7-9.4 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 5 out of 15 assignments used, quality = 1.00: QD1 ILE 100 + HG2 ARG 123 OK 86 97 100 89 2.4-3.9 4039/2.5=49, 2729/2.5=41...(10) QD1 LEU 122 + HG2 ARG 103 OK 86 96 100 90 1.9-3.8 4007/2.5=37...(16) * QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 51 95 65 83 2.3-4.8 4008/2.5=29, ~4007=22...(13) QG2 ILE 100 + HG2 ARG 123 OK 22 78 48 60 3.9-6.1 3.2/631=18, ~4039=15...(9) QD1 LEU 122 - HG2 ARG 123 far 4 90 5 - 4.4-7.2 QG2 ILE 100 - HG2 ARG 103 far 4 85 5 - 4.0-5.7 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.8-5.6 QD2 LEU 122 - HG2 ARG 123 far 0 89 0 - 5.4-7.9 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 6.2-7.4 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 6.8-10.8 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 7.1-8.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 7.7-9.6 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 7.9-12.2 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 4 out of 11 assignments used, quality = 1.00: * QD1 LEU 122 + HB3 ARG 103 OK 89 96 100 93 2.3-3.2 4007/3.4=38, 2.1/4011=26...(17) QQG VAL 104 + HB3 ARG 103 OK 86 98 100 88 3.8-4.7 3578/3.0=45, 3.3/3567=33...(11) QD2 LEU 122 + HB3 ARG 103 OK 86 95 100 91 2.8-4.0 4008/3.4=29, 4011=29...(16) QG2 ILE 100 + HB3 ARG 103 OK 74 85 100 87 3.3-4.8 ~3455=26, 3543/1.8=19...(14) QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 5.7-7.3 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.2-8.4 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.6-9.1 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.4-9.4 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 7.6-10.1 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.5-9.7 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 5 assignments used, quality = 0.88: * HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.4-3.0 3.0=100 HB3 LEU 89 + HA LEU 86 OK 60 68 100 87 4.0-4.7 1886=52, 1.8/1888=43...(5) HB3 LEU 62 - HA LEU 386 far 0 45 0 - 9.8-10.9 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 102 + HA ARG 103 OK 91 100 100 91 3.9-3.9 242/2.9=74, 3593/3578=27...(6) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.7-7.0 Violated in 15 structures by 0.01 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 2 out of 12 assignments used, quality = 0.78: * QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.0-3.8 827=99, 2.1/825=42...(14) QD1 LEU 122 + HA ARG 103 OK 28 85 48 70 4.2-4.9 4007/3552=25...(10) QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.6-4.7 QD2 LEU 122 - HA ARG 103 far 0 83 0 - 4.9-5.7 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.7-6.0 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.9-6.3 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.6-7.9 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.1-8.4 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.0-12.8 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 9.2-13.8 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.7-10.0 Violated in 4 structures by 0.10 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.97: * H ARG 103 + QD ARG 103 OK 97 97 100 100 4.1-4.5 2.9/3552=70, 3568/3.4=63...(17) H ILE 100 - QD ARG 103 far 0 100 0 - 6.3-7.3 H TRP 72 - QD ARG 46 far 0 75 0 - 7.5-8.3 QE PHE 47 - QD ARG 46 far 0 97 0 - 9.0-9.3 Violated in 19 structures by 0.16 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 4.1-4.9 729=79, 3.6/3552=67...(13) H GLY 121 - QD ARG 103 far 0 97 0 - 7.0-8.2 H GLU 41 - QD ARG 46 far 0 88 0 - 7.3-7.7 H ARG 124 - QD ARG 103 far 0 71 0 - 8.1-9.8 H LEU 73 - QD ARG 46 far 0 87 0 - 9.1-10.0 H ARG 70 - QD ARG 46 far 0 87 0 - 9.1-9.8 Violated in 19 structures by 0.37 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.96: * H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.9-4.1 2.9/3544=65, 1963/2.5=55...(15) H ILE 100 + HG3 ARG 103 OK 71 93 83 93 4.7-7.2 3.0/3549=52, ~3548=37...(10) H ILE 100 - HG3 ARG 123 far 0 89 0 - 6.9-9.9 H ARG 103 - HG3 ARG 123 far 0 81 0 - 9.5-12.3 Violated in 1 structures by 0.01 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: * H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-3.4 3565/1.8=79, 4048/2.5=79...(10) H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.8-9.9 H ARG 123 - HG3 ARG 103 far 0 97 0 - 7.1-8.8 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.93: * H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.4-4.5 3.9/448=65, 1963/2.5=59...(14) HZ2 TRP 72 + HG LEU 86 OK 53 60 90 100 2.0-5.6 194/2.1=65, 193/2.1=63...(14) HH2 TRP 72 - HG LEU 86 poor 13 44 30 - 4.4-7.7 H ILE 100 - HG2 ARG 103 far 5 93 5 - 5.3-6.5 H ILE 100 - HG2 ARG 123 far 0 87 0 - 7.0-8.7 QE PHE 47 - HG LEU 86 far 0 63 0 - 7.7-11.5 QE PHE 47 - HG LEU 386 far 0 63 0 - 9.3-10.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 9.3-12.0 HH2 TRP 72 - HG LEU 386 far 0 44 0 - 9.5-10.4 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 5 assignments used, quality = 0.91: * H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.0-4.4 4048/2.5=75, 4043/1.8=73...(11) H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.2-10.8 H ARG 123 - HG2 ARG 103 far 0 97 0 - 7.4-9.9 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.1-10.6 H ALA 61 - HG2 ARG 423 far 0 62 0 - 10.0-11.4 Violated in 2 structures by 0.05 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-3.6 3.9=83, 3568/1.8=76...(18) H ILE 100 - HB3 ARG 103 far 5 100 5 - 4.8-7.2 H TRP 72 - QB ARG 46 far 0 55 0 - 7.0-7.6 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.3-7.4 H GLU 67 - QB ARG 46 far 0 29 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.6-3.4 3569/1.8=75, 4.7=62...(13) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.1-4.0 4.0=97, 1339/2.5=46...(8) H GLY 121 - HB2 ARG 124 far 4 41 10 - 5.1-8.0 H ARG 70 - QB ARG 46 far 0 52 0 - 7.8-8.2 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.9-8.5 H GLU 41 - QB ARG 46 far 0 53 0 - 8.2-8.8 H LEU 73 - QB ARG 46 far 0 52 0 - 8.5-9.2 H ARG 124 - HB3 ARG 103 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 3.9=77, 3566/1.8=70...(18) H ILE 100 - HB2 ARG 103 far 10 100 10 - 5.0-5.8 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.3-3.9 3.6/443=67, 4.7=63...(13) H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.9-9.2 H ARG 124 - HB2 ARG 103 far 0 71 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.98: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.8-4.8 3578/2.6=88, 2.9/3572=62...(13) HA LEU 118 + HA VAL 104 OK 73 73 100 99 5.7-6.2 4.1/3941=70, 3.0/3586=69...(10) HA GLU 99 - HA VAL 104 far 0 89 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.1-3.2 488=100, 1.7/489=97...(13) QD PHE 92 - HA VAL 104 far 0 87 0 - 8.7-9.0 HZ PHE 92 - HA VAL 104 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.2-5.3 486/3.0=97, 495/3.6=77...(9) H ILE 100 - HA VAL 104 far 0 100 0 - 8.7-9.0 Violated in 20 structures by 0.09 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 1.9-2.5 489=100, 1.7/488=81...(14) * H GLN 107 + HA VAL 104 OK 80 81 100 99 3.2-3.5 528=68, 1235/2.6=64...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.97: * H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 8.3-8.9 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 2 assignments used, quality = 0.96: * H VAL 104 + HB VAL 104 OK 96 97 100 100 2.6-2.7 728=97, 3582/1.9=59...(8) H GLY 121 - HB VAL 104 far 0 97 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.9-4.1 1219/1.9=88, 637/728=75...(11) Violated in 19 structures by 0.07 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.92: HA ARG 103 + QQG VAL 104 OK 92 93 100 99 4.6-4.7 4.4=69, 3.6/3582=47...(15) HA LEU 118 - QQG VAL 104 far 7 73 10 - 5.3-5.6 HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.4-6.5 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.8-7.0 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.7-10.0 Violated in 20 structures by 0.76 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 98 5.2-5.4 1188/3591=79...(8) * QD PHE 92 + QQG VAL 104 OK 95 98 100 97 4.7-5.0 148/3591=76, 2.2/3580=69...(4) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 3.9-4.6 ~489=55, 488/2.6=50...(11) HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 7.6-8.5 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 4.4-4.8 165/3591=84, 167/3592=65...(4) QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.2-9.7 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 1 assignment used, quality = 1.00: * H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.9-2.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-1.9 3.3=99, 728/1.9=78...(15) H ALA 115 + QQG VAL 104 OK 28 81 100 34 4.0-4.3 3.1/1681=14, 3356/3591=9...(7) H GLY 121 - QQG VAL 104 far 0 100 0 - 7.0-7.4 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.4-3.5 486/3.3=85, 2.9/3578=78...(19) H ILE 100 + QQG VAL 104 OK 91 100 100 91 5.5-5.8 284/3592=47, ~737=35...(10) Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.04 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.5-4.1 489/2.6=80, 1238/1.9=68...(14) * H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.7-3.9 528/2.6=83, 1235=65...(10) H SER 111 + QQG VAL 104 OK 35 83 100 42 5.2-5.3 1263/1681=16...(6) Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - QQG VAL 104 far 0 89 0 - 7.0-7.5 Violated in 20 structures by 2.11 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 3.5-3.9 3.2/3941=80, 3.2/3938=67...(10) 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 1 assignment used, quality = 0.00: QG GLU 99 - HA VAL 104 far 0 99 0 - 8.8-9.5 Violated in 20 structures by 4.88 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 2.2-4.5 2.7/489=73, 2.7/488=72...(11) 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 = 0.97: * QD1 LEU 96 + HB VAL 104 OK 97 100 98 100 3.3-3.5 3591/1.9=93, 725/728=50...(11) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.8-8.9 Violated in 1 structures by 0.08 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: * QD1 LEU 96 + HA VAL 104 OK 97 100 98 100 5.2-5.4 3591/2.6=100...(8) Violated in 19 structures by 0.26 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 96 + QQG VAL 104 OK 96 100 100 96 2.0-2.4 3589/1.9=42, 2.1/3592=37...(20) Violated in 1 structures by 0.05 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 2.0-4.3 2.1/3591=94, ~3589=52...(16) Violated in 6 structures by 0.02 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 102 + QQG VAL 104 OK 91 100 100 91 4.6-4.7 2.1/1586=44...(12) * HB3 LEU 118 + QQG VAL 104 OK 73 92 100 79 4.0-4.3 3586/2.6=27, 1.8/3595=22...(11) Violated in 20 structures by 0.54 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 4 out of 7 assignments used, quality = 1.00: * HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 + QQG VAL 104 OK 62 90 85 80 4.1-4.3 3.0/3596=26, 3.0/3597=17...(16) HB2 ARG 103 + QQG VAL 104 OK 39 60 95 68 3.7-5.0 3.0/3578=27, 3569/3.3=15...(11) HB2 PRO 109 + QQG VAL 104 OK 23 73 100 31 3.8-4.0 3.0/3597=14, 2.3/3595=8...(7) QB ARG 123 - QQG VAL 104 far 0 99 0 - 7.5-8.8 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 8.2-8.3 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 9.0-15.3 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 4 out of 10 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 97 99 100 97 3.2-3.7 1216/1219=51...(11) HB2 LEU 118 + QQG VAL 104 OK 66 85 100 78 3.2-3.6 1.8/3593=29, ~3586=22...(12) HG2 PRO 109 + QQG VAL 104 OK 42 100 100 42 3.2-3.3 2.3/3597=24, ~3598=10...(6) QB GLU 114 + QQG VAL 104 OK 22 96 100 23 4.3-4.7 4.0/3582=8, 5.0/1681=7...(5) HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 6.5-7.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 7.0-7.4 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.4-7.7 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.1-9.7 QB GLN 59 - QQG VAL 404 far 0 99 0 - 9.2-9.9 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 9.3-9.4 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 5 assignments used, quality = 0.98: * HG2 GLN 101 + QQG VAL 104 OK 98 100 100 98 3.2-3.5 3504=59, 3503/3591=51...(15) HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 6.6-7.3 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 6.7-7.0 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 8.2-8.4 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 9.7-11.0 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 = 0.96: * HA GLN 101 + QQG VAL 104 OK 86 87 100 99 1.9-2.1 738/3.3=46, 3500/3591=44...(18) HD3 PRO 109 + QQG VAL 104 OK 71 83 100 85 1.9-2.1 3.8/3617=49, 4.8/3629=30...(10) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.93: * HA GLN 101 + HB VAL 104 OK 85 87 100 98 4.1-4.3 738/728=66, 3597/1.9=48...(11) HD3 PRO 109 + HB VAL 104 OK 52 83 100 63 4.6-4.9 3597/1.9=39, 516/3577=18...(7) HA GLN 101 - HB3 PRO 98 far 0 58 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.38 A): 1 out of 12 assignments used, quality = 0.44: QD1 LEU 93 + QG GLN 105 OK 44 68 75 86 3.5-5.8 1224/2.9=37, 1230/2.9=24...(10) QD1 LEU 93 - HG2 GLN 101 poor 8 39 20 - 4.6-5.4 ! HB3 LEU 96 - HG2 GLN 101 far 2 62 3 - 4.3-5.3 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 5.5-6.1 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.7-6.9 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.9-7.7 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.4-8.5 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 7.3-7.8 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 7.7-7.9 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 8.0-9.2 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.1-9.9 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 9.8-10.3 Violated in 20 structures by 1.10 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.56: * QQG VAL 104 + QB GLN 105 OK 56 60 100 94 3.2-3.7 3.7/1216=49, 3.3/3604=37...(11) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.5-7.1 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.3-8.3 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 8.1-8.3 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.8-9.4 Violated in 4 structures by 0.06 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.95: QQG VAL 104 + HA GLN 105 OK 95 100 100 96 3.0-3.0 1219/2.9=60, 4.9=37...(10) QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.4-7.7 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 7.7-8.7 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 9.1-10.0 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 2.1-2.5 1216=99, 3.7/3600=39...(10) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.86: H VAL 104 + QB GLN 105 OK 86 89 100 97 4.3-4.8 494/1216=79, 3.3/3600=71...(5) Violated in 20 structures by 0.24 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 2 out of 2 assignments used, quality = 0.99: * H GLN 105 + QG GLN 105 OK 98 99 100 99 2.1-3.7 1216/2.1=85, 2.9/460=64...(11) H GLN 105 + HG2 GLN 101 OK 56 65 100 86 4.3-4.7 1215=43, 1219/3596=25...(11) Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.74: QG GLN 105 + QA GLY 106 OK 74 87 100 85 4.7-5.2 460/4.6=52, 2.1/461=27...(7) HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.0-8.4 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.8-9.4 Violated in 7 structures by 0.05 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 2 out of 10 assignments used, quality = 0.76: * HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.0-4.4 4003=99, 1324/2.9=91...(16) HB3 ARG 103 + QA GLY 106 OK 24 73 93 35 5.6-6.8 ~530=32, 3556/3609=4 HB3 GLU 125 - QA GLY 121 lone 1 69 85 1 2.0-8.0 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.9-7.3 HG LEU 118 - QA GLY 121 far 0 69 0 - 7.0-7.3 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.3-8.3 HB VAL 104 - QA GLY 121 far 0 43 0 - 8.2-8.7 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.9-9.4 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 9.0-9.4 HG LEU 122 - QA GLY 106 far 0 99 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.7 1327/2.9=93, 3.0/4003=83...(16) HG12 ILE 100 - QA GLY 121 far 2 61 3 - 6.8-7.4 Violated in 20 structures by 0.28 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 9 assignments used, quality = 1.00: * QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.9-5.1 1235/2.9=80, 3601/4.6=65...(11) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 5.1-5.5 2.1/4003=91, 3995/2.9=90...(16) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.0-4.1 2.1/4003=91, 3991/2.9=83...(16) QG2 ILE 100 + QA GLY 121 OK 32 55 100 59 6.0-6.4 1676/2.5=33, 1675/2.9=31 QD1 ILE 100 - QA GLY 121 far 2 70 3 - 6.6-7.3 QD1 LEU 122 - QA GLY 106 far 0 95 0 - 6.8-8.1 QD2 LEU 122 - QA GLY 106 far 0 93 0 - 7.2-8.6 QQG VAL 104 - QA GLY 121 far 0 65 0 - 7.4-7.7 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.9=100 HE21 GLN 107 + QA GLY 106 OK 57 87 70 94 3.9-6.0 506=52, 1.7/503=48...(7) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 7.4-8.4 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 1 assignment used, quality = 0.70: * H LEU 122 + QA GLY 121 OK 70 70 100 100 2.7-2.9 2.9=100 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 4 assignments used, quality = 0.66: * H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 lone 1 39 80 2 3.4-5.4 1340/3609=1 H VAL 104 - QA GLY 106 far 0 98 0 - 5.6-6.2 H VAL 104 - QA GLY 121 far 0 66 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.5-4.7 597/2.5=96, 594/2.9=73, ~614=42 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 5 assignments used, quality = 1.00: * QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.9-3.2 3935=99, 2.1/3933=70...(12) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 3.1-3.8 3933=97, 2.1/3935=74...(11) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.8-7.6 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.3-7.8 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.2-11.3 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 = 0.68: * HD3 PRO 109 + QB GLN 107 OK 68 73 100 93 3.1-4.7 529/3.4=65, 3709/4.0=40...(7) Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.24 A): 1 out of 9 assignments used, quality = 0.30: QQG VAL 104 + HA ARG 108 OK 30 57 100 53 3.9-4.1 3629/3.4=36, 3597/3.8=16 QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.1-5.7 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 6.6-7.5 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 7.9-9.4 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 8.1-9.4 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 9.2-10.1 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 9.3-9.9 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 9.4-10.6 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 9.7-10.8 Violated in 20 structures by 0.81 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.8-3.5 3936=69, 3935/2.1=62...(15) QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 2.3-3.9 3934=67, 3933/2.1=57...(13) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 6.0-8.4 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.3-7.9 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 0 63 0 - 6.3-8.4 Violated in 20 structures by 3.38 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 2.2-2.8 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-3.1 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.20: H LEU 118 + QB GLN 107 OK 20 89 25 92 6.0-7.2 3921/3935=72, 3916/3933=72 H GLU 114 - QB GLN 107 far 0 81 0 - 8.2-9.2 Violated in 20 structures by 1.63 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 3 out of 6 assignments used, quality = 1.00: * H GLN 107 + HA GLN 107 OK 100 100 100 100 2.9-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 80 85 100 94 4.1-4.8 2.7/1424=63, 508=46...(7) H GLN 107 + HA ARG 108 OK 57 60 100 95 4.1-4.9 491/3.0=59, 1235/3617=43...(10) H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.3 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.2-7.3 H SER 111 - HA GLN 107 far 0 95 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-2.6 2.7=100 * H GLN 107 + QG GLN 107 OK 94 95 100 100 1.8-3.7 1232=94, 1233/2.1=73...(12) H SER 111 - QG GLN 107 far 0 81 0 - 7.3-9.6 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 2.3-2.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.73 A): 0 out of 1 assignment used, quality = 0.00: H GLY 57 - HG3 GLN 64 far 0 99 0 - 9.0-9.9 Violated in 20 structures by 5.54 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.25: QQG VAL 104 + QG ARG 108 OK 25 96 33 80 5.1-5.8 3617/3.4=62...(3) QD2 LEU 86 - QG ARG 108 far 0 99 0 - 8.5-11.9 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 9.8-10.9 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 9.9-11.6 Violated in 20 structures by 1.57 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.32: HA GLN 105 + QG ARG 108 OK 32 87 40 91 3.9-7.3 3637/2.5=72...(3) HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.5-10.9 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.1-11.2 Violated in 19 structures by 1.37 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.4 3.4=100 HA GLN 107 - QG ARG 108 poor 14 97 25 56 3.8-6.1 3647/2.5=22, 3648/2.5=22...(6) HB2 SER 111 - QG ARG 108 far 0 99 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 1 out of 9 assignments used, quality = 0.62: * QQG VAL 104 + HA ARG 108 OK 62 96 100 64 3.9-4.1 3629/3.4=49, 3597/3.8=20 QQG VAL 104 - HA GLN 107 far 8 54 15 - 5.1-5.7 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 6.6-7.5 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 7.9-9.4 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 8.1-9.4 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 9.2-10.1 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 9.3-9.9 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 9.4-10.6 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 9.7-10.8 Violated in 20 structures by 0.33 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 2.1-4.2 1273/1.8=66, 3.0/3644=60...(6) HA GLN 107 - HD2 ARG 108 far 7 97 8 - 3.8-8.0 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.9-12.9 Violated in 4 structures by 0.05 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 2.0-4.3 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 14 97 15 - 2.5-7.9 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 7.5-12.7 Violated in 3 structures by 0.01 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - HD3 ARG 108 poor 17 73 35 68 4.2-7.5 3632/2.5=59, 500/6.4=22 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 8.6-13.3 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 9.6-13.8 Violated in 20 structures by 1.98 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 11 73 15 - 4.6-7.3 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.1-13.2 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 9.7-13.9 Violated in 20 structures by 2.03 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 - 5.2-6.9 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 9.4-13.6 Violated in 20 structures by 2.98 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 2 96 3 - 5.1-6.9 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 9.8-14.1 Violated in 20 structures by 2.67 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 2.1-4.1 4.0=80, 1.8/3642=74...(6) Violated in 3 structures by 0.04 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: * HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.0-4.2 4.0=80, 1.8/3641=74...(6) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.7-12.3 Violated in 7 structures by 0.09 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.0-4.1 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 2.0-3.7 4.0=72, 3635/3.0=52...(6) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.7-9.8 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.0-12.6 Violated in 3 structures by 0.02 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 5.8-6.0 Violated in 20 structures by 2.11 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.7-6.1 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 5.9-9.5 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 5.9-9.1 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 7.4-8.2 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.1-11.4 QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 9.2-10.8 Violated in 20 structures by 1.34 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 67 97 98 71 4.4-5.6 3648/1.8=31, 1275=23...(7) HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 63 97 98 67 4.0-5.7 3647/1.8=30, 1276=16...(7) HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 108 + QG ARG 108 OK 99 99 100 100 2.7-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD3 ARG 108 far 0 85 0 - 8.7-11.7 Violated in 20 structures by 5.39 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.18 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; 4.66 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD2 ARG 108 far 0 85 0 - 8.9-11.3 Violated in 20 structures by 5.53 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.79: * H ARG 74 + HG2 ARG 70 OK 79 79 100 99 3.2-5.2 2604/1.8=67, 314/4.1=61...(8) Violated in 9 structures by 0.26 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; 4.11 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.8 3.0=100 * H ARG 108 + HA GLN 107 OK 61 61 100 100 2.3-3.5 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 2.8-3.3 71=100, 266/2.1=90...(7) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 3 assignments used, quality = 0.93: * 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 72 74 100 98 3.4-3.8 910/2332=56, 908/2349=52...(10) H LEU 93 - HA ARG 108 far 0 97 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.63: * H LEU 65 + HA ALA 61 OK 63 63 100 100 4.0-4.8 207=84, 4.3/2332=59...(8) H CYS 69 - HA ALA 61 far 0 46 0 - 9.4-10.6 HE ARG 44 - HA ARG 108 far 0 85 0 - 9.7-12.8 Violated in 4 structures by 0.02 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: * HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 4.1-4.1 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): 2 out of 3 assignments used, quality = 0.99: * HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.3 2.3=100 HB2 ARG 108 + HD3 PRO 109 OK 85 100 100 85 4.9-5.0 4.6=56, 3669/1.8=37...(5) HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.97: HB2 ARG 108 + HD2 PRO 109 OK 83 99 100 83 4.1-4.8 4.6=54, 3.9/3706=36...(5) * HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.7-2.7 2.3=100 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + HD3 PRO 109 OK 96 100 100 96 4.6-5.2 ~3940=46, ~3689=36...(13) QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 2.7-3.1 3689/3.0=70, 3940/1.8=62...(14) * QD1 LEU 93 + HD3 PRO 109 OK 71 76 100 94 3.9-4.7 3275=51, 2.1/3276=42...(11) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.3-7.9 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.6-10.5 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 1686/1.8=90, 3686/3.0=83...(20) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.0-3.0 2.3=100 QB GLU 114 + HD3 PRO 109 OK 88 100 100 89 4.5-5.0 3856/3.6=45, 3680/2.3=37...(9) QB GLN 105 - HD3 PRO 109 far 0 93 0 - 5.6-6.5 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 5.8-6.4 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 - 8.6-9.4 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.7-9.9 Violated in 20 structures by 4.55 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 4.2-4.6 1686=93, 3686/3.0=84...(16) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.94: * QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 4.2-4.5 3689/3.0=69, 3940=63...(12) QD1 LEU 93 + HD2 PRO 109 OK 68 76 100 90 3.2-4.0 3275/1.8=48, ~3276=40...(9) QD2 LEU 118 - HD2 PRO 109 far 0 100 0 - 6.0-6.5 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 8.3-8.8 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.9-10.4 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 10.0-12.3 Violated in 1 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 2.3-2.3 2.3=100 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 5.1-5.4 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.7-6.6 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 7.4-8.0 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 - 9.0-9.8 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.2-9.5 Violated in 20 structures by 4.75 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 + HG3 PRO 109 OK 86 100 100 86 4.0-4.2 477/2.3=33, 3856/3.8=29...(10) HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.6-6.1 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.8-7.2 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.2-8.6 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 2 out of 7 assignments used, quality = 0.95: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 2.8-3.2 3689/2.3=75, 3940/2.3=50...(14) * QD1 LEU 93 + HG3 PRO 109 OK 72 76 100 94 2.3-3.7 3270=49, 3275/2.3=39...(12) QD2 LEU 118 - HG3 PRO 109 far 12 100 13 - 4.8-5.2 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.8-7.3 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.5-8.8 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.7-9.2 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 9.9-12.3 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 4.0-4.0 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 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 118 + HB3 PRO 109 OK 93 97 100 96 3.4-3.7 ~3689=53, ~3924=34...(14) * QD1 LEU 118 + HB3 PRO 109 OK 65 65 100 99 2.1-2.5 3689/1.8=90, 3940/3.0=36...(10) QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 7.5-8.0 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 9.3-9.5 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 9.8-12.5 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 2.9-3.0 1284/1283=66...(17) HG LEU 62 - HB3 PRO 409 far 0 87 0 - 9.9-11.3 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 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 1 out of 9 assignments used, quality = 0.54: * QD1 LEU 118 + HB2 PRO 109 OK 54 65 100 83 3.6-4.0 3681/2.3=23, 3940/3.0=23...(12) QD2 LEU 118 - HB2 PRO 109 far 0 97 0 - 4.7-4.9 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 5.2-13.2 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.6-13.8 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 7.1-15.3 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 8.2-15.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.2-8.5 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 8.3-11.0 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 8.4-8.9 Violated in 20 structures by 1.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 2 95 3 - 4.1-10.1 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.6-7.7 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 7.9-18.0 Violated in 20 structures by 3.31 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 6.8-7.2 HA ARG 103 - HB3 PRO 109 far 0 90 0 - 9.9-10.4 Violated in 20 structures by 1.92 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.78 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 126 far 0 78 0 - 6.5-15.5 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 7.6-20.8 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 8.3-8.6 HA LEU 86 - HB2 PRO 109 far 0 87 0 - 8.9-9.4 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 9.0-20.2 Violated in 20 structures by 3.57 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.96: * H GLY 110 + HA PRO 109 OK 96 97 100 100 3.6-3.6 560=93, 1255/2.3=43...(15) H GLU 113 - HA PRO 109 far 0 100 0 - 7.3-7.7 Violated in 20 structures by 0.27 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.85: * H GLY 110 + HB3 PRO 109 OK 85 85 100 100 3.9-4.0 4.3=100 H GLU 113 - HB3 PRO 109 far 0 98 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.99: * H GLY 110 + HB2 PRO 109 OK 97 97 100 100 2.9-3.1 4.3=100 H GLU 113 + HB2 PRO 109 OK 75 100 100 75 5.3-5.5 543/3704=61...(3) Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.78: * H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.5-3.8 3704/2.3=91, 3.0/3887=81...(21) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.5-6.6 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 3 assignments used, quality = 0.00: H VAL 104 - HG2 PRO 109 far 0 97 0 - 8.1-8.2 H VAL 104 - HG3 PRO 97 far 0 95 0 - 8.7-9.0 H ARG 124 - HG3 PRO 97 far 0 69 0 - 8.9-10.5 Violated in 20 structures by 2.94 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 3.9-3.9 1261=100, 553/2.3=92...(15) HE21 GLN 107 - HB3 PRO 109 poor 13 65 48 42 5.7-7.0 3915/3685=23...(4) H GLN 107 - HB3 PRO 109 far 2 100 3 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.95: * H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.8-3.0 3704/1.8=93, 1283=89...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.3-7.8 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 4 assignments used, quality = 1.00: * H SER 111 + HB2 PRO 109 OK 100 100 100 100 2.2-2.2 1261/1.8=97, 553/2.3=92...(14) HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 7.4-8.7 H GLN 107 - HB2 PRO 109 far 0 100 0 - 7.8-8.4 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 8.4-18.7 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 3 assignments used, quality = 0.95: * H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.8-3.0 3704/1.8=93, 1283=89...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.3-7.8 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.94: * H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.4-2.6 1283/1.8=74, 573/2.3=46...(22) H GLY 128 - HB3 PRO 126 far 8 78 10 - 4.4-8.2 H GLY 121 - HB3 PRO 126 far 0 97 0 - 5.8-13.5 H VAL 104 - HB2 PRO 109 far 0 99 0 - 8.8-9.0 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.5-19.2 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 = 1.00: * H ARG 108 + HD2 PRO 109 OK 100 100 100 100 3.2-3.8 4.8=84, 3709/1.8=72...(10) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: * H GLN 107 + HD2 PRO 109 OK 100 100 100 100 4.9-5.5 529/1.8=98, 491/3706=78...(5) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.7-4.9 1261/3.0=88, 1262/2.3=88...(9) HE21 GLN 107 + HD2 PRO 109 OK 22 85 48 54 6.2-7.4 3708/1.8=23...(4) Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: * H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.0-4.6 529=97, 491/4.8=74...(8) H SER 111 + HD3 PRO 109 OK 95 95 100 100 5.3-5.5 1261/3.0=88, 1262/2.3=88...(12) HE21 GLN 107 + HD3 PRO 109 OK 76 85 100 89 4.5-5.8 4.0/3616=51, 6.9/529=40...(9) Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.6-3.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 109 + HA2 GLY 110 OK 98 100 100 98 5.3-5.3 3693/2.9=78, 553/3.5=54...(7) HA GLU 41 - HA2 GLY 110 far 0 99 0 - 8.1-10.8 Violated in 20 structures by 1.14 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HA2 GLY 110 OK 98 98 100 100 4.0-4.2 3.8/3711=76, 2.3/3714=72...(9) * QB GLU 114 + HA2 GLY 110 OK 88 89 100 100 5.5-5.6 3857/3.5=78...(10) QB GLU 85 - HA2 GLY 110 far 0 68 0 - 8.7-9.9 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.4-10.2 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.7-9.8 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 3 assignments used, quality = 0.90: * QD1 LEU 89 + HA2 GLY 110 OK 90 93 100 97 3.5-4.6 3715/1.8=78, 3194/3.5=60...(5) QD2 LEU 93 - HA2 GLY 110 poor 18 100 33 56 5.2-6.5 1258/2.9=27, 1264/3.5=22...(4) QD1 LEU 45 - HA2 GLY 110 far 0 87 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 6.1-6.1 2.3/3711=96, 1261/3.5=87...(10) HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.7-8.9 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.0-10.0 Violated in 20 structures by 0.60 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.87: * QD1 LEU 89 + HA3 GLY 110 OK 87 93 100 93 4.3-5.5 3713/1.8=67, 3194/3.5=62...(4) QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.4-7.3 QD1 LEU 45 - HA3 GLY 110 far 0 87 0 - 8.0-12.9 Violated in 19 structures by 0.44 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 3.2-3.3 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; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.3-2.3 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: * H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.2-3.3 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.6-10.4 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 2.9-2.9 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 poor 20 60 33 - 4.0-5.7 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 110 - HB3 SER 111 poor 18 76 33 71 4.8-6.3 3.5/557=28, 3728/1.8=22...(8) Violated in 20 structures by 1.74 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + HB3 SER 111 OK 100 100 100 100 3.0-4.0 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 2.3-4.2 550/1.8=93, 545/3.0=66...(12) H GLY 110 + HB3 SER 111 OK 31 96 33 99 5.2-6.3 2.9/3722=80, 537/4.1=70...(9) H VAL 88 - HB3 SER 111 far 0 60 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 2 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 OK 27 90 35 86 4.7-5.8 3.6/550=37, 3.6/3734=36...(8) Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.71: * HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.2-4.6 1.8/3734=76, 4.6=66...(17) HA2 GLY 110 + HB2 SER 111 OK 28 90 33 96 4.9-6.2 3722/1.8=78, 3.5/554=57...(7) Violated in 8 structures by 0.10 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.3-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.7-4.7 HA ARG 108 - HA SER 111 far 0 99 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 3 assignments used, quality = 0.99: * HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.4-2.4 3.8=98, 1.8/3732=77...(19) HA2 GLY 110 + HA SER 111 OK 85 100 100 85 4.4-4.5 2.9/559=32, 3722/3.0=30...(8) HA GLU 113 - HA SER 111 far 0 81 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.8 3.0=100 HA PRO 112 + HA SER 111 OK 96 98 100 98 4.4-4.4 3.6/3732=50, 4.8=46...(12) HA PHE 92 - HA SER 111 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.5-2.6 3.8=87, 3733/3.0=47...(18) 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 2.0-3.5 3763/1.8=69, 4.6=64...(16) 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 2.0-3.6 3763=87, 3732/3.0=64...(16) Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + HB2 SER 111 OK 100 100 100 100 2.8-4.0 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): 2 out of 3 assignments used, quality = 1.00: * H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.3-4.0 550=100, 545/3.0=61...(6) H GLY 110 + HB2 SER 111 OK 30 96 33 98 5.2-6.4 537/554=71, ~3722=51...(7) H VAL 88 - HB2 SER 111 far 0 60 0 - 7.6-9.6 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 2.1-4.2 3193=76, 3194/2.9=46...(7) QD2 LEU 93 - HA SER 111 far 0 100 0 - 6.1-6.7 Violated in 14 structures by 0.21 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 4 out of 5 assignments used, quality = 0.99: * QB GLU 114 + HB3 SER 111 OK 86 95 100 91 3.7-5.2 3857/4.1=75, ~572=36...(5) HB2 PRO 112 + HB3 SER 111 OK 67 100 68 100 5.2-7.0 3.0/3733=87, ~3734=64...(16) HG2 PRO 109 + HB3 SER 111 OK 61 100 73 85 5.8-6.8 ~3740=60, 1260/4.1=39...(5) QB GLU 85 + HB3 SER 111 OK 35 78 100 44 4.2-6.1 3043/3725=33...(3) HG3 PRO 40 - HB3 SER 111 far 0 97 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 3 out of 3 assignments used, quality = 0.84: HB3 PRO 112 + HB3 SER 111 OK 63 93 68 100 5.3-6.9 3.0/3733=80, ~3734=56...(18) HB3 GLU 113 + HB3 SER 111 OK 43 73 100 58 3.0-5.8 4.1/3725=43, 3773/3733=27 * HB3 PRO 109 + HB3 SER 111 OK 22 99 25 91 6.2-7.4 1261/4.1=66, 3740/1.8=42...(5) Violated in 11 structures by 0.15 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.51: * HB3 PRO 109 + HB2 SER 111 OK 51 92 68 81 5.8-7.4 1261/554=70, 4.3/3736=14...(5) Violated in 20 structures by 1.50 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.98: * HB2 LEU 89 + HA PRO 112 OK 98 100 100 98 2.9-3.5 3.2/3744=87, 4.0/3805=31...(9) HG3 GLU 85 - HA PRO 112 far 15 99 15 - 5.7-8.5 HG3 GLU 114 - HA PRO 112 far 0 100 0 - 7.9-8.0 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.6-9.0 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: * QB ALA 115 + HA PRO 112 OK 96 100 100 96 2.8-3.0 1680/3744=55...(15) HG LEU 62 - HA PRO 412 poor 20 99 20 - 5.0-6.5 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 7 assignments used, quality = 1.00: * QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.9-4.2 3796/2.3=80, 3794/2.3=79...(12) QD1 LEU 93 + HA PRO 112 OK 39 60 100 66 3.9-5.6 766/442=17, 3299/3804=16...(8) QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.8-7.1 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.4-9.8 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 7.7-7.8 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.4-9.0 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 10.0-10.3 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 = 0.85: * QD2 LEU 89 + HA PRO 112 OK 85 90 98 96 1.9-4.7 1680/3742=47...(14) QD1 LEU 65 - HA PRO 412 far 0 100 0 - 5.9-8.2 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.9-8.1 Violated in 6 structures by 0.33 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 412 OK 85 85 100 100 3.2-4.0 3792/2.3=81, 2.1/3746=77...(22) 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 412 OK 100 100 100 100 3.7-4.8 3752/2.3=78, 3751/2.3=71...(22) Violated in 18 structures by 0.23 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.47: QD2 LEU 62 + HG3 PRO 412 OK 47 100 48 100 3.8-6.0 3752/2.3=74, 2.1/3779=73...(18) QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 8.0-9.0 Violated in 19 structures by 1.45 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HG3 PRO 412 OK 85 85 100 100 3.4-4.2 2.1/3779=83, 2.1/3747=83...(18) Violated in 1 structures by 0.03 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 412 OK 100 100 100 100 3.8-5.8 3747/1.8=93, 3752/2.3=90...(17) QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 9.4-10.4 Violated in 19 structures by 0.70 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HG2 PRO 412 OK 96 96 100 100 3.4-4.2 3792/2.3=91, 3791/2.3=90...(18) Violated in 0 structures by 0.00 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 412 OK 100 100 100 100 2.8-4.6 3752/1.8=85, 2.1/3791=76...(24) QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 8.7-9.7 Violated in 10 structures by 0.10 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 412 OK 100 100 100 100 2.2-3.9 2.1/3792=70, 3751/1.8=66...(24) QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 9.5-10.4 Violated in 4 structures by 0.03 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 3.2-4.7 3775/1.8=74, ~3776=62...(10) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 6.4-7.3 Violated in 14 structures by 0.08 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 3.0-3.5 3.2/3753=76, 1.8/3758=72...(12) HB3 LEU 86 + HD3 PRO 112 OK 29 100 100 29 5.9-6.3 1120/3816=11, ~337=9...(4) HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.4-8.4 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 8.4-9.2 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 2.3-2.3 2.3=100 HG LEU 86 - HD3 PRO 112 far 4 81 5 - 5.8-7.2 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.1-7.5 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 9.4-10.4 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.5-10.9 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 GLU 113 - HD3 PRO 112 far 15 85 18 - 5.5-7.1 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 8.0-8.1 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.4-10.3 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 1 assignment used, quality = 0.97: * HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 3.0-3.0 2.3=100 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 1.9-2.0 3.2/3753=67, 1.8/3754=54...(12) HG3 GLU 85 - HD3 PRO 112 poor 18 60 85 36 2.7-6.5 ~3784=16, 3030/8202=15, ~1041=10 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 8.1-8.3 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 - 5.4-5.4 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.9-7.0 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.8-9.6 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 9.2-11.6 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.98: * HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.2-4.6 4.6=90, 3734/1.8=86...(17) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 7.0-7.1 Violated in 8 structures by 0.08 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 2.0-3.6 3734=99, 1.8/3733=80...(16) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.9-6.9 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.4-2.4 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; 4.94 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.6-4.6 3732/2.3=86, 3767/1.8=68...(18) 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 4.6-4.7 3732/2.3=95, 3766/1.8=65...(18) 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 2.0-3.5 3733=96, 1.8/3734=79...(16) HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.7-10.4 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 3.2-4.6 3733/1.8=79, 4.6=73...(15) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.6-8.9 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.4-9.7 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 2.3-2.3 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 = 0.60: HB2 GLU 113 + HD2 PRO 112 OK 60 65 100 91 3.9-5.3 1268/549=72, 1.8/3773=36...(6) Violated in 3 structures by 0.12 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 2.7-2.7 2.3=100 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 5.8-7.6 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.4-8.7 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 + HD2 PRO 112 OK 81 85 100 95 4.0-5.6 1.8/3771=77, 4.1/549=58...(6) HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 7.7-7.9 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.31 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 4.6-5.1 3.2/3775=76, 3754/1.8=64...(9) HB3 LEU 86 - HD2 PRO 112 poor 10 98 33 31 6.5-7.3 3754/1.8=19, ~337=9, 1120/3815=6 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 7.5-8.4 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.68: * QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 3.9-5.8 3753/1.8=82, ~3776=66...(9) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 7.1-8.2 Violated in 15 structures by 0.76 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.43: QD2 LEU 89 + HG3 PRO 112 OK 43 90 53 90 4.7-5.6 3744/3.8=40, ~3753=25...(9) QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.6-6.2 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 6.0-8.3 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 7.3-7.9 Violated in 20 structures by 1.59 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.7-3.3 3796/2.3=59, 3794/2.3=58...(12) QD2 LEU 86 - HG3 PRO 112 far 11 90 13 - 5.0-7.5 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.0-8.1 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 4.2-4.6 2.1/3777=86, 3788/1.8=59...(12) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 9.5-11.8 Violated in 19 structures by 0.12 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.22: HG LEU 62 + HG3 PRO 412 OK 22 63 35 100 4.8-7.3 2.1/3747=71, 2.1/3748=62...(21) HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 6.8-7.1 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 6.9-7.6 Violated in 20 structures by 2.12 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: * HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 5.9-5.9 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.4-7.3 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 7.1-7.9 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 7.4-10.0 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.7-2.7 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): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 93 96 100 97 4.3-4.3 3.0/3812=48, ~549=35...(13) HA LEU 62 - HG2 PRO 412 far 0 60 0 - 6.8-7.6 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 7.8-10.6 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 8.1-9.0 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.0-9.1 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 2.3-2.3 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): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 85 + HG2 PRO 112 OK 40 81 100 49 2.4-3.2 3033/3789=19...(6) QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.5-6.8 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.3-8.6 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 8.7-9.5 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 4 assignments used, quality = 0.98: * HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 3.0-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 15 85 18 - 3.7-5.3 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 8.4-9.2 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.7-8.9 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 4 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 86 - HG2 PRO 112 far 0 81 0 - 6.9-8.9 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 8.5-8.7 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.42 A): 0 out of 3 assignments used, quality = 0.00: ! HB3 LEU 89 - HG2 PRO 112 poor 18 71 25 - 5.7-6.3 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 8.0-8.6 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.0-8.4 Violated in 20 structures by 1.41 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 5.5-5.8 3778/1.8=94, 2.1/3789=90...(9) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.9-11.3 Violated in 20 structures by 0.65 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 3.9-4.3 3777/1.8=90, 3796/2.3=77...(13) QD2 LEU 86 - HG2 PRO 112 far 11 90 13 - 5.6-8.3 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.1-8.4 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.3-9.5 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.5-9.6 Violated in 3 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 - HG2 PRO 412 far 0 92 0 - 6.6-8.8 QD1 LEU 87 - HG2 PRO 112 far 0 60 0 - 7.0-7.7 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.4-8.9 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 8.2-9.0 Violated in 20 structures by 1.55 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HB3 PRO 412 OK 96 96 100 100 2.4-3.3 3792/1.8=79, 2.1/3751=69...(22) 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 412 OK 85 85 100 100 1.9-2.3 2.1/3752=72, 3791/1.8=69...(25) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.84: * QD2 LEU 89 + HB2 PRO 112 OK 61 90 68 100 4.2-6.4 3776/2.3=84, 3744/2.3=83...(13) QD1 LEU 65 + HB2 PRO 412 OK 59 100 75 78 4.9-7.2 2361/3752=48...(5) QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.6-11.3 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 7.2-7.5 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.3-9.7 Violated in 19 structures by 0.37 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.8-3.1 3796/1.8=76, 3777/2.3=74...(15) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 6.0-7.8 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.2-9.6 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.8-9.0 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 9.2-9.3 QG1 VAL 77 - HB3 PRO 38 far 0 86 0 - 9.8-12.5 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 9.8-12.3 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.9-10.4 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 = 0.98: * QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 3.3-5.2 3776/2.3=89, 3744/2.3=89...(12) QD1 LEU 65 + HB3 PRO 412 OK 75 100 83 91 4.7-7.2 2361/3751=48...(5) QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 6.2-6.4 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.2-9.2 Violated in 6 structures by 0.10 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 2.0-2.3 3794/1.8=74, 3777/2.3=73...(18) QD1 LEU 93 - HB3 PRO 112 far 11 60 18 - 5.3-6.7 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.7-8.8 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.8-9.1 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 9.5-9.7 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.9-10.4 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 5 assignments used, quality = 1.00: * HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 8.5-10.6 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 8.7-10.5 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 8.9-9.2 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.0-6.2 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.6-7.3 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.0-8.6 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 8.1-9.2 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 8.5-8.6 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.3-9.5 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.42 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): 2 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 GLU 113 + HB3 PRO 112 OK 95 96 100 99 5.6-5.6 8213/8266=51...(16) HA LEU 62 - HB3 PRO 412 far 6 60 10 - 5.6-6.3 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.6-8.6 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.7-8.9 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 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 95 96 100 99 4.1-4.1 8213/8264=37...(19) HA LEU 62 - HB2 PRO 412 poor 18 60 38 78 5.1-5.8 4.0/3752=47, 4.0/3792=46...(4) HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.6-8.6 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 8.8-11.6 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.96: * H GLU 114 + HA PRO 112 OK 96 96 100 100 4.8-4.8 535/3.6=85, 534/3804=76...(8) H LEU 118 - HA PRO 112 far 0 90 0 - 7.9-8.1 H ALA 61 - HA PRO 412 far 0 63 0 - 9.9-10.5 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 3.8-3.9 3.1/3742=74...(12) 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 = 0.97: H LEU 89 + HA PRO 112 OK 84 85 100 99 4.6-4.9 4.7/3744=56, 1129/3.8=51...(12) * H ALA 116 + HA PRO 112 OK 80 81 100 99 4.1-4.4 3.7/3742=68, 565/3804=54...(11) 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 96 99 100 97 5.7-5.8 535/4.3=80, 3803/2.3=57...(5) * H ALA 43 + HB3 PRO 38 OK 33 59 78 73 5.9-7.0 ~1528=61, ~1585=20, ~803=13 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.1-10.4 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.3-9.5 Violated in 17 structures by 0.10 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.2-4.2 4.3=100 H VAL 88 + HB3 PRO 112 OK 80 89 100 90 5.1-5.3 4.1/3796=57, 2.9/3139=37...(6) H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.3-8.6 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 - 6.7-6.9 H VAL 88 - HA PRO 112 far 0 89 0 - 7.0-7.3 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 3.4-3.5 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 - 9.1-9.3 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 2 assignments used, quality = 1.00: * H LEU 89 + HG2 PRO 112 OK 100 100 100 100 5.0-5.2 470/2.3=80, 3813/1.8=76...(7) H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.3-6.5 Violated in 20 structures by 0.52 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 2.5-2.5 549/2.3=84, 1269/2.3=45...(10) H VAL 88 - HG2 PRO 112 far 0 89 0 - 6.2-6.5 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 89 + HG3 PRO 112 OK 97 97 100 100 3.4-3.7 1129/1.8=89, 470/2.3=67...(11) H ALA 116 - HG3 PRO 112 far 0 96 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.99: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 4.0-4.0 549/2.3=84, 3812/1.8=78...(11) H VAL 88 + HG3 PRO 112 OK 88 89 100 99 4.5-4.7 4.1/3777=66, 4.1/3778=58...(8) H GLY 110 - HG3 PRO 112 far 0 73 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.95: * H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.7-2.7 549=92, 3812/2.3=78...(13) H VAL 88 + HD2 PRO 112 OK 31 89 40 88 6.1-6.6 ~3139=39, 3814/2.3=38...(6) H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.1-7.3 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, 3812/2.3=82...(12) H VAL 88 + HD3 PRO 112 OK 86 89 100 97 4.7-5.2 ~3139=42, 4.6/470=40...(12) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 113 OK 92 93 100 99 2.5-4.9 3819/1.8=76, 3.5/1429=65...(5) H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.4-8.6 H GLU 85 - HG2 GLU 113 far 0 60 0 - 9.2-11.3 Violated in 17 structures by 0.41 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.93: * H GLU 113 + HG2 GLU 113 OK 93 93 100 100 3.8-4.1 1266=86, 1267/1.8=81...(10) H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.4-4.9 3817/1.8=79, 3.5/1431=72...(5) H LEU 118 - HG3 GLU 113 far 0 97 0 - 6.8-9.8 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.6-11.8 H GLN 82 - HG3 GLU 113 far 0 99 0 - 8.8-14.3 Violated in 17 structures by 0.40 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 113 + HG3 GLU 113 OK 100 100 100 100 3.3-4.4 1267=100, 1266/1.8=84...(9) H VAL 88 - HG3 GLU 113 far 0 68 0 - 9.7-12.6 H GLY 110 - HG3 GLU 113 far 0 92 0 - 9.7-10.8 Violated in 3 structures by 0.03 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.93: * H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100 H VAL 88 - HA ARG 366 far 0 46 0 - 6.1-6.9 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; 4.12 A): 1 out of 4 assignments used, quality = 0.99: * H GLU 114 + HA GLU 113 OK 99 99 100 100 3.6-3.6 3.5=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.9-7.0 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.8-9.0 H GLN 82 - HA ARG 366 far 0 49 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.71: * 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 33 34 100 99 3.8-4.7 2.2/103=65, 316/8234=52...(15) HH2 TRP 72 - HA ARG 66 far 0 57 0 - 9.1-9.6 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 = 0.88: * H ALA 116 + HA GLU 113 OK 80 81 100 100 3.5-3.6 3.0/3842=72, 565/567=50...(16) H LEU 68 + HA ARG 66 OK 41 49 100 84 4.3-4.4 217/3.5=63, 959/8158=28...(5) H LEU 89 - HA ARG 366 far 0 43 0 - 8.0-8.7 H LEU 89 - HA GLU 113 far 0 85 0 - 8.6-8.7 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 2 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 366 far 0 37 0 - 7.4-9.2 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 9 assignments used, quality = 0.85: * H GLU 114 + HB3 GLU 113 OK 73 76 100 96 2.8-2.9 4.6=56, 3817/3.0=46...(5) H GLN 82 + HB3 GLU 81 OK 46 47 100 98 3.8-4.2 4.5=58, 2922/1.8=56...(7) H GLU 85 - HB3 GLU 81 far 0 33 0 - 5.8-7.5 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.6-8.6 H ALA 43 - HB2 ARG 74 far 0 73 0 - 7.9-10.6 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 8.3-10.8 H GLU 85 - HB3 GLU 113 far 0 83 0 - 8.9-10.8 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.0-11.7 H GLN 82 - HB2 ARG 74 far 0 75 0 - 9.2-11.9 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 3 assignments used, quality = 1.00: * H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.1-3.4 1268/1.8=88, 4.1=79...(12) H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.7-9.3 H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.96: * H GLU 114 + HB2 GLU 113 OK 89 93 100 96 2.8-4.0 4.6=51, 1280/1.8=49...(6) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 2.5-4.1 1062/1.8=77, 4.5=53...(8) H GLU 85 - HB2 GLU 81 far 2 33 5 - 4.9-6.6 H GLU 85 - HB2 GLU 113 far 0 60 0 - 8.4-9.4 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.93: * H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.2 4.1=79, 3827/1.8=71...(10) H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.6-10.2 H GLU 113 - HB2 GLU 81 far 0 57 0 - 8.9-12.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.1-10.9 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.8-10.7 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 2 assignments used, quality = 0.39: * H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.3-3.6 3.9=97, 3831/1.8=73...(9) H ARG 66 - HB3 GLU 381 far 0 37 0 - 7.1-9.8 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 2.8-3.6 3.9=96, 3830/1.8=72...(10) H ARG 66 - HB2 GLU 381 far 0 63 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 62 + HG2 GLU 413 OK 91 99 93 100 4.0-7.6 3835/1.8=85, 2.1/3840=74...(8) Violated in 14 structures by 0.69 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 62 + HG2 GLU 413 OK 65 100 65 100 5.4-8.6 3834/1.8=82, 2.1/3832=82...(7) Violated in 20 structures by 1.51 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.31: QD2 LEU 62 + HG3 GLU 413 OK 31 95 33 100 5.7-7.9 2.1/3835=85, 3833/1.8=72...(7) Violated in 20 structures by 1.90 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 62 + HG3 GLU 413 OK 77 89 88 99 4.2-7.3 2.1/3834=65, 3832/1.8=65...(6) Violated in 15 structures by 0.82 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HA GLU 413 OK 97 100 98 100 4.4-5.7 2.1/3837=67...(20) QD1 LEU 73 + HA ARG 66 OK 42 54 100 77 5.1-5.6 8279=39, 3148/8234=39...(5) QD2 LEU 62 - HA ARG 66 far 1 57 3 - 5.4-7.8 Violated in 19 structures by 0.49 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 413 OK 99 99 100 100 3.1-5.4 1619/1623=65...(20) QD1 LEU 62 - HA ARG 66 poor 18 55 38 88 5.0-7.0 8302/2.5=71, ~948=28...(6) Violated in 11 structures by 0.46 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.93: * QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 3.9-5.2 3839/1.8=84...(7) Violated in 3 structures by 0.05 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.96: * QB ALA 116 + HG3 GLU 113 OK 96 100 100 96 4.1-5.2 3842/1431=73...(4) Violated in 17 structures by 0.55 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.77: HG LEU 62 + HG2 GLU 413 OK 77 99 78 100 4.8-9.1 2.1/3832=79, 2.1/3833=74...(7) QB ALA 115 - HG2 GLU 113 far 17 99 18 - 6.3-7.0 Violated in 18 structures by 1.45 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.59: QB ALA 117 + HG2 GLU 113 OK 59 71 100 84 4.4-5.7 1696/4.0=62, 4.6/3838=49 QB ALA 63 - HG2 GLU 413 far 0 100 0 - 8.4-12.2 Violated in 17 structures by 0.65 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 93 100 100 2.5-2.9 1623=86, 1285/567=35...(17) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.2-8.1 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 7.6-8.5 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.8-10.7 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 366 OK 53 53 100 100 2.6-3.3 8234=97, 2425/2.5=51...(15) QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.4-9.1 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 8.4-8.6 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 10 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 366 OK 58 58 100 100 4.0-4.8 2.1/8234=92, 3147/2.5=83...(18) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 6.3-6.6 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 7.0-7.1 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.1-9.1 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.7-7.8 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 8.2-10.3 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 8.8-11.6 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.6-10.0 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 9.8-13.2 Violated in 20 structures by 0.42 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.98: * HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 6.0-8.5 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 6.5-11.7 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 6.6-8.6 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 - 6.4-9.1 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 8 assignments used, quality = 0.98: * HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-2.7 3.0=100 QG GLN 82 - HB3 GLU 81 poor 6 22 25 - 4.4-7.0 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 6.0-11.2 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.3-8.7 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 6.6-9.5 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 7.5-9.3 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 7.8-10.7 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 9 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.9-3.0 3.0=100 * HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.9-3.0 3.0=99, 2907/3.0=39...(9) HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 5.0-9.0 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.5-9.2 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.8-7.4 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.9-9.7 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 8.5-16.2 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 9.5-16.0 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 6.2-8.2 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.4-10.2 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 8.5-16.2 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 9.4-10.8 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 9.8-12.8 Violated in 3 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 99 2.2-2.6 3.0=98, 3.0/1431=40...(7) HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 6.8-14.4 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.12 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 6.9-8.0 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.5-9.2 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 8.8-11.6 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.21 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.9-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 8.1-14.4 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 8.9-10.5 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 10 assignments used, quality = 1.00: * HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 LEU 65 - HA ARG 66 far 4 31 13 - 4.5-4.7 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.6-5.6 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 6.0-8.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.4-7.5 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.6-8.6 QB ALA 61 - HA GLU 413 far 0 68 0 - 7.9-8.6 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.0-8.9 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 9.6-10.1 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.8-10.1 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 11 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 - 5.4-7.7 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.1-6.6 HG LEU 122 - QB GLU 99 far 0 49 0 - 7.0-7.8 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.7-9.0 HB2 LEU 65 - HB2 GLU 381 far 0 37 0 - 8.7-11.6 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.9-12.4 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 9.5-15.5 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 9.6-10.7 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + QB GLU 114 OK 100 100 100 100 2.1-2.6 553/3857=59, 3867/2.5=59...(12) Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * H SER 111 + QB GLU 114 OK 99 100 100 99 2.8-3.0 1260=52, 1259/2.5=49...(15) H GLN 107 - QB GLU 114 far 0 98 0 - 7.6-8.1 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 2 assignments used, quality = 1.00: * H GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 3.5=96, 1276/2.5=60...(15) H LEU 118 - QB GLU 114 far 0 100 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 115 + QB GLU 114 OK 100 100 100 100 2.4-2.5 4.0=71, 534/1277=62...(18) H VAL 104 - QB GLU 114 far 0 83 0 - 8.7-9.0 H GLY 128 - QB GLU 114 far 0 99 0 - 8.7-18.7 H GLY 121 - QB GLU 114 far 0 83 0 - 9.2-9.3 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 4.4-4.5 3874/2.5=95, 565/3859=88...(7) H LEU 89 - QB GLU 114 far 0 100 0 - 8.5-9.0 H GLY 127 - QB GLU 114 far 0 92 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 98 100 100 98 4.4-4.6 535/1277=66, 3875/2.5=56...(9) * H GLY 110 + QB GLU 114 OK 94 95 100 99 4.2-4.4 537/3857=63...(14) Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.9-3.8 3867/1.8=83, 3856/2.5=82...(6) HA PRO 126 - QG GLU 354 far 0 64 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H SER 111 + HG3 GLU 114 OK 100 100 100 100 4.4-4.7 3857/2.5=86, 1259/1.8=85...(6) H GLN 107 - HG3 GLU 114 far 0 98 0 - 9.7-10.5 Violated in 15 structures by 0.07 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 3.7-3.9 1276/1.8=84, 1277/2.5=82...(11) H ARG 123 - QG GLU 354 lone 6 60 53 18 4.8-7.3 4041/4028=15, 1302/8117=2 H LEU 118 - HG3 GLU 114 far 0 99 0 - 7.5-7.7 H LEU 118 - QG GLU 354 far 0 100 0 - 9.3-12.1 Violated in 2 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 4.9-5.0 1281/1.8=82, 3859/2.5=81...(12) H GLY 128 - QG GLU 354 far 0 99 0 - 7.6-16.7 H GLY 121 - QG GLU 354 far 0 83 0 - 7.7-10.6 H VAL 104 - QG GLU 354 far 0 83 0 - 9.5-11.5 Violated in 20 structures by 0.67 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.99: H GLY 110 + HG3 GLU 114 OK 92 93 100 100 5.5-5.9 1252/1.8=67, 537/3863=62...(9) H GLU 113 + HG3 GLU 114 OK 80 99 83 98 6.0-6.2 535/3864=69, 3875/502=63...(5) Violated in 20 structures by 0.59 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HG2 GLU 114 OK 100 100 100 100 4.2-4.7 3856/2.5=78, 3862/1.8=75...(6) Violated in 1 structures by 0.01 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + HG2 GLU 114 OK 100 100 100 100 3.8-4.6 1259=100, 3857/2.5=88...(7) Violated in 1 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 2.2-2.6 1276=74, 1277/2.5=69...(12) H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.4-7.7 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 4.0-4.6 1281=92, 3859/2.5=79...(12) Violated in 10 structures by 0.03 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.97: H GLU 113 + HG2 GLU 114 OK 93 95 100 98 4.2-4.8 536/3869=70, 3875/504=64...(7) H GLY 110 + HG2 GLU 114 OK 62 76 83 99 5.8-6.4 3.6/3867=58, 537/1259=57...(8) Violated in 1 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 2 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 OK 68 100 100 68 4.7-4.8 574/577=43, 4.9/3882=29...(4) Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.97: * H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 128 - HA GLU 114 far 0 100 0 - 7.4-20.1 H GLY 121 - HA GLU 114 far 0 60 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.97: * H ALA 116 + HA GLU 114 OK 97 100 100 97 4.1-4.2 565/3.6=53, 976/2.5=45...(8) H GLN 59 - HA TYR 52 far 0 58 0 - 8.5-8.8 H GLY 127 - HA GLU 114 far 0 92 0 - 9.2-20.9 H GLN 101 - HA TYR 352 far 0 65 0 - 9.9-11.2 Violated in 20 structures by 0.54 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.93: H GLU 113 + HA GLU 114 OK 93 95 100 98 5.2-5.3 536/2.9=75, 543/3.6=52...(7) H GLY 110 - HA GLU 114 far 0 76 0 - 7.3-7.5 Violated in 20 structures by 0.84 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 3 out of 10 assignments used, quality = 0.84: QD2 LEU 118 + HG3 GLU 114 OK 60 98 78 80 4.9-5.1 3882/502=32...(7) QD1 ILE 100 + QG GLU 354 OK 43 66 100 65 2.5-3.8 3486/243=26, 8114/231=17...(7) QG2 ILE 100 + QG GLU 354 OK 28 98 73 39 4.4-6.2 3.2/8117=15, 237/231=10...(7) QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 5.6-5.9 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.8-7.2 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.5-8.7 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 8.4-11.4 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 8.8-12.2 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.4-11.4 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 9.7-12.0 Violated in 1 structures by 0.01 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 4 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 - 6.4-9.0 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 9.2-10.6 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 9.9-11.1 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 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.1-7.9 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 7.2-11.1 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 7.9-8.5 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 5 assignments used, quality = 0.00: QD2 LEU 118 - HG2 GLU 114 far 0 98 0 - 5.4-5.7 QD1 LEU 118 - HG2 GLU 114 far 0 68 0 - 6.2-6.4 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 7.2-8.5 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 7.4-10.4 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 9.0-9.7 Violated in 20 structures by 1.29 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + QB GLU 114 OK 96 98 100 98 3.0-3.2 1278/3858=50...(11) * QD1 LEU 118 + QB GLU 114 OK 67 68 100 98 3.6-3.8 ~3882=45, 2.1/3932=39...(14) QD1 LEU 93 - QB GLU 114 poor 20 60 33 - 5.1-6.4 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 7.8-10.4 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.1-8.6 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 8.1-8.4 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 3 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.7-9.3 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 6.9-7.9 QG2 VAL 88 - HA TYR 352 far 0 65 0 - 9.7-10.3 Violated in 20 structures by 2.32 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 11 assignments used, quality = 0.57: * QD2 LEU 118 + HA GLU 114 OK 57 63 100 91 3.5-3.6 1278/2.9=49, 1681/5.0=27...(9) QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.8-6.1 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.3-8.1 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.1-8.5 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 8.2-8.9 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.0-9.5 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.1-9.8 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 9.5-9.7 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 9.5-10.2 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.7-10.6 QD2 LEU 86 - HA GLU 114 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: * QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.9-4.5 3959=75, 2.1/3960=71...(16) QG1 VAL 119 + HA ALA 115 OK 35 92 55 69 4.7-6.8 3969/584=24, 3959=21...(7) Violated in 8 structures by 0.27 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 98 3.4-3.5 2.1/3942=55, 1681/2.1=41...(16) * QD1 LEU 118 + HA ALA 115 OK 59 61 100 97 2.0-2.3 3942=56, 2.1/3937=33...(17) QD1 LEU 93 - HA ALA 115 poor 17 53 33 - 3.5-5.7 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.3-5.6 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 5.5-8.2 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.6-6.2 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.7-5.9 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.7-5.8 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.7-7.4 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 7.4-7.8 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.6-7.9 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.0-8.5 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 8.3-9.0 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.7-8.8 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 = 0.80: QD1 LEU 62 + HA ALA 416 OK 80 92 88 100 4.0-6.2 1619/2.1=95, 978/3.0=68...(14) QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.7-8.1 Violated in 17 structures by 0.78 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 416 OK 97 97 100 100 3.9-5.3 8208/2.1=90, 2.1/3885=90...(15) QD2 LEU 62 - HA ALA 415 far 0 89 0 - 6.9-7.7 Violated in 1 structures by 0.03 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.98: * HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.7-3.1 3698/3.0=44, ~3686=42...(20) HG LEU 89 - HA ALA 115 far 0 68 0 - 6.4-7.8 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 6.8-8.2 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.8-10.3 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 7.0-7.4 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.8-8.8 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.8-9.3 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.0-10.1 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 15 assignments used, quality = 0.96: * HG LEU 118 + HA ALA 115 OK 91 92 100 99 2.0-2.2 2.1/3942=79, 2.1/3937=56...(13) HG LEU 118 + HA ALA 116 OK 49 84 100 58 4.9-5.0 1293/3.6=25, 974/2.9=23...(4) QB ALA 61 - HA ALA 416 far 0 61 0 - 6.1-6.7 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.3-8.3 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.5-7.8 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.5-8.1 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.5-7.9 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.5-8.3 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.8-8.1 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.9-8.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.9-8.4 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.9-9.8 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.3-10.0 HB2 ARG 124 - HA ALA 116 far 0 70 0 - 9.6-13.4 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.46 A): 3 out of 11 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 91 92 100 99 4.2-4.6 1.8/3887=56, ~3686=30...(16) HB3 PRO 58 + HA ALA 416 OK 82 82 100 100 3.2-3.7 8252=63, 2138/2.1=55...(17) QB GLU 114 + HA ALA 115 OK 70 76 100 92 3.8-3.8 3859/3.0=39, 976/3.6=31...(13) QB GLN 59 - HA ALA 416 far 0 77 0 - 6.2-7.0 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.7-7.0 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.8-6.8 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 7.5-8.1 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.8-8.0 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.2-8.5 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 8.2-8.7 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 10.0-10.6 Violated in 2 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 416 OK 99 100 100 99 3.9-4.5 2.3/8252=61, 2.3/2136=50...(14) HB VAL 119 + HA ALA 116 OK 98 98 100 100 3.1-3.9 3960=96, 2.1/3959=52...(14) HB VAL 119 - HA ALA 115 far 0 92 0 - 5.6-6.3 HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.4-6.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 7.4-8.0 QG GLU 54 - HA ALA 416 far 0 100 0 - 7.5-10.2 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 8.5-9.1 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 8.9-9.5 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 9.6-9.6 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 9.8-10.3 Violated in 6 structures by 0.02 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 8 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 2.4-2.6 117=93, 176/2.1=66...(16) HE22 GLN 59 + HA ALA 416 OK 95 97 100 98 3.0-4.9 856/2.1=67, ~850=47...(15) QD PHE 92 + HA ALA 116 OK 92 93 100 98 4.4-4.5 3.8/117=50, ~162=40...(15) QD PHE 92 + HA ALA 115 OK 46 86 58 94 5.1-5.4 145/2.1=62, ~1688=41...(10) HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.0-7.0 HZ PHE 92 - HA ALA 115 far 0 88 0 - 6.1-6.3 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 7.3-8.2 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.8-9.9 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 2 assignments used, quality = 0.95: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.1-2.2 2.2/117=84, 1657/2.1=71...(17) * QE PHE 92 + HA ALA 115 OK 73 75 100 98 4.3-4.5 180/2.1=59, ~1687=52...(11) Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 2.9=100 * H ALA 116 + HA ALA 115 OK 95 95 100 100 3.5-3.5 3.6=100 H GLN 59 - HA ALA 416 far 0 89 0 - 5.2-5.7 H GLN 101 - HA ALA 115 far 0 91 0 - 9.2-9.6 H GLY 127 - HA ALA 116 far 0 89 0 - 9.3-17.2 H GLN 101 - HA ALA 116 far 0 97 0 - 9.5-9.8 H LEU 89 - HA ALA 115 far 0 95 0 - 9.8-10.1 H GLN 59 - HA ALA 415 far 0 81 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 3 out of 5 assignments used, quality = 1.00: H GLU 114 + HA ALA 115 OK 95 99 100 95 5.3-5.4 534/3.0=76, 1689/2.1=37...(8) * H LEU 118 + HA ALA 115 OK 93 97 100 97 3.4-3.5 586=52, 3921/3942=42...(10) H LEU 118 + HA ALA 116 OK 84 89 100 94 4.0-4.1 574/3.6=66, 586=44...(7) H GLU 114 - HA ALA 116 far 0 93 0 - 6.8-6.9 H ARG 123 - HA ALA 116 far 0 79 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.98: * H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.8 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.3-5.3 H VAL 104 - HA ALA 115 far 0 97 0 - 6.2-6.5 H GLY 121 - HA ALA 116 far 0 91 0 - 6.6-6.7 H GLY 121 - HA ALA 115 far 0 97 0 - 7.9-8.1 H VAL 104 - HA ALA 116 far 0 91 0 - 8.5-9.0 H GLY 128 - HA ALA 116 far 0 82 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.98: * QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=91, 1294/2.9=79...(10) QG2 THR 56 + HA GLU 53 OK 66 70 100 94 4.1-4.7 ~2101=33, ~2120=32...(13) Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.98: * HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.5-2.6 3.0=100 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 7.3-17.9 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.5-9.5 QB ARG 123 - HA GLU 353 far 0 98 0 - 7.6-9.4 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.8-8.6 HB VAL 104 - HA ALA 117 far 0 97 0 - 8.4-8.7 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.59: * HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 3.6-3.7 1.8/1492=73, 1485=58...(6) HG2 GLN 64 - HA GLU 53 far 0 75 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 3.2-3.2 1492=91, 1.8/1485=70...(8) QB TYR 52 + HA GLU 53 OK 65 79 100 81 4.5-4.9 ~2073=26, ~799=26...(9) Violated in 0 structures by 0.00 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.89: HB3 ASP 120 + QB ALA 117 OK 78 78 100 100 4.7-4.8 3899/2.1=80, 1.8/1490=70...(7) * HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 3.4-4.2 907/3.7=54, 895/3.0=42...(10) Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 117 + HA ALA 117 OK 100 100 100 100 2.9-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 7.3-8.4 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 2 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 9.1-9.7 H GLU 85 - QB ALA 363 far 0 64 0 - 9.5-10.5 Violated in 20 structures by 5.69 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.96: H ASP 120 + HA ALA 117 OK 82 96 100 85 3.7-3.8 625=54, 1494/1485=44 * H ALA 55 + HA GLU 53 OK 80 100 100 80 3.2-3.7 810/3.0=32, 4.7/718=29...(7) Violated in 1 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.97: * H VAL 104 + HB2 LEU 118 OK 84 87 100 96 4.5-4.6 ~3586=47, 3909/1.8=40...(9) H GLY 121 + HB2 LEU 118 OK 81 87 100 93 5.1-5.3 1857/3.0=77, 3909/1.8=39...(5) H ALA 115 - HB2 LEU 118 far 0 100 0 - 6.3-6.5 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.5-14.8 Violated in 0 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.02 A): 0 out of 4 assignments used, quality = 0.00: Violated in 20 structures by 3.54 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.97: * H VAL 104 + HB3 LEU 118 OK 85 87 100 98 5.0-5.2 3.0/3586=65, 3907/1.8=40...(10) H GLY 121 + HB3 LEU 118 OK 82 87 100 94 5.2-5.4 1857/3.0=77, 3907/1.8=39...(5) H GLY 128 - HB3 LEU 118 far 0 99 0 - 6.2-15.6 H ALA 115 - HB3 LEU 118 far 0 100 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 7.7-8.1 HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.4-10.1 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 9.1-9.6 HA LEU 122 - HG LEU 118 far 0 95 0 - 9.2-9.9 Violated in 20 structures by 2.77 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.90 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - HG LEU 118 far 0 96 0 - 7.2-7.7 Violated in 20 structures by 3.68 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 1.8-1.9 3916/2.1=71, 3921/2.1=67...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: * H ALA 115 + HG LEU 118 OK 98 99 100 99 4.2-4.3 ~3942=50, 3917/2.1=45...(11) H VAL 104 - HG LEU 118 far 0 97 0 - 6.2-6.3 H GLY 121 - HG LEU 118 far 0 97 0 - 6.2-6.4 H GLY 128 - HG LEU 118 far 0 92 0 - 8.7-16.5 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.2-4.9 2.7/3934=84, 1.7/3915=83...(12) HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 6.5-8.1 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 7.4-7.6 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 7.4-7.6 Violated in 4 structures by 0.02 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.1-4.6 2.7/3934=80, 1.7/3914=74...(16) H GLN 107 - QD2 LEU 118 far 11 85 13 - 5.5-6.2 H SER 111 - QD2 LEU 118 far 0 65 0 - 6.4-6.7 Violated in 9 structures by 0.07 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.4-2.5 3.0/887=69, 3921/2.1=64...(16) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 115 + QD2 LEU 118 OK 99 99 100 100 4.5-4.6 3913/2.1=61, 3.0/3937=57...(17) H GLY 121 + QD2 LEU 118 OK 81 97 100 84 5.0-5.2 619/887=65, 3907/3.2=22...(5) H GLY 128 - QD2 LEU 118 far 0 92 0 - 6.0-13.5 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.1-6.4 Violated in 20 structures by 0.19 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 2.5-3.5 2.7/3936=92, 3914/2.1=86...(15) QD PHE 92 - QD1 LEU 118 poor 12 87 70 20 6.3-6.7 3892/3942=10, 148/8292=9 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 6.8-7.1 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-3.1 2.7/3936=84, 3915/2.1=78...(16) * H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.8-4.3 3.4/3935=79...(9) H SER 111 + QD1 LEU 118 OK 58 65 100 88 5.5-5.9 553/3924=36, 1265=34...(11) Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.6-3.6 3916/2.1=72, 3912/2.1=69...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.99: * H VAL 104 + QD1 LEU 118 OK 94 100 100 95 3.7-4.0 3.0/3941=67, ~3938=37...(10) H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.1-4.3 3.0/3942=74, 3913/2.1=60...(20) H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.4-6.6 H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.4-14.4 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 7.8-8.2 Violated in 20 structures by 3.58 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: * HA PRO 109 + QD1 LEU 118 OK 98 100 100 98 3.2-3.9 2.3/3689=60, 3.6/3940=60...(11) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.1-14.8 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.2-7.4 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.7-9.1 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 5 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 * QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.2-7.4 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.4-5.9 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.7-9.1 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 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.3-2.4 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.6-4.9 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.4-6.0 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.1-7.1 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.7-7.7 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.8-12.9 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 9.5-10.3 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 8 assignments used, quality = 1.00: * HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 35 65 100 53 2.0-2.3 3.0/3941=27, ~3938=12...(9) HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.5-5.3 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 5.2-5.9 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 7.4-8.2 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.9-8.4 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 8.1-8.5 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.3-2.3 3.2=85, 3.0/886=38...(12) QB GLU 114 + QD1 LEU 118 OK 83 99 100 83 3.6-3.8 3932/2.1=24...(14) * HG2 PRO 109 + QD1 LEU 118 OK 78 92 93 92 4.2-4.5 2.3/3940=44, 2.3/3689=39...(14) QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.9-6.1 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.8-9.0 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.2-10.4 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 3.2-3.2 3.2=100 QB GLU 114 + QD2 LEU 118 OK 82 95 100 87 3.0-3.2 2.5/3882=28, 3.5/1278=26...(11) HG2 PRO 109 - QD2 LEU 118 far 0 81 0 - 5.9-6.2 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 9.2-9.3 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: * QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 3.1-3.8 3935/2.1=71, 2.1/3934=63...(11) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.4-12.9 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 7.3-14.9 Violated in 2 structures by 0.03 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.3-3.9 2.1/3933=73, 3936/2.1=69...(13) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.2-8.3 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.5-10.0 Violated in 6 structures by 0.04 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.98: * QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.9-3.2 3933/2.1=62, 2.1/3936=58...(12) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.4-14.0 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.8-9.4 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.5 2.1/3935=77, 3934/2.1=69...(15) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.4-9.3 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: * HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 3.4-3.5 3942/2.1=80, 2.1/1681=44...(18) QA GLY 121 - QD2 LEU 118 poor 13 68 45 43 5.2-5.5 2.5/3917=27, ~3907=11, ~3909=11 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.7-5.8 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 6.8-13.9 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 7.1-7.8 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 7.6-8.0 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 7.7-7.8 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 9.5-9.7 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.86: * HA VAL 104 + QD2 LEU 118 OK 86 89 100 96 4.3-4.4 3941/2.1=43, 3586/3.2=39...(13) QA GLY 128 - QD2 LEU 118 far 9 73 13 - 5.1-13.0 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 7.0-7.1 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 8.3-8.7 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.4-14.0 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 9.2-9.8 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 9.6-9.8 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.8-10.2 Violated in 20 structures by 0.43 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: ! HD2 PRO 109 - QD2 LEU 118 far 0 76 0 - 6.0-6.5 Violated in 20 structures by 2.01 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.73: * HD2 PRO 109 + QD1 LEU 118 OK 73 76 100 96 4.2-4.5 3.0/3689=45, 3.6/3924=42...(12) Violated in 20 structures by 0.69 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.94: * HA VAL 104 + QD1 LEU 118 OK 94 99 100 95 1.9-1.9 3586/3.2=38...(15) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 7.0-7.5 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.7-7.8 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.2-8.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.8-9.2 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 9.5-10.2 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 6 assignments used, quality = 0.95: * HA ALA 115 + QD1 LEU 118 OK 95 99 100 96 2.0-2.3 3937/2.1=46, 3888/2.1=34...(17) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 5.1-5.5 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.6-6.1 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.7-5.9 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 8.2-8.5 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 8.3-14.1 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.71: HA VAL 119 + HG LEU 118 OK 71 100 100 71 5.8-5.8 ~1310=37, ~1311=36...(4) Violated in 20 structures by 1.37 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: HG LEU 96 - HA VAL 119 far 2 76 3 - 5.0-7.2 HB3 ARG 103 - HA VAL 119 far 0 85 0 - 5.5-6.4 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.3-10.2 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.6-9.2 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.0-9.4 Violated in 20 structures by 1.55 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA VAL 119 OK 100 100 100 100 2.9-3.8 2.1/2730=72...(13) HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.9-5.0 1879=97, 1.8/1882=82...(12) 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 7 assignments used, quality = 0.99: * QG2 ILE 100 + HA VAL 119 OK 88 100 100 89 1.9-2.2 1610/3.2=48, 3.2/2730=27...(12) QD1 ILE 100 + HA VAL 119 OK 64 89 100 72 3.4-4.2 2730=30, 3472/3948=17...(9) QD1 LEU 122 + HA VAL 119 OK 58 63 100 92 2.5-2.9 4006=51, 2.1/4002=41...(11) QD2 LEU 122 + HA VAL 119 OK 56 60 100 93 4.2-4.6 2.1/4006=58, 2.1/4002=41...(11) QQG VAL 104 - HA VAL 119 far 2 71 3 - 4.6-5.3 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.8-6.1 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.9-5.9 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 4.0-4.6 3319/3958=89...(13) Violated in 1 structures by 0.02 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.8-4.6 1744/3958=95...(14) Violated in 0 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 2.1-2.8 1744=92, 2.1/3951=67...(16) Violated in 1 structures by 0.01 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.46: QD2 LEU 62 + QG1 VAL 419 OK 46 100 55 84 4.3-6.4 166/163=57, 8215/151=36...(5) Violated in 20 structures by 1.42 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 2.9-3.5 3319=87, 2.1/3949=62...(16) Violated in 19 structures by 0.13 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 3 assignments used, quality = 0.89: HG LEU 96 + QG1 VAL 119 OK 82 85 98 99 3.0-4.8 2.1/3951=71, 2.1/3949=69...(10) HB2 LEU 122 + QG1 VAL 119 OK 41 99 45 93 3.0-5.8 1882/3958=36...(12) HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 6.9-9.4 Violated in 13 structures by 0.60 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.88: HG12 ILE 100 + QG1 VAL 119 OK 79 100 85 93 2.9-5.7 3468/3951=44...(9) HB3 LEU 122 + QG1 VAL 119 OK 40 99 43 95 4.3-7.2 1879/3958=44...(10) QB ALA 63 - QG1 VAL 419 far 0 63 0 - 8.5-10.2 Violated in 12 structures by 0.76 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 3 out of 10 assignments used, quality = 0.90: * HG LEU 122 + QG2 VAL 119 OK 80 87 100 92 4.2-4.6 4002/3.2=43, ~4006=32...(10) QB ARG 123 + QG2 VAL 119 OK 34 81 55 78 2.5-6.4 2.6/4025=67...(3) HG LEU 118 + QG2 VAL 119 OK 25 87 45 64 4.1-6.5 3943/3.2=40...(4) HB VAL 104 - QG2 VAL 119 poor 19 95 48 42 3.2-6.0 3589/1754=42 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.4-7.5 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.9-9.3 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 7.1-14.4 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 8.0-12.3 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.1-10.0 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.9-11.3 Violated in 5 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + QG2 VAL 119 OK 93 99 100 94 3.3-4.8 1882/3.2=45...(10) * HG LEU 96 + QG2 VAL 119 OK 85 85 100 100 2.4-4.4 2.1/1753=77, 2.1/1754=77...(14) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.3-8.3 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 419 OK 98 100 100 98 5.5-5.8 2.3/250=90, 229/238=77 HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 4.6-5.4 1491=84, 804/806=81...(5) Violated in 8 structures by 0.04 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.3-3.2 3.2=93, 2.9/3969=52...(14) Violated in 12 structures by 0.05 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 98 98 100 100 1.9-4.5 3960/2.1=69, 3883=64...(15) HA ALA 115 + QG1 VAL 119 OK 28 81 55 63 4.7-6.8 3883=23, 584/1312=18...(7) HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.9-10.3 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 8.2-10.0 Violated in 8 structures by 0.32 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: * HA ALA 116 + HB VAL 119 OK 96 98 100 98 3.1-3.9 3959/2.1=51, 1759/2.1=47...(14) HA ALA 115 - HB VAL 119 far 0 81 0 - 5.6-6.3 Violated in 12 structures by 0.22 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.69 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 3.2-3.6 616=99, 3995/4006=80...(11) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HZ PHE 92 + HB VAL 119 OK 99 99 100 100 3.3-3.8 174/2.1=95, 181/2.1=91...(13) QD PHE 92 + HB VAL 119 OK 39 83 48 100 6.1-6.4 151/2.1=71, ~163=64...(11) HE22 GLN 59 - HB VAL 419 poor 20 90 40 54 3.7-8.8 627/1309=16, 856/1621=11...(8) HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.9-9.0 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 2.6-2.7 1309=90, 1312/2.1=75...(10) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.5-4.0 805=75, 806/2.1=67...(10) H ALA 55 - HB VAL 419 far 0 100 0 - 9.6-11.1 Violated in 12 structures by 0.13 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.9-3.8 1312=96, 1309/2.1=56...(14) H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.2-13.5 Violated in 8 structures by 0.30 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: * H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.0-3.6 807=94, 3968/2.1=74...(10) H ALA 55 - QG1 VAL 419 far 0 100 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.96: * HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.9-3.8 174=92, 2.2/163=66...(15) QD PHE 92 + QG1 VAL 119 OK 53 97 55 99 4.8-5.9 2.2/163=66, 3.8/174=44...(15) HE22 GLN 59 - QG1 VAL 419 poor 16 99 35 46 2.6-7.9 8254/2139=14...(7) H LEU 96 - QG1 VAL 119 far 0 63 0 - 6.1-7.0 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 6.8-7.9 Violated in 7 structures by 0.04 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 3.0-4.3 163=99, 2.2/174=69...(18) Violated in 8 structures by 0.24 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 5 assignments used, quality = 0.96: * HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.5-3.7 181=89, 174/2.1=75...(16) QD PHE 92 + QG2 VAL 119 OK 43 97 45 100 4.5-5.9 151/2.1=65, 2.2/3977=58...(18) H LEU 96 + QG2 VAL 119 OK 20 63 38 86 5.3-6.3 4.7/1753=43, 4.7/1754=43...(6) HE22 GLN 59 - QG2 VAL 419 far 15 99 15 - 4.3-7.8 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 3.0-4.2 163/2.1=92, 2.2/181=85...(19) QD PHE 50 - QG2 VAL 419 far 0 76 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.1-5.3 616/3.2=85, 1328/2.1=82...(7) HE21 GLN 101 - QG2 VAL 119 poor 16 60 40 66 6.3-7.3 1201/1754=37...(5) HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.9-12.2 Violated in 8 structures by 0.08 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.0-3.8 1312/2.1=83, 1309/2.1=79...(14) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.7-11.6 Violated in 12 structures by 0.05 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 3.5-3.8 806=95, 3968/2.1=72...(11) H ALA 55 - QG2 VAL 419 far 0 100 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.9=100 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.6-6.2 H VAL 104 - QA GLY 121 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: * H ARG 123 + HA LEU 122 OK 98 98 100 100 3.5-3.6 3.6=98, 603/3.0=58...(11) Violated in 15 structures by 0.02 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: * H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.9 1326=86, 1327/1.8=81...(20) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.6-3.6 3.9=100 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 2 assignments used, quality = 1.00: * H LEU 122 + HG LEU 122 OK 100 100 100 100 1.9-2.7 1324=99, 3995/2.1=77...(17) HE21 GLN 59 - HG LEU 422 far 0 57 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 3.6-4.6 593/1324=72, 3992/2.1=72...(11) H LEU 118 - HG LEU 122 far 0 100 0 - 5.8-6.3 Violated in 4 structures by 0.05 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 - HG LEU 122 far 2 99 3 - 5.0-13.9 Violated in 20 structures by 4.29 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.5-3.4 1324/2.1=91, 3995/2.1=79...(19) H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.3-11.0 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.60: * H ARG 123 + QD2 LEU 122 OK 60 60 100 100 4.3-4.6 3.6/934=76, 3989/2.1=72...(13) H GLN 82 - QD2 LEU 86 far 11 65 18 - 5.4-7.9 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.2-6.9 H GLU 114 - QD2 LEU 86 far 0 77 0 - 7.7-10.5 H ALA 43 - QD2 LEU 86 far 0 48 0 - 7.9-9.7 Violated in 20 structures by 0.26 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 LEU 122 OK 95 100 100 95 3.9-4.3 3.0/4005=79...(10) * H ARG 103 + QD1 LEU 122 OK 93 99 100 94 3.6-4.3 3560/4007=58...(10) Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: * H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.6-3.9 1324/2.1=75...(19) Violated in 20 structures by 0.52 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 7 99 8 - 5.1-13.6 H ALA 115 - QD1 LEU 122 far 0 95 0 - 8.8-9.6 Violated in 20 structures by 3.30 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 - QD2 LEU 86 far 0 100 0 - 6.3-9.0 Violated in 20 structures by 3.83 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 + HB2 LEU 122 OK 74 100 100 74 2.1-2.9 4013/4014=18...(13) Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 0 81 0 - 5.1-6.9 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.2-10.9 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: * HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 125 - HB3 LEU 122 far 0 99 0 - 5.2-10.8 HB3 ARG 103 - HB3 LEU 122 far 0 65 0 - 5.5-6.6 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 7.6-8.7 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 8.9-9.7 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.5-10.4 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 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: * HA VAL 119 + HG LEU 122 OK 99 100 100 100 2.6-3.0 4006/2.1=87, 616/1324=69...(11) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 4.0-4.4 2.9/1324=89, 2.5/1318=71...(16) QA GLY 127 - HG LEU 122 far 2 95 3 - 5.8-13.1 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.5-8.3 QA GLY 106 - HG LEU 122 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 118 + HG LEU 122 OK 95 100 100 95 4.0-4.5 3.0/4017=68, 619/1318=56...(4) HA ARG 103 - HG LEU 122 far 0 96 0 - 6.8-7.5 Violated in 12 structures by 0.03 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.88: * HA ILE 100 + QD1 LEU 122 OK 88 96 100 92 1.9-2.2 3551/4007=29, 423/3.2=23...(16) QA GLY 121 - QD1 LEU 122 poor 20 78 25 - 5.1-5.5 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 7.7-8.7 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 = 0.93: * HA VAL 119 + QD1 LEU 122 OK 93 100 100 94 2.5-2.9 4002/2.1=48, 616/3995=41...(12) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.98: * QD ARG 103 + QD1 LEU 122 OK 98 100 100 98 1.9-3.4 4008/2.1=53, 3546=34...(19) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.5-6.9 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 2 out of 9 assignments used, quality = 0.97: * QD ARG 103 + QD2 LEU 122 OK 94 100 100 94 1.9-3.1 4007/2.1=58, 3546=30...(15) HA LEU 73 + QD2 LEU 86 OK 43 72 93 64 2.5-5.5 2650/2.1=55, 2648/3.2=12...(4) QD ARG 124 - QD2 LEU 122 far 2 71 3 - 5.0-8.9 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 8.4-12.4 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 8.5-10.5 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 8.9-9.3 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 9.0-14.9 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 9.4-13.6 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.3-2.5 3.2=98, 1.8/4012=78...(20) HG12 ILE 100 + QD2 LEU 122 OK 69 100 88 79 4.2-4.7 4013/2.1=30, 4016/2.1=24...(13) ?HB3 LEU 73 - QD2 LEU 86 poor 8 34 23 - 3.6-7.0 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.1-9.2 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 11 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 59 83 100 71 2.8-4.0 4015/2.1=19, 3.4/4008=18...(14) HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 4.4-10.0 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 5.8-6.5 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.8-9.0 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.4-7.1 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.7-8.8 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 6.9-11.3 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 7.8-10.8 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 8.7-9.3 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 1 out of 9 assignments used, quality = 0.95: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.2-3.2 3.2=71, 4014/2.1=64...(21) ! HG2 ARG 103 - QD2 LEU 122 poor 13 65 20 - 2.3-4.8 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 7.4-9.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 7.5-10.6 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 7.5-9.8 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 8.0-13.3 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.9-9.7 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 9.6-12.3 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 9.8-12.5 Violated in 20 structures by 0.36 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.3 3.2=83, 1.8/4014=78...(21) HG12 ILE 100 + QD1 LEU 122 OK 83 99 100 85 1.9-2.4 4.2/4005=24, 4010/2.1=23...(14) HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 6.2-6.8 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 4 assignments used, quality = 0.83: * HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 98 2.3-2.5 3.2=55, 4012/2.1=50...(21) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.8-7.4 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 8.0-9.0 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 7 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 44 65 100 66 2.3-3.2 3.4/4007=17, 4011/2.1=17...(16) HB VAL 104 - QD1 LEU 122 far 0 78 0 - 3.9-4.9 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 5.7-6.4 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.4-6.9 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 6.4-10.8 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 2 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 OK 86 99 100 88 3.4-4.3 4013/2.1=36, 4010/2.1=30...(12) HB2 LEU 96 - HG LEU 122 far 0 71 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.63: * HB3 LEU 118 + HG LEU 122 OK 63 76 100 83 3.8-4.7 3.0/4004=56, 1.8/534=34...(4) QB ALA 102 - HG LEU 122 far 0 100 0 - 8.0-8.5 Violated in 17 structures by 0.30 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.6-5.4 QQG VAL 104 - HG LEU 122 far 0 100 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 99 100 100 99 2.3-2.5 3.2=99 * QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.1-2.3 3.2=99 QD1 ILE 100 + HB3 LEU 122 OK 75 89 95 89 3.8-4.8 2722=35, 2.1/3473=21...(15) QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 6.7-7.6 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 = 1.00: * QD1 ILE 100 + HA ARG 123 OK 98 100 100 99 3.3-4.8 4039/2.5=79...(11) QD2 LEU 122 + HA ARG 123 OK 87 99 90 97 5.6-6.0 3992/2.9=66, ~3989=41...(10) QD1 LEU 122 + HA ARG 123 OK 84 99 88 96 5.5-6.0 ~3992=42, ~3989=41...(11) QG2 ILE 100 - HA ARG 123 far 9 71 13 - 5.2-6.8 QQG VAL 104 - HA ARG 123 far 0 100 0 - 9.0-10.1 Violated in 1 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 122 - QD ARG 123 far 6 78 8 - 3.9-5.4 HB3 ARG 124 - QD ARG 123 far 5 65 8 - 4.1-7.5 HB ILE 100 - QD ARG 123 far 0 97 0 - 5.2-7.3 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.4 2.6=100 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.1-12.1 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.2-9.2 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 8.2-11.1 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.4-10.3 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.59: * QG2 VAL 119 + QD ARG 123 OK 59 99 68 88 1.9-5.6 1756=63, 1761/4027=40...(5) Violated in 8 structures by 0.55 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.96: * QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 2.4-4.1 2729=97, 4039/2.6=60...(10) QD1 LEU 122 - QD ARG 123 far 18 100 18 - 5.1-6.5 QD2 LEU 122 - QD ARG 123 far 0 100 0 - 5.8-7.2 QQG VAL 104 - QD ARG 123 far 0 100 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: * HA ASP 120 + QD ARG 123 OK 93 98 100 95 1.9-3.8 4032/2.5=47, 4031/2.6=45...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.8-9.8 Violated in 7 structures by 0.03 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.83: QG GLU 54 + QD ARG 423 OK 55 100 100 55 1.9-4.4 2190/4040=33...(5) HB VAL 119 + QD ARG 123 OK 50 99 58 89 3.3-6.1 2.1/4025=80...(4) HG2 PRO 58 + QD ARG 423 OK 22 100 70 32 3.9-5.8 2179/4040=26, 8188/1756=8 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 5.6-7.8 Violated in 1 structures by 0.00 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.4 2.6=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: * HA ASP 120 + QB ARG 123 OK 98 100 100 98 2.3-4.5 4027/2.6=69, 4035/2.5=63...(6) HA GLU 125 - QB ARG 123 far 3 60 5 - 5.4-8.4 Violated in 17 structures by 0.25 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: * HA ASP 120 + HG3 ARG 123 OK 99 100 100 99 2.4-4.6 4027/2.5=81, 4035/1.8=76...(5) HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.0-8.6 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 8.7-15.6 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 9.9-10.6 Violated in 2 structures by 0.02 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.2-3.8 1232=100, 4034/1.8=75...(12) HA LEU 122 - HG3 ARG 123 far 4 87 5 - 4.5-6.5 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 5.6-7.4 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.6-10.7 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 8.3-10.9 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.7-12.3 Violated in 17 structures by 0.09 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 2.9-3.9 1232/1.8=76, 1231=62...(12) HA LEU 122 - HG2 ARG 123 far 4 87 5 - 4.9-7.5 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 5.8-8.3 HB2 SER 111 - HG LEU 86 far 0 71 0 - 6.2-8.7 HA PRO 75 - HG LEU 86 far 0 67 0 - 6.9-10.0 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.1-9.9 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 9.3-11.2 Violated in 16 structures by 0.27 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: * HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 2.2-4.8 4032/1.8=76, 4027/2.5=74...(5) HA GLU 125 - HG2 ARG 123 far 0 60 0 - 7.3-10.0 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 9.0-12.3 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 9.8-17.3 Violated in 3 structures by 0.06 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 122 + HG3 ARG 103 OK 89 97 100 92 1.9-3.3 4007/2.5=44...(16) QD2 LEU 122 + HG3 ARG 103 OK 83 96 100 86 2.8-3.8 4008/2.5=35, ~4007=26...(13) QG2 ILE 100 + HG3 ARG 103 OK 58 67 100 87 3.9-4.7 3.2/3549=34, ~3548=24...(13) * QD1 ILE 100 + HG3 ARG 123 OK 22 100 25 89 2.2-5.1 4039/2.5=51, 2729/2.5=47...(8) QG2 ILE 100 - HG3 ARG 123 far 12 71 18 - 3.8-6.3 QD1 LEU 122 - HG3 ARG 123 far 5 99 5 - 4.4-6.4 QQG VAL 104 - HG3 ARG 103 far 5 98 5 - 3.8-5.6 QD2 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.1-6.8 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.6-6.9 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 7.7-9.4 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 HB3 ARG 124 - HG3 ARG 123 poor 16 65 25 - 3.1-7.0 HB2 LEU 122 - HG3 ARG 123 far 8 78 10 - 2.7-4.8 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 4.9-6.7 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 5.4-6.9 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 5.6-8.7 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.9-10.7 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 86 97 100 89 1.9-3.8 4007/2.5=38...(16) QD1 ILE 100 + HG2 ARG 123 OK 84 97 100 87 2.4-3.9 631=42, 2729/2.5=40...(10) * QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 52 97 65 83 2.3-4.8 4008/2.5=31, ~4007=22...(13) QD1 LEU 122 - HG2 ARG 123 far 5 100 5 - 4.4-7.2 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.8-5.6 QD2 LEU 122 - HG2 ARG 123 far 0 100 0 - 5.4-7.9 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 6.2-7.4 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 6.8-10.8 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.79: * QD1 ILE 100 + QB ARG 123 OK 79 99 100 80 2.0-3.9 2729/2.6=48, 631/2.5=29...(9) QG2 ILE 100 - QB ARG 123 far 2 95 3 - 4.0-5.5 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 5.1-5.9 QD2 LEU 122 - QB ARG 123 far 0 85 0 - 5.6-6.2 QQG VAL 104 - QB ARG 123 far 0 92 0 - 7.5-8.8 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.2-9.7 Violated in 9 structures by 0.10 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QD ARG 423 OK 96 99 100 97 3.7-5.0 3485/2729=78...(5) Violated in 0 structures by 0.00 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.76: * H ARG 123 + QD ARG 123 OK 76 76 100 100 2.4-4.0 4044/2.5=81, 4043/2.5=80...(11) H LEU 118 - QD ARG 123 far 0 99 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.6-5.5 3.0/4027=94, 806/4025=85...(6) H ALA 55 + QD ARG 423 OK 27 97 90 31 5.1-7.5 809/4028=31 Violated in 0 structures by 0.00 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.92: * H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-3.4 4044/1.8=78, 4048/2.5=74...(10) H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.8-9.9 H ARG 123 - HG3 ARG 103 far 0 88 0 - 7.1-8.8 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: * H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.0-4.4 4043/1.8=73, 4048/2.5=72...(11) H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.2-10.8 H ARG 123 - HG2 ARG 103 far 0 86 0 - 7.4-9.9 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.1-10.6 Violated in 2 structures by 0.05 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; 4.12 A): 1 out of 1 assignment used, quality = 0.97: * H ARG 124 + HA ARG 123 OK 97 97 100 100 2.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: * H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-3.1 3.5=97, 3565/2.5=49...(13) H LEU 118 - QB ARG 123 far 0 76 0 - 7.9-9.8 H ALA 61 - QB ARG 423 far 0 81 0 - 9.9-10.8 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 2.0-3.0 3.4=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.89: * HB2 ARG 124 + QD ARG 124 OK 89 99 100 90 2.0-2.9 1.8/4052=62, 3.4=54...(5) QB ALA 61 - QD ARG 424 far 0 100 0 - 9.4-14.0 Violated in 2 structures by 0.01 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 2.0-3.0 1.8/4051=70, 3.4=61...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.3-8.1 Violated in 3 structures by 0.01 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; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 6 78 8 - 4.0-7.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 9.8-12.4 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 2.1-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 9.7-13.3 QB ALA 61 - QG ARG 424 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: * H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-4.0 4.0=100 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.5-8.6 H ARG 124 - HB3 ARG 103 far 0 45 0 - 9.9-11.2 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 2.3-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.72: * QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 3.6-4.6 2.1/4062=92, 4064/1.8=81...(34) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.4-13.6 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 3.5-3.8 3331/3.0=80, 3513/1.8=77...(35) 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 9 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 * HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 3.0-3.0 3.0=52, ~437=24...(13) QG PRO 126 - HB3 GLU 125 poor 10 100 28 36 3.6-6.0 ~4082=10, ~4083=10...(7) QB GLN 105 - HB3 GLN 101 far 0 36 0 - 5.1-5.9 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.3-6.7 HB3 PRO 58 - HB3 GLU 425 far 0 98 0 - 8.8-15.1 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 9.5-15.5 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.61: * QD2 LEU 96 + HB3 GLN 101 OK 61 61 100 100 4.7-6.0 2.1/4065=91, 4060/1.8=83...(28) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 9.4-13.7 Violated in 19 structures by 0.41 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.65: * QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.7-4.9 4062/1.8=80, 3331/3.0=79...(29) Violated in 12 structures by 0.11 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.3-3.0 3.0=100 HA PRO 58 - HB3 GLU 425 far 0 92 0 - 9.4-16.9 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 poor 14 69 20 - 3.0-7.1 HG LEU 122 - QG GLU 125 far 0 100 0 - 6.0-11.3 HG LEU 118 - QG GLU 125 far 0 100 0 - 8.4-15.1 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 8.7-15.3 HB3 GLU 81 - HG3 GLU 376 far 0 83 0 - 9.2-14.8 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 6 assignments used, quality = 0.99: * HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 poor 10 100 28 38 3.1-5.6 ~4082=9, ~4083=9...(8) QB PRO 75 - HG3 GLU 76 far 0 56 0 - 4.9-6.7 QB GLU 99 - QG GLU 125 far 0 83 0 - 8.3-13.8 HB3 PRO 58 - QG GLU 425 far 0 98 0 - 8.9-15.1 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 5.2-7.1 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.3-5.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.55 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.6-4.7 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.3-7.8 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.3-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: * H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.1-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: * H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.7-2.8 4.1=87, 4074/1.8=82...(17) H GLY 127 - HB3 GLU 125 lone 1 89 58 2 2.2-7.6 4.8/4063=2 H GLN 59 - HB3 GLU 425 far 0 89 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: * H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.3-2.4 4.1=68, 4073/1.8=63...(20) H GLY 127 - HB2 GLU 125 poor 18 89 20 - 3.7-7.9 H GLN 59 - HB2 GLU 425 far 0 89 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 * HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.7-2.7 2.3=100 HA3 GLY 57 - HB3 PRO 426 far 0 78 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 2 out of 9 assignments used, quality = 1.00: * HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.9-3.9 3.0=100 HA2 GLY 110 + HB2 PRO 109 OK 92 97 100 95 4.7-4.9 3711/2.3=50, ~1255=29...(11) QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.3-8.1 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 6.3-6.5 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 6.7-6.8 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 6.7-7.0 HD3 PRO 58 - HB3 PRO 426 far 0 100 0 - 8.6-17.0 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 9.3-18.8 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 9.6-20.0 Violated in 20 structures by 0.20 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 41 + HD2 PRO 40 OK 31 38 100 80 5.4-5.4 ~1558=37, ~1566=34...(4) HA3 GLY 57 - HD2 PRO 426 far 0 93 0 - 8.8-16.9 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 426 far 0 78 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.89: * HA GLU 125 + HD3 PRO 126 OK 89 100 100 90 2.3-3.0 4083/1.8=65, 3.8=48...(7) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 6.6-12.1 Violated in 2 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.92: * HA GLU 125 + HD2 PRO 126 OK 92 100 100 92 2.0-2.5 4082/1.8=69, 3.8=51...(7) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 8.4-8.8 Violated in 20 structures by 4.51 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 4 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 12 71 18 - 3.6-5.3 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 8.6-8.7 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.4-2.5 656/1.8=78, 4.2=70...(27) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.87: * HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 2.5-2.8 4096/1.8=89, 3.2/4092=60...(29) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.61: QB ALA 102 + HG3 GLN 101 OK 61 76 80 100 5.8-6.0 2.1/4094=75, 3.0/4104=60...(14) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 9.7-10.1 Violated in 20 structures by 1.45 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.93: * QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 3.0-3.2 3503/1.8=88, 3.2/4090=61...(29) Violated in 1 structures by 0.01 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 100 + HG3 GLN 101 OK 97 99 100 98 5.0-5.4 1612/3.0=69...(13) * QQG VAL 104 + HG3 GLN 101 OK 81 83 100 98 3.0-3.3 3596/1.8=64...(13) HB3 LEU 96 + HG3 GLN 101 OK 63 63 100 100 3.1-4.2 1.8/4090=67, ~4096=57...(30) QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.9-7.6 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 7.1-7.2 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 9.3-10.0 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 9.5-9.8 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.7-10.0 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 = 0.71: HA ALA 102 + HG3 GLN 101 OK 71 71 100 100 5.3-5.6 2.1/4091=71, 2.9/4104=59...(14) HA PRO 98 - HG3 GLN 101 far 0 100 0 - 5.9-6.0 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 8.3-8.5 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.6-8.7 Violated in 20 structures by 1.12 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 3 out of 8 assignments used, quality = 0.97: HA PRO 98 + HG2 GLN 101 OK 82 100 90 92 5.1-5.3 3438/4109=43...(7) HA ALA 102 + HG2 GLN 101 OK 70 71 100 99 3.8-4.1 4094/1.8=57, 2.1/4097=41...(17) * HA ALA 102 + QG GLN 105 OK 41 43 100 96 2.0-4.1 1587/2.1=54, 513/4.3=36...(10) HA ARG 103 - QG GLN 105 far 1 43 3 - 5.3-6.8 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.9-7.7 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.4-9.4 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.4-7.8 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.9-8.0 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 4 assignments used, quality = 0.71: * HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 4.0-4.3 4090/1.8=57, 3.2/3503=52...(26) HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.6-7.6 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 8.9-11.1 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 9.0-9.2 Violated in 20 structures by 0.39 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.86: QB ALA 102 + HG2 GLN 101 OK 76 76 100 100 4.5-4.9 4091/1.8=61, ~4094=42...(16) QB ALA 102 + QG GLN 105 OK 44 46 100 94 3.6-5.2 ~1587=49, ~496=30...(10) HB3 LEU 118 - QG GLN 105 far 0 70 0 - 8.2-10.0 Violated in 16 structures by 0.36 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 * HB2 GLN 101 + HG2 GLN 101 OK 96 100 100 96 3.0-3.0 437=64, 1.8/3511=48...(18) HG3 GLN 101 - QG GLN 105 far 12 70 18 - 3.6-5.3 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.8-6.8 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.2-10.0 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.3-8.7 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 8.7-8.8 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.7-11.8 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 5 assignments used, quality = 0.96: * HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 3.0-3.0 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 5.8-6.2 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 8.0-8.1 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.3-9.7 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.6-3.7 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 90 97 100 93 2.2-4.7 1229=55, 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; 5.25 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 96 + HG3 GLN 101 OK 97 97 100 100 3.9-4.2 1183/1.8=88...(14) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 6.8-7.1 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 103 + HG3 GLN 101 OK 100 100 100 100 6.0-6.2 3.6/4094=71, 3.7/4091=68...(10) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.8-6.9 Violated in 20 structures by 1.14 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.5-2.8 3.5=100 H ALA 95 - HG3 GLN 101 far 7 97 8 - 5.3-5.5 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 4.7-5.0 1213/3.0=88, 1214/3.0=85...(15) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.7-8.1 Violated in 19 structures by 0.23 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.3-4.4 4109/1.8=82, 1135/3.0=77...(20) H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.9-10.3 Violated in 20 structures by 0.27 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.70 A): 3 out of 4 assignments used, quality = 1.00: * HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 4.1-4.1 3.5=100 HE22 GLN 105 + HG2 GLN 101 OK 88 97 100 92 1.9-3.6 1228=46, 1.7/1221=37...(12) HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 3.2-3.4 2.9=100 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 3.5-3.5 3.5=100 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 5.6-7.2 H ALA 95 - HG2 GLN 101 far 0 97 0 - 6.7-7.0 H ALA 95 - QG GLN 105 far 0 65 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 3.7-4.2 1213/3.0=82, 1214/3.0=79...(12) H GLY 106 + QG GLN 105 OK 63 63 100 99 3.8-4.7 4.6=87, 2.5/3606=56...(6) H ALA 102 + QG GLN 105 OK 45 70 68 94 3.8-6.1 ~1587=47, ~496=31...(8) H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.5-4.5 1135/3.0=70, 4105/1.8=68...(18) H GLN 101 - QG GLN 105 far 0 70 0 - 5.4-7.6 H ALA 116 - QG GLN 105 far 0 70 0 - 9.9-11.6 Violated in 20 structures by 0.70 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): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 97 + QD TYR 352 OK 99 100 100 99 3.1-3.7 1.8/241=55, 3423/2.2=29...(20) HA GLU 54 + QD TYR 52 OK 91 97 98 97 3.9-4.7 2183/2.2=48, 3.4/243=42...(19) HD3 PRO 58 - QD TYR 52 far 0 100 0 - 5.3-5.6 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 6.9-7.7 QA GLY 128 - QD TYR 352 far 0 87 0 - 8.8-17.9 HA ARG 48 - QD TYR 52 far 0 93 0 - 10.0-10.6 Violated in 19 structures by 0.29 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.94: * HA TYR 52 + QD TYR 52 OK 94 100 100 94 2.1-3.1 3.7=47, 2.9/62=35...(10) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 6.2-6.4 Violated in 3 structures by 0.02 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: * HA PRO 58 + QD TYR 52 OK 95 96 100 99 2.6-3.2 46/2.2=80, 1605/244=65...(11) 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 3 assignments used, quality = 0.00: HB THR 56 - QD TYR 52 far 0 73 0 - 5.9-7.1 HA THR 56 - QD TYR 52 far 0 95 0 - 7.1-8.1 HA ALA 55 - QD TYR 52 far 0 95 0 - 7.7-8.3 Violated in 20 structures by 2.48 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 99 1.9-2.0 2.3/230=52, 42/2.2=51...(14) 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 - 5.9-7.1 HA THR 56 - QE TYR 52 far 0 95 0 - 6.2-7.4 HA ALA 55 - QE TYR 52 far 0 95 0 - 6.4-7.3 HA ALA 117 - QE TYR 352 far 0 71 0 - 8.8-9.3 Violated in 20 structures by 2.02 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 52 + QE TYR 52 OK 96 100 98 99 4.4-5.0 41/2.2=77, 2.5/229=59...(10) * HD2 PRO 58 + QE TYR 52 OK 91 92 100 99 4.2-4.5 3.0/230=48, 3.6/46=47...(12) Violated in 20 structures by 0.57 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 6 assignments used, quality = 1.00: * HA GLU 54 + QE TYR 52 OK 96 99 100 97 2.0-3.3 2183=55, 101/2190=34...(20) HD2 PRO 97 + QE TYR 352 OK 96 99 100 97 2.5-3.1 1.8/228=37, 40/2.2=30...(17) HD3 PRO 58 + QE TYR 52 OK 94 97 100 97 3.0-3.4 3.0/230=37, 3.6/46=36...(15) QA GLY 128 - QE TYR 352 far 0 95 0 - 7.6-16.2 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 7.7-8.5 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.65: * HA TRP 72 + HD1 TRP 72 OK 65 85 100 76 2.9-3.2 1632/223=41, 4.6=30...(6) Violated in 10 structures by 0.02 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 40 + HD1 TRP 72 OK 92 99 100 93 3.4-4.8 1631/223=53, 3.8/221=46...(7) Violated in 20 structures by 0.57 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.74: HA GLU 41 + HD1 TRP 72 OK 74 99 100 75 3.8-5.1 160/54=60, 650/648=36 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 8.7-10.9 Violated in 11 structures by 0.13 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 - HD1 TRP 72 far 0 100 0 - 7.1-7.8 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.3-8.6 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.8-8.7 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 9.6-10.0 Violated in 20 structures by 1.74 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + HD1 TRP 72 OK 86 87 100 99 4.2-5.0 3.7/223=65, 647=58...(10) Violated in 20 structures by 0.43 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 352 far 0 81 0 - 5.9-6.2 H ARG 103 - QE TYR 352 far 0 90 0 - 8.9-9.2 Violated in 20 structures by 1.78 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 - 8.3-8.6 H ALA 117 - QE TYR 352 far 0 93 0 - 8.7-9.2 H GLY 94 - QE TYR 352 far 0 60 0 - 8.8-9.1 H HIS 51 - QE TYR 52 far 0 81 0 - 9.0-9.3 Violated in 20 structures by 2.86 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 352 far 0 63 0 - 6.7-7.2 H LEU 122 - QE TYR 352 far 0 100 0 - 7.7-8.4 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 8.0-9.1 Violated in 20 structures by 1.81 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 96 99 100 97 3.9-4.4 150/2.2=61, 4.0/229=53...(8) H GLU 54 + QE TYR 52 OK 85 87 100 98 2.9-4.5 2.9/2183=65, 4.6/2190=42...(11) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.86: * QE PHE 50 + QD TYR 52 OK 86 93 100 93 3.4-3.7 266/244=55, 262/2.3=47...(6) Violated in 20 structures by 0.22 A. Peak 61 from c13ar.peaks (8.45, 6.82, 132.56 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 53 + QD TYR 52 OK 97 100 100 97 2.1-3.1 2073/41=60, 150=51...(10) H GLU 54 + QD TYR 52 OK 94 99 100 95 2.8-4.8 2.9/2184=38, 4.6/243=36...(14) Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.88: * H TYR 52 + QD TYR 52 OK 88 89 100 99 3.8-4.2 2.9/41=71, 791/2.3=67...(8) Violated in 20 structures by 0.28 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 10 99 10 - 5.3-6.3 H HIS 51 - QD TYR 52 far 0 100 0 - 6.9-7.3 H ALA 63 - QD TYR 52 far 0 100 0 - 7.6-8.4 Violated in 20 structures by 1.27 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 - 9.2-10.7 Violated in 20 structures by 5.65 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 - 7.5-8.8 Violated in 20 structures by 4.48 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.74: HA PHE 50 + HD2 HIS 51 OK 74 96 85 92 3.8-6.3 796/320=56, 2041/4.0=46...(4) HA TYR 52 - HD2 HIS 51 far 0 63 0 - 7.3-7.7 Violated in 4 structures by 0.39 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 350 far 0 89 0 - 4.6-5.3 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 61 + QE PHE 50 OK 99 100 100 99 2.8-3.3 2.1/266=75, 2258=68...(7) HB THR 56 - QE PHE 50 far 0 65 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.96: HA PHE 50 + QE PHE 50 OK 84 87 100 97 4.6-4.8 81/2.2=61, 3.0/263=46...(7) * HA TYR 52 + QE PHE 50 OK 75 78 100 96 2.3-2.8 2.5/262=54, 3.7/60=45...(8) HA GLN 64 - QE PHE 50 far 12 100 13 - 5.0-5.9 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.5-8.0 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 = 0.92: H HIS 51 + QD PHE 50 OK 92 95 100 98 3.0-3.7 796/81=65, 4.7=51...(9) H ALA 63 - QD PHE 50 far 0 90 0 - 7.5-7.8 H THR 56 - QD PHE 50 far 0 100 0 - 9.4-9.7 Violated in 1 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 = 0.76: H HIS 51 + QE PHE 50 OK 76 81 100 95 4.0-4.7 4.4/263=48, 4.4/261=46...(7) H ALA 63 - QE PHE 50 far 0 87 0 - 6.0-6.3 H GLY 94 - QE PHE 350 far 0 60 0 - 8.2-9.0 Violated in 13 structures by 0.14 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 - QE PHE 50 far 0 99 0 - 6.6-7.6 H GLN 59 - QE PHE 50 far 0 90 0 - 7.9-8.2 Violated in 20 structures by 2.26 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.68: * H LEU 62 + QE PHE 50 OK 68 71 100 97 4.9-5.2 3.7/266=76, 3.6/71=74...(5) Violated in 20 structures by 0.38 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 - QD PHE 50 far 0 76 0 - 6.7-7.1 H ALA 55 - QD PHE 50 far 0 99 0 - 9.8-10.5 Violated in 20 structures by 2.21 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.49: H GLN 64 + QD PHE 50 OK 49 87 60 94 5.9-6.3 909/275=61, 910/276=44...(10) H LEU 62 - QD PHE 50 far 0 65 0 - 6.6-6.8 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.8-7.9 H LEU 93 - QD PHE 350 far 0 95 0 - 7.5-7.9 Violated in 20 structures by 1.50 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.96: * HA PHE 50 + QD PHE 50 OK 96 100 100 96 2.6-3.0 3.7=60, 796/75=38...(12) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.9-6.5 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 ARG 46 - QD PHE 50 far 0 76 0 - 6.2-6.9 HA GLN 91 - QD PHE 350 far 0 96 0 - 6.2-6.8 HA LEU 89 - QD PHE 350 far 0 78 0 - 8.8-9.2 HA GLN 59 - QD PHE 50 far 0 100 0 - 9.3-9.7 HA PRO 112 - QD PHE 350 far 0 78 0 - 9.7-10.2 Violated in 20 structures by 1.70 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.85: HA PHE 92 + QE PHE 350 OK 85 96 100 89 4.4-5.2 3240/2.2=71...(3) HA GLN 59 - QE PHE 50 far 0 71 0 - 7.6-7.9 HA GLN 91 - QE PHE 350 far 0 97 0 - 7.8-8.5 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.4-9.0 HA PRO 112 - QE PHE 350 far 0 100 0 - 9.4-10.1 Violated in 20 structures by 0.39 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 347 OK 100 100 100 100 4.3-4.7 1150=87, 3.0/87=65...(11) Violated in 14 structures by 0.08 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.92: * H CYS 69 + HZ PHE 47 OK 92 96 100 96 4.9-5.2 91/2.2=63, 200/3.8=59...(5) Violated in 20 structures by 0.34 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.84: HA GLN 91 + HZ PHE 347 OK 84 100 95 89 5.2-5.9 3.0/85=63, ~314=49...(5) HA PHE 92 - HZ PHE 347 far 0 73 0 - 6.3-7.2 HA PRO 112 - HZ PHE 347 far 0 97 0 - 8.4-9.0 Violated in 20 structures by 1.23 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 88 + HZ PHE 347 OK 95 96 100 99 1.8-2.0 3153=56, 95/2.2=51...(13) 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 6 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 - 5.6-6.3 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.4-8.1 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 7.9-8.6 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 9.5-11.7 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + QE PHE 47 OK 100 100 100 100 3.2-3.8 200/2.2=71, 986/311=59...(15) 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 - 7.6-8.9 Violated in 20 structures by 3.80 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.90: HA GLN 91 + QE PHE 347 OK 72 73 100 99 5.0-5.6 2.5/314=75, ~288=47...(9) * HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.6-3.3 102/2.2=74, 3.0/315=66...(13) HA LEU 89 - QE PHE 347 far 0 97 0 - 6.9-7.2 HA GLN 82 - QE PHE 347 far 0 99 0 - 9.7-10.4 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 2 assignments used, quality = 0.96: HA VAL 88 + QE PHE 347 OK 96 96 100 100 3.2-3.4 88/2.2=82, 3154=76...(18) HA LEU 93 - QE PHE 347 far 0 73 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.99: * H CYS 69 + QD PHE 47 OK 97 97 100 100 2.6-2.8 200=76, 91/2.2=65...(14) H LEU 65 + QD PHE 47 OK 58 60 100 97 5.3-5.4 3.0/102=61, 4.0/302=46...(10) Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 70 + QD PHE 47 OK 97 100 100 97 5.1-5.2 194/200=55, 991/2530=48...(6) H LEU 73 - QD PHE 47 far 3 60 5 - 6.0-6.7 Violated in 20 structures by 0.47 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.96: H ARG 70 + QE PHE 47 OK 90 90 100 99 5.4-5.8 194/91=55, 97/2.2=55...(10) H GLN 91 + QE PHE 347 OK 63 63 100 100 4.5-5.1 3.4/314=72, 1150/2.2=51...(14) Violated in 15 structures by 0.07 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 - 4.8-5.3 H GLU 67 - QD PHE 47 far 0 85 0 - 5.4-5.8 H TRP 72 - QD PHE 47 far 0 76 0 - 5.9-6.3 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: * HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.5-2.6 3.7=86, 3.0/131=42...(11) HA GLU 41 - QD PHE 47 far 0 63 0 - 8.3-8.8 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 = 0.76: * HA LEU 65 + QD PHE 47 OK 76 76 100 100 2.5-2.7 3.0/302=57, 2386=55...(12) HA GLN 91 - QD PHE 347 far 0 60 0 - 5.9-6.6 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.77: HA ARG 66 + QD PHE 47 OK 77 81 100 96 5.2-5.5 8234/3165=50...(13) HA LEU 45 - QD PHE 47 far 0 90 0 - 5.9-6.2 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.7-7.0 HA LEU 84 - QD PHE 347 far 0 90 0 - 7.3-7.8 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.3-9.9 Violated in 20 structures by 1.11 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 1 assignment used, quality = 1.00: * QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 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 3.8-3.9 444/2.7=76, 4.9=65...(21) H LEU 62 + QD PHE 392 OK 98 98 100 100 5.3-5.7 882/8145=74, 888/8215=61...(10) H GLN 64 - QD PHE 392 far 0 100 0 - 8.1-8.5 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 = 0.89: HA LEU 62 + QD PHE 392 OK 69 100 70 99 4.9-5.7 779/8215=65, 1852=58...(10) HA LEU 93 + QD PHE 92 OK 65 65 100 99 4.2-4.4 3332/148=39, 3.0/440=33...(19) HA GLU 113 - QD PHE 92 far 2 85 3 - 5.4-5.8 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.8-6.1 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.8-7.1 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 7.1-7.3 HA VAL 104 - QD PHE 92 far 0 87 0 - 8.7-9.0 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.0-9.9 Violated in 20 structures by 0.16 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 97 100 100 97 2.4-2.7 3742/1687=42...(18) * HA PHE 92 + QD PHE 92 OK 95 96 100 99 2.0-2.2 3.7=76, 2394/8289=45...(15) HA GLN 59 - QD PHE 392 far 0 71 0 - 6.0-6.6 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.5-6.6 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.9-8.3 HA GLN 105 - QD PHE 92 far 0 99 0 - 9.3-9.8 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.8-10.1 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 392 OK 87 87 100 100 2.7-3.1 2.3/156=77, 1605/158=63...(17) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 7 assignments used, quality = 0.96: HA PRO 112 + QE PHE 92 OK 88 97 100 91 4.1-4.4 3742/1688=40, 108/2.2=30...(13) HA PHE 92 + QE PHE 92 OK 66 73 100 90 4.4-4.5 3.0/154=47, 108/2.2=30...(10) HA GLN 59 - QE PHE 392 far 0 95 0 - 5.0-5.8 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.8-9.2 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.5-8.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 9.1-9.3 HA GLN 105 - QE PHE 92 far 0 100 0 - 9.5-10.1 Violated in 20 structures by 0.45 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 7 assignments used, quality = 0.88: HA GLU 113 + QE PHE 92 OK 67 85 100 79 5.1-5.4 3842/162=49...(6) HA LEU 93 + QE PHE 92 OK 62 65 100 95 4.9-5.2 4.0/3290=44, 3332/165=42...(9) HA LEU 62 - QE PHE 392 far 0 100 0 - 5.8-6.6 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.5-7.8 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.9-8.3 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 8.2-8.4 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 8.3-8.5 Violated in 20 structures by 0.51 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 392 far 0 93 0 - 4.4-5.8 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.4-11.3 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 116 from c13ar.peaks (4.61, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HZ PHE 392 OK 100 100 100 100 3.2-3.6 2.3/170=86, 2.3/168=86...(12) 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 2.4-2.6 2.1/176=58, ~162=33...(18) HA GLN 59 - HZ PHE 392 far 0 81 0 - 5.0-6.0 HA ALA 115 - HZ PHE 92 far 0 100 0 - 6.1-6.3 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 2 out of 3 assignments used, quality = 0.98: HE3 TRP 72 + HZ2 TRP 72 OK 91 100 100 91 5.0-5.0 5.0=40, 211/198=37...(9) * HZ3 TRP 72 + HZ2 TRP 72 OK 83 89 100 94 4.3-4.3 4.3=64, 218/198=32...(11) HZ3 TRP 72 - HZ2 TRP 372 far 0 89 0 - 8.8-11.3 Violated in 20 structures by 0.35 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 - HH2 TRP 72 poor 19 96 20 - 4.6-6.8 HA LEU 87 - HH2 TRP 372 far 0 96 0 - 5.8-6.6 Violated in 20 structures by 1.58 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.34: HA LEU 87 + HZ2 TRP 72 OK 34 100 73 47 4.0-6.3 250/2.8=44, 349/8227=4 HA LEU 87 - HZ2 TRP 372 far 0 100 0 - 7.8-8.9 Violated in 20 structures by 1.15 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: * HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 99 3.7-3.9 4.2=72, 1.8/124=72...(9) Violated in 15 structures by 0.04 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.92: HA CYS 69 + HE3 TRP 72 OK 92 98 100 94 1.9-2.1 213/2.5=58, 3.6/136=43...(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 2 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.4-2.4 4.2=77, 1.8/122=77...(11) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 8.2-13.8 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 7 assignments used, quality = 0.96: * QB ALA 43 + HE3 TRP 72 OK 96 98 100 97 4.1-4.8 223/5.1=52, 2633/124=51...(6) QG ARG 48 - HE3 TRP 72 poor 17 100 70 24 4.9-6.9 1988/4.3=16, 1988/5.0=6 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.3-9.3 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 8.5-13.0 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 8.7-9.5 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 9.1-9.7 Violated in 10 structures by 0.08 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 4.2-4.2 4.6=92, 429/2.7=68...(18) 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 = 1.00: H ALA 117 + QE PHE 92 OK 99 100 100 99 4.6-4.6 1294/162=70...(9) H ALA 61 + QE PHE 392 OK 57 57 100 99 5.3-5.6 3.1/158=82, ~8145=48...(10) H GLY 94 - QE PHE 92 far 0 90 0 - 7.1-7.2 H GLU 90 - QE PHE 92 far 0 96 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.68: * H VAL 119 + QE PHE 92 OK 68 68 100 99 4.7-4.9 4.1/163=65, 582=54...(11) Violated in 20 structures by 0.25 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + QE PHE 392 OK 99 99 100 100 5.2-5.7 187=83, 882/158=75...(13) H LEU 93 + QE PHE 92 OK 78 78 100 99 5.4-5.6 4.6/154=51, 3357/165=44...(15) H GLN 64 - QE PHE 392 far 0 89 0 - 8.6-9.1 H ALA 102 - QE PHE 92 far 0 57 0 - 9.5-10.0 Violated in 20 structures by 0.47 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + QE PHE 392 OK 99 99 100 100 5.3-5.7 3.6/110=62, 4.3/156=56...(14) * H ALA 116 + QE PHE 92 OK 97 97 100 100 2.6-2.8 964=82, 3.0/162=79...(20) H GLN 101 - QE PHE 92 far 0 100 0 - 7.5-8.1 H LEU 89 - QE PHE 92 far 0 96 0 - 8.1-8.3 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 2 assignments used, quality = 0.71: * HE ARG 48 + HH2 TRP 72 OK 71 100 100 71 4.1-4.8 1345=44, 2.5/1982=22...(5) HE ARG 48 - HH2 TRP 372 far 0 100 0 - 9.1-12.6 Violated in 13 structures by 0.12 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.72: * H ARG 70 + HE3 TRP 72 OK 72 100 100 72 4.8-5.0 3.6/123=67, 226/6.0=8, 195/325=6 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.9-9.7 Violated in 20 structures by 0.32 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 - 8.2-9.0 H LEU 84 - HE3 TRP 372 far 0 100 0 - 8.8-9.6 Violated in 20 structures by 3.32 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.76: HA LEU 86 + HZ2 TRP 72 OK 76 76 100 100 4.3-6.1 3.0/191=81, 4.0/194=64...(12) Violated in 16 structures by 0.44 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 8.1-10.1 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 9.4-11.5 Violated in 20 structures by 3.61 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 2.7-2.8 2.7=100 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 9.6-11.3 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 3 assignments used, quality = 0.00: HB VAL 88 - QD PHE 92 far 0 100 0 - 6.5-6.9 QB GLN 107 - QD PHE 92 far 0 65 0 - 9.0-10.7 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 9.4-10.8 Violated in 20 structures by 2.00 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 112 + QD PHE 92 OK 96 100 100 96 3.6-4.1 8266/8215=39, 2.3/108=34...(14) QB ALA 61 + QD PHE 392 OK 89 89 100 100 3.3-3.6 8145=88, 158/2.2=71...(16) HB2 LEU 93 - QD PHE 92 far 0 83 0 - 5.1-5.8 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.6-6.9 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.8-7.0 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.98: * QB ALA 115 + QD PHE 92 OK 97 99 100 99 2.2-2.5 1687=74, 1688/2.2=53...(20) HG LEU 62 + QD PHE 392 OK 21 83 25 99 3.6-5.1 2.1/8215=60, ~8216=30...(19) 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 1 assignment used, quality = 1.00: QD2 LEU 62 + QD PHE 392 OK 100 100 100 100 2.6-3.3 8215=97, 8216/2.2=65...(28) 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 3.0-4.0 165/2.2=70, 2.1/153=55...(24) Violated in 7 structures by 0.02 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 65 + QD PHE 392 OK 78 83 95 99 3.0-4.6 8289=67, 164/2.2=39...(16) QD2 LEU 93 + QD PHE 92 OK 43 73 68 87 3.1-5.7 3318/148=31, 3290/2.2=25...(13) Violated in 9 structures by 0.12 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.98: * QG1 VAL 88 + QD PHE 92 OK 98 100 100 98 4.1-4.4 8196/8215=60...(14) QD1 LEU 93 - QD PHE 92 poor 19 63 33 95 3.1-5.5 ~3290=34, 2.1/3289=32...(16) HB3 LEU 96 - QD PHE 92 far 0 95 0 - 5.9-6.4 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 6.1-6.4 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 6.3-6.7 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 7.1-7.6 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 7.4-7.6 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.2-11.1 Violated in 20 structures by 0.56 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.36: QG1 VAL 119 + QD PHE 92 OK 36 65 55 99 4.8-5.9 3973/2.2=54, 3319/148=45...(16) QD1 LEU 68 - QD PHE 392 far 0 83 0 - 7.7-10.4 Violated in 20 structures by 1.10 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: HB3 PRO 58 + QD PHE 392 OK 98 98 100 100 4.9-5.6 170/3.8=59, 2175/2.2=52...(18) * HB2 PRO 112 + QD PHE 92 OK 93 93 100 99 3.7-4.2 3752/8215=55, 1.8/144=48...(15) HG2 PRO 109 - QD PHE 92 far 0 78 0 - 6.1-6.6 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.4-6.7 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 7.3-7.7 QB GLN 59 - QD PHE 392 far 0 68 0 - 7.4-7.9 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.9-9.4 QB GLN 105 - QD PHE 92 far 0 97 0 - 9.6-10.1 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 3.3-4.0 2.1/148=87, 167/2.2=81...(22) Violated in 0 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.75: * HB2 PHE 92 + QE PHE 92 OK 75 83 100 90 4.5-4.5 4.5=60, 3.0/111=27...(9) Violated in 20 structures by 0.72 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 - QE PHE 92 far 5 65 8 - 5.6-6.4 QD ARG 124 - QE PHE 92 far 0 96 0 - 9.2-13.6 Violated in 20 structures by 1.70 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 392 OK 100 100 100 100 3.2-3.5 168/2.2=83, 2.3/110=64...(22) HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.1-10.8 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 8.2-8.5 QG GLN 105 - QE PHE 92 far 0 97 0 - 8.3-10.3 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 8.4-9.9 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 119 + QE PHE 92 OK 98 98 100 100 4.3-4.5 2.1/163=82, 2.1/3977=61...(14) HG2 PRO 58 + QE PHE 392 OK 87 87 100 100 5.0-5.4 2.3/156=65, 2.3/2175=47...(17) QG GLU 54 - QE PHE 392 far 0 92 0 - 5.7-7.6 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.9-7.5 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.5-8.2 QB GLN 107 - QE PHE 92 far 0 83 0 - 8.3-10.0 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 9.0-9.6 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 9.1-9.3 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 9.2-11.1 QG GLU 125 - QE PHE 92 far 0 71 0 - 9.8-15.4 Violated in 20 structures by 0.11 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.88: QB ALA 61 + QE PHE 392 OK 88 89 100 99 3.3-3.5 8146=71, 8145/2.2=57...(13) HG LEU 118 - QE PHE 92 far 0 73 0 - 5.3-5.6 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.5-5.9 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 6.4-6.7 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 6.6-7.3 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.3-7.6 HG LEU 122 - QE PHE 92 far 0 73 0 - 8.5-8.8 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 9.4-10.4 Violated in 20 structures by 0.12 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.99: HB3 PRO 58 + QE PHE 392 OK 92 92 100 100 2.8-3.4 170/2.2=78, 1.8/156=70...(20) HB2 PRO 112 + QE PHE 92 OK 88 99 95 94 5.1-5.5 2.3/111=46, 3752/8216=43...(10) QB GLN 59 - QE PHE 392 far 0 83 0 - 6.3-6.9 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.3-6.5 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 6.8-7.4 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.4-8.1 QB GLN 105 - QE PHE 92 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 95 + QE PHE 92 OK 96 98 100 98 3.7-3.9 3311/167=46, 8176/109=45...(14) Violated in 0 structures by 0.00 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 2.3-2.5 176/2.2=70, 1657=54...(20) QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.1-6.4 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.8-9.5 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 3.0-4.3 3973=94, 174/2.2=67...(19) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.9-8.1 Violated in 8 structures by 0.26 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.84: QD1 LEU 65 + QE PHE 392 OK 76 92 85 98 4.4-5.7 8289/2.2=60, 2261/166=38...(12) QD2 LEU 93 + QE PHE 92 OK 34 60 68 84 3.9-6.6 3318/165=32, 3290=26...(10) QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.5-9.7 Violated in 20 structures by 0.79 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 2.3-3.4 148/2.2=66, 3354=64...(20) 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 392 OK 100 100 100 100 2.7-3.4 8216=88, 8215/2.2=79...(25) Violated in 1 structures by 0.02 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 2.0-2.6 3349=89, 2.1/165=78...(19) Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB2 PRO 58 + HZ PHE 392 OK 99 100 100 100 2.0-2.5 1.8/170=73, 156/2.2=54...(17) QG GLN 105 - HZ PHE 92 far 0 97 0 - 9.6-11.9 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 9.6-10.1 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 119 + HZ PHE 92 OK 98 98 100 100 3.3-3.8 2.1/174=74, 2.1/181=68...(14) HG2 PRO 58 + HZ PHE 392 OK 86 87 100 99 4.2-4.6 2.3/170=69, 2.3/168=68...(14) QG GLU 54 - HZ PHE 392 far 0 92 0 - 6.2-8.6 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.3-8.9 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.2-9.8 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 392 OK 92 92 100 100 2.0-2.5 1.8/168=72, 2.3/116=48...(18) QB GLN 59 - HZ PHE 392 far 0 83 0 - 6.3-7.1 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 7.0-7.3 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.3-8.9 QB GLU 114 - HZ PHE 92 far 0 73 0 - 8.4-8.6 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.88: QB ALA 61 + HZ PHE 392 OK 88 89 100 99 4.5-5.0 158/2.2=88, 8145/3.8=56...(10) HG LEU 118 - HZ PHE 92 far 0 73 0 - 6.7-6.9 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 7.5-7.9 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 8.2-8.9 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.5-8.8 HG LEU 122 - HZ PHE 92 far 0 73 0 - 8.5-8.9 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 9.4-9.7 Violated in 20 structures by 0.70 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 1.9-3.8 163/2.2=64, 2.1/181=61...(16) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.6-9.8 Violated in 8 structures by 0.07 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 99 3.0-3.4 2.1/117=77, 162/2.2=67...(14) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 7.2-7.6 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * QB ALA 115 + HZ PHE 92 OK 99 100 100 99 4.3-4.5 1688/2.2=82, 1687/3.8=59...(8) HG LEU 62 + HZ PHE 392 OK 57 92 63 99 4.9-6.6 2.1/8306=82, ~8216=50...(10) Violated in 14 structures by 0.06 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 99 100 100 99 2.3-2.7 1688=66, 1687/2.2=53...(16) HG LEU 62 + QE PHE 392 OK 29 92 33 96 4.1-5.4 2.1/166=48, ~8215=31...(13) QB ALA 55 - QE PHE 392 far 0 71 0 - 9.1-9.5 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 2.5-3.7 2.1/174=75, 3977/2.2=50...(17) HG LEU 65 - HZ PHE 392 far 0 90 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.8-3.6 165/2.2=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 2.4-2.9 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 4 assignments used, quality = 0.62: HD2 ARG 44 + HH2 TRP 72 OK 62 81 80 96 4.2-6.1 185/2.5=72, ~186=54...(6) HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 8.4-9.9 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 9.3-12.1 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.9-12.0 Violated in 20 structures by 1.29 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 83 100 100 3.0-5.4 1.8/186=85, 184/2.5=64...(10) HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 8.3-9.8 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 8.9-11.5 Violated in 15 structures by 0.32 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.98: HD3 ARG 44 + HZ2 TRP 72 OK 98 100 100 98 3.5-5.3 1.8/185=65, 3.0/199=49...(12) HG2 MET 83 - HZ2 TRP 72 far 7 93 8 - 5.0-8.6 HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 6.0-6.3 HB2 CYS 69 - HZ2 TRP 372 far 0 99 0 - 9.8-12.2 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 10.0-12.2 Violated in 20 structures by 0.92 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.8-8.8 HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 7.0-7.4 QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 8.0-9.4 Violated in 20 structures by 2.64 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 7.9-9.5 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 8.5-12.5 HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 8.8-10.2 Violated in 20 structures by 3.52 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 2 out of 12 assignments used, quality = 0.96: HB2 LEU 86 + HZ2 TRP 72 OK 87 87 100 100 2.7-5.3 1.8/191=76, 3.2/194=54...(18) HG LEU 86 + HZ2 TRP 72 OK 68 76 90 100 2.0-5.6 2.1/194=66, 2.1/193=64...(17) HG LEU 87 - HZ2 TRP 72 far 9 68 13 - 5.0-7.7 HG LEU 87 - HZ2 TRP 372 far 5 68 8 - 4.0-7.4 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.4-9.0 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 7.6-9.6 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 7.6-9.0 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.9-9.0 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 7.9-12.9 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 8.0-12.1 HB2 LEU 86 - HZ2 TRP 372 far 0 87 0 - 9.4-11.1 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 9.5-11.2 Violated in 4 structures by 0.03 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 86 + HZ2 TRP 72 OK 100 100 100 100 2.1-4.2 3.2/194=53, 3.2/193=52...(16) HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 6.7-8.6 HB3 LEU 86 - HZ2 TRP 372 far 0 100 0 - 9.1-11.2 Violated in 1 structures by 0.02 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + HZ2 TRP 372 OK 99 100 100 99 3.6-4.2 204/2.5=78, 8227=54...(12) QD2 LEU 87 - HZ2 TRP 72 poor 20 100 20 - 4.4-6.8 Violated in 5 structures by 0.05 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.99: * QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 1.9-4.4 2.1/194=74, 3.2/191=63...(16) QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 8.3-10.2 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 8.7-12.1 QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 9.2-11.5 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 9.5-10.5 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 9.8-12.4 Violated in 5 structures by 0.06 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: * QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 2.0-4.4 2.1/193=70, 3.2/191=61...(18) QD1 LEU 86 - HZ2 TRP 372 far 0 71 0 - 9.0-11.3 Violated in 3 structures by 0.04 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 4.2-4.5 2.1/198=90, 206/2.5=76...(21) ?HB3 LEU 73 - HZ2 TRP 72 poor 15 41 100 35 5.8-6.1 1777/198=19, 237/1853=6...(5) HB3 ARG 44 - HZ2 TRP 72 far 0 100 0 - 6.4-7.2 QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.6-3.3 207/2.5=64, 3068/3081=47...(22) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + HZ2 TRP 72 OK 97 97 100 99 3.7-5.2 3.0/186=70, 3.0/185=64...(14) Violated in 15 structures by 0.47 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.77: * HB2 CYS 69 + HH2 TRP 72 OK 71 99 100 72 4.5-4.8 ~213=34, 1.8/2549=29...(5) HD3 ARG 44 + HH2 TRP 72 OK 22 100 23 99 4.2-6.8 186/2.5=76, 1.8/184=74...(9) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 6.1-9.3 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 8.8-11.1 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 10.0-12.2 Violated in 20 structures by 0.35 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 372 far 0 100 0 - 6.3-7.5 QB GLU 90 - HH2 TRP 72 far 0 100 0 - 6.8-9.3 Violated in 20 structures by 2.81 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 - 9.7-11.3 Violated in 20 structures by 6.01 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 12 assignments used, quality = 0.88: HG LEU 87 + HH2 TRP 372 OK 68 68 100 100 2.0-5.2 2.1/204=91, 2.1/205=77...(10) HB2 LEU 86 + HH2 TRP 72 OK 52 87 60 99 4.6-7.2 ~191=49, 190/2.5=40...(17) HG LEU 86 + HH2 TRP 72 OK 24 76 33 99 4.4-7.7 ~194=43, ~193=42...(14) HG LEU 87 - HH2 TRP 72 far 2 68 3 - 5.4-7.9 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 6.0-7.3 QE MET 83 - HH2 TRP 72 far 0 98 0 - 6.7-9.8 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 7.1-8.2 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 7.5-9.3 QE MET 83 - HH2 TRP 372 far 0 98 0 - 7.6-11.4 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 8.5-10.5 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 9.3-14.8 HG LEU 86 - HH2 TRP 372 far 0 76 0 - 9.5-10.4 Violated in 16 structures by 0.20 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 87 + HH2 TRP 372 OK 96 100 100 97 1.9-2.3 3090=61, 2.1/205=48...(10) QD2 LEU 87 - HH2 TRP 72 far 15 100 15 - 4.1-6.5 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 9.7-11.9 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 10 assignments used, quality = 0.99: QD1 LEU 87 + HH2 TRP 372 OK 99 100 100 99 2.8-3.5 2.1/204=86, ~192=40...(13) QD1 LEU 84 - HH2 TRP 372 far 10 100 10 - 4.7-7.4 QD1 LEU 87 - HH2 TRP 72 far 3 100 3 - 5.3-8.3 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 7.1-11.1 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.5-11.4 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 9.1-11.3 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 9.3-11.3 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 9.8-10.3 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 5 assignments used, quality = 0.96: QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 3.0-3.4 2.1/207=82, 217/2.4=69...(16) HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 7.1-8.0 QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.8-3.2 198/2.5=69, 2.1/206=62...(18) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.3-3.0 2.1/211=71, 217/2.5=64...(14) ?HB3 LEU 73 - HE3 TRP 72 far 4 40 10 - 5.7-5.8 HB3 ARG 44 - HE3 TRP 72 far 2 99 3 - 5.5-6.2 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 4.1-4.5 2.1/210=74, 218/2.5=66...(14) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 8.4-10.1 Violated in 19 structures by 0.19 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: ! HB2 TRP 72 - HZ3 TRP 72 far 0 100 0 - 6.0-6.1 Violated in 20 structures by 2.04 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.86: * HA CYS 69 + HZ3 TRP 72 OK 86 90 100 95 3.7-4.0 123/2.5=73, 2637/214=42...(8) Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.96: HB3 TRP 72 + HZ3 TRP 72 OK 96 100 100 96 4.8-4.8 124/2.5=72, ~122=49...(9) QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.9-8.9 HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 9.2-14.9 Violated in 20 structures by 0.71 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.3-2.5 2.1/218=76, 210/2.5=73...(14) HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 6.8-7.7 QD1 LEU 73 - HZ3 TRP 372 far 0 100 0 - 8.7-10.4 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.6-3.9 207/2.4=70, 2.1/217=70...(15) QD2 LEU 73 - HZ3 TRP 372 far 0 100 0 - 7.0-8.6 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 2.9-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + HD1 TRP 72 OK 92 97 100 95 3.9-3.9 3.9=59, 3.0/50=53...(11) QB PRO 40 + HD1 TRP 72 OK 85 89 100 96 2.0-3.2 2.2/221=59, 2.2/51=55...(11) HA ARG 44 - HD1 TRP 72 far 10 83 13 - 4.5-5.4 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 5.0-10.1 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.34: HG2 PRO 40 + HD1 TRP 72 OK 34 76 53 84 4.3-5.4 1.8/222=54, 3.8/51=40...(4) HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.3-8.0 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 9.6-11.4 Violated in 20 structures by 1.41 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.73: HG3 PRO 40 + HD1 TRP 72 OK 73 99 75 99 4.4-5.8 1.8/221=91, 2.2/1567=58...(4) QB GLU 85 - HD1 TRP 72 far 0 87 0 - 8.3-10.0 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.1-10.0 Violated in 20 structures by 1.12 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.55: QB ALA 43 + HD1 TRP 72 OK 55 95 60 97 4.3-4.9 1651=55, 1632/50=44...(12) QG ARG 48 - HD1 TRP 72 far 0 100 0 - 6.8-9.4 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.7-9.1 Violated in 20 structures by 1.42 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.92: * QD2 LEU 86 + HD1 TRP 72 OK 92 93 100 99 3.2-4.5 2.1/225=75, 1356/2.6=56...(10) QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 5.9-9.3 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 6.9-9.8 Violated in 11 structures by 0.12 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: * QD1 LEU 86 + HD1 TRP 72 OK 97 97 100 99 2.9-4.5 2.1/224=67, 1355/2.6=53...(12) Violated in 11 structures by 0.17 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.92: HB3 ARG 44 + HD1 TRP 72 OK 89 97 95 96 4.2-5.4 4.1/54=48, 3.0/1842=37...(11) QD1 LEU 73 + HD1 TRP 72 OK 23 73 33 98 5.4-5.8 2.1/227=70, ~262=34...(13) Violated in 19 structures by 0.29 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 4.4-5.5 3068/225=65, 1786=62...(14) QD2 LEU 73 - HD1 TRP 372 far 0 99 0 - 9.8-11.5 Violated in 20 structures by 0.96 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 352 OK 96 96 100 100 2.0-2.8 241/2.2=81, 2728/8114=62...(17) QD ARG 124 - QE TYR 352 far 0 65 0 - 7.9-11.9 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: * QB TYR 52 + QE TYR 52 OK 99 100 100 99 3.9-4.0 4.0=70, 2.5/2068=38...(15) HB2 ASP 120 - QE TYR 352 far 0 71 0 - 7.0-7.6 Violated in 20 structures by 0.39 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.94: HB2 PRO 58 + QE TYR 52 OK 94 95 100 100 3.1-4.3 2.3/46=77, 2.3/8332=55...(18) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 6.4-8.2 QG GLN 105 - QE TYR 352 far 0 99 0 - 9.5-11.4 Violated in 19 structures by 0.28 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.99: QG GLU 54 + QE TYR 52 OK 90 93 100 97 2.1-3.6 243/2.2=59, 2190=51...(15) HG2 PRO 97 + QE TYR 352 OK 85 99 88 98 4.1-4.6 2.3/228=39, ~241=27...(17) HB VAL 119 - QE TYR 352 far 17 99 18 - 4.4-5.0 HG2 PRO 58 - QE TYR 52 far 16 89 18 - 4.6-4.9 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.7-13.8 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.3-10.2 Violated in 2 structures by 0.02 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 3 out of 8 assignments used, quality = 0.96: HB3 PRO 97 + QE TYR 352 OK 72 96 80 94 4.6-5.5 3.0/228=39, 2.3/231=32...(13) * HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.0-3.1 2.3/46=64, 1.8/230=59...(19) QB GLU 54 + QE TYR 52 OK 58 60 100 96 2.7-4.5 2.1/2190=53, 2.5/2183=52...(10) HB2 GLN 101 - QE TYR 352 far 0 97 0 - 6.0-6.6 QB GLU 99 - QE TYR 352 far 0 100 0 - 6.9-8.1 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 7.2-8.0 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 9.2-14.4 QG PRO 126 - QE TYR 352 far 0 81 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 61 + QE TYR 52 OK 94 96 100 98 3.3-3.8 244/2.2=61, 1664=47...(15) HG LEU 122 - QE TYR 352 far 0 60 0 - 7.8-8.3 HB2 ARG 124 - QE TYR 352 far 0 99 0 - 8.3-11.5 HB3 ARG 103 - QE TYR 352 far 0 97 0 - 8.8-10.5 HG LEU 118 - QE TYR 352 far 0 60 0 - 9.2-9.5 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 9.4-9.9 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 9.9-10.6 Violated in 20 structures by 0.66 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QE TYR 52 far 0 100 0 - 5.9-6.7 QB ALA 115 - QE TYR 352 far 0 73 0 - 6.7-7.2 QB ALA 102 - QE TYR 352 far 0 89 0 - 8.9-9.3 Violated in 20 structures by 1.64 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 3.3-4.4 1768/233=68, 1769=65...(10) HG3 GLN 91 - QE TYR 352 far 0 100 0 - 9.3-11.8 Violated in 16 structures by 0.19 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 100 + QE TYR 352 OK 95 97 100 98 2.6-2.8 8114=72, 8115/2.2=46...(11) QG2 ILE 100 + QE TYR 352 OK 91 98 100 93 3.5-4.1 3.2/8114=44...(12) HB3 LEU 96 + QE TYR 352 OK 58 60 100 97 3.9-4.4 3.2/8182=40, ~8341=31...(14) QD1 LEU 122 - QE TYR 352 far 0 78 0 - 6.0-6.8 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.2-6.7 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 8.1-8.6 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 8.3-8.8 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 9.2-9.4 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 352 OK 98 98 100 100 2.5-4.1 8189=83, 250/2.2=59...(19) HG LEU 65 - QE TYR 52 far 0 100 0 - 8.5-9.7 Violated in 8 structures by 0.19 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 352 OK 99 99 100 100 2.0-2.8 228/2.2=55, 1.8/40=45...(20) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.3-8.5 QD ARG 124 - QD TYR 352 far 0 81 0 - 9.7-13.8 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 352 far 0 71 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.76: QG GLU 54 + QD TYR 52 OK 76 83 100 92 3.8-4.7 2190/2.2=41, 2191=32...(14) HG2 PRO 97 - QD TYR 352 far 0 100 0 - 4.9-5.6 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.0-6.6 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 6.3-6.6 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.8-8.5 Violated in 20 structures by 0.94 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.92: * QB ALA 61 + QD TYR 52 OK 92 96 100 96 2.1-2.8 233/2.2=56, 1665=48...(14) HB2 LEU 93 - QD TYR 352 far 0 71 0 - 8.4-8.9 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 9.3-10.0 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.7-10.2 Violated in 1 structures by 0.01 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 6 assignments used, quality = 0.99: HG3 PRO 97 + QD TYR 352 OK 88 99 90 99 4.1-5.0 2.3/241=61, 2.3/40=38...(17) * HB3 PRO 58 + QD TYR 52 OK 88 89 100 99 4.2-4.6 2.3/42=58, ~230=39...(16) QB GLN 59 - QD TYR 52 far 0 87 0 - 7.2-7.9 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 8.8-9.8 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 9.0-9.7 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 9.6-9.9 Violated in 20 structures by 0.47 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 3.4-4.6 236/2.2=78, 1768/244=77...(8) HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.5-9.9 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 8.0-8.9 Violated in 1 structures by 0.02 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 6 assignments used, quality = 0.96: QD1 ILE 100 + QD TYR 352 OK 84 87 100 97 4.1-4.6 8114/2.2=50, 3486=47...(11) HB3 LEU 96 + QD TYR 352 OK 78 78 100 99 3.9-4.6 1.8/8341=47, 3.2/8183=44...(19) QG2 ILE 100 - QD TYR 352 far 2 100 3 - 4.9-5.4 QQG VAL 104 - QD TYR 352 far 0 68 0 - 6.6-6.9 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 7.4-8.1 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 7.5-7.9 Violated in 20 structures by 0.44 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 119 + QD TYR 352 OK 96 98 100 98 4.3-5.0 238/2.2=74, 1753/8183=46...(13) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.9-7.9 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 9.1-10.6 Violated in 20 structures by 0.90 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.76: * HA CYS 49 + HE1 HIS 51 OK 76 100 100 76 4.5-5.0 3.0/256=60, 3.0/257=40 Violated in 17 structures by 0.14 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 48 - HE1 HIS 51 far 0 65 0 - 8.9-9.3 HA3 GLY 94 - HE1 HIS 351 far 0 85 0 - 9.8-12.0 Violated in 20 structures by 3.29 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.79: * HB2 CYS 49 + HE1 HIS 51 OK 79 95 98 86 4.8-6.2 3.0/254=70, 1.8/257=52 Violated in 19 structures by 0.93 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.94: HB3 CYS 49 + HE1 HIS 51 OK 85 96 100 89 3.2-5.5 1.8/256=70, 3.0/254=62 * HB3 HIS 51 + HE1 HIS 51 OK 57 81 100 71 4.8-5.3 5.3=62, 784/7.3=23 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 - 9.9-10.7 Violated in 20 structures by 6.66 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 - 8.0-8.4 HB2 LEU 45 - HE1 HIS 51 far 0 65 0 - 9.4-11.2 HB3 GLU 53 - HE1 HIS 51 far 0 99 0 - 9.6-10.3 Violated in 20 structures by 3.16 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, 1.8/263=82...(10) HB2 PHE 47 - QE PHE 50 far 0 93 0 - 8.0-8.8 Violated in 17 structures by 0.01 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 2.4-3.6 2.3/60=75, 2.5/2071=48...(8) Violated in 0 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.5=85, 1.8/261=72...(10) Violated in 20 structures by 0.17 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.92: * HB2 GLN 64 + QE PHE 50 OK 92 99 100 93 2.2-3.3 275/2.2=62, 2330/71=42...(6) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.8-8.7 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.7-9.2 HB VAL 119 - QE PHE 350 far 0 83 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLN 64 + QE PHE 50 OK 94 98 100 96 3.1-4.1 1.8/264=73, 2332/71=45...(8) QG GLU 53 + QE PHE 50 OK 86 100 100 86 4.6-5.0 1607/266=39, 2088/60=37...(5) HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.5-6.7 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 6.7-7.9 QB GLU 67 - QE PHE 50 far 0 63 0 - 7.4-8.1 Violated in 10 structures by 0.03 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.95: * QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.8-1.9 2.1/71=57, 1667=56...(12) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.1-7.8 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 8.8-9.5 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.7-10.5 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 4.13 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.44: * QD1 LEU 68 + QE PHE 50 OK 44 100 45 98 3.4-6.4 279/2.2=86, 2009/263=35...(9) Violated in 13 structures by 0.97 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 65 + QE PHE 50 OK 100 100 100 100 3.4-4.8 2.1/271=72, 2.1/272=70...(10) QD2 LEU 68 + QE PHE 50 OK 58 99 60 98 3.9-6.1 2.1/269=74, ~279=54...(8) QG2 VAL 119 - QE PHE 350 far 0 98 0 - 7.7-8.2 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 9.3-11.5 Violated in 2 structures by 0.05 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-3.0 284/2.2=79, 2.1/272=68...(10) QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.6-11.5 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 8.9-9.3 QD1 LEU 84 - QE PHE 350 far 0 89 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 2.9-4.3 281/2.2=87, 2.1/271=75...(15) Violated in 7 structures by 0.04 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 2.4-2.5 2.6=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.3-7.1 QD ARG 46 - QD PHE 50 far 0 68 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.4 2.6=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.96: * HB2 GLN 64 + QD PHE 50 OK 96 100 100 96 3.4-4.1 264/2.2=75, 1.8/276=57...(6) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.7-8.4 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.1-10.1 Violated in 1 structures by 0.01 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.97: HB3 GLN 64 + QD PHE 50 OK 95 100 100 95 4.2-5.0 1.8/275=70, ~264=47...(9) HB2 LEU 68 + QD PHE 50 OK 41 68 63 96 4.4-5.6 3.2/279=68, 3.2/283=31...(11) QG GLU 53 - QD PHE 50 far 0 90 0 - 6.1-6.5 QB GLU 67 - QD PHE 50 far 0 92 0 - 7.6-8.1 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 8.8-10.0 QB GLN 71 - QD PHE 50 far 0 100 0 - 8.9-9.5 QG GLU 90 - QD PHE 350 far 0 100 0 - 9.4-11.1 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.9-10.0 Violated in 20 structures by 0.50 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.95: * QB ALA 61 + QD PHE 50 OK 95 96 100 99 3.5-3.9 266/2.2=76, 1598/284=44...(13) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.3-6.0 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 8.9-9.5 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 9.2-9.7 Violated in 19 structures by 0.12 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 350 OK 96 97 100 99 2.2-3.1 8165=88, 8164/2.2=50...(14) QG ARG 46 - QD PHE 50 far 0 71 0 - 6.1-6.9 QG ARG 48 - QD PHE 50 far 0 100 0 - 6.8-7.7 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.3-8.9 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.7-12.0 Violated in 1 structures by 0.01 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.46: * QD1 LEU 68 + QD PHE 50 OK 46 100 48 96 2.1-4.9 2510=64, 269/2.2=44...(10) Violated in 8 structures by 0.66 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 2.4-3.3 2403=64, 2.1/284=59...(18) Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 65 + QD PHE 50 OK 100 100 100 100 3.0-3.9 2.1/281=70, 2.1/284=65...(15) QD2 LEU 68 + QD PHE 50 OK 97 99 100 97 3.0-4.7 2.1/279=75, ~269=33...(12) QD2 LEU 87 - QD PHE 350 far 0 68 0 - 8.2-10.4 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 8.8-9.2 Violated in 2 structures by 0.02 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.2-3.1 2.1/281=73, 271/2.2=56...(16) QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.9-8.3 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 8.5-11.2 QD1 LEU 84 - QD PHE 350 far 0 89 0 - 9.2-11.3 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.98: HA CYS 69 + HZ PHE 47 OK 98 98 100 99 5.2-5.6 3.0/86=68, ~311=50...(12) HB2 PHE 92 + HZ PHE 347 OK 29 100 40 72 5.9-6.7 1158/85=56, 3150/8237=36 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 8.8-10.0 HE2 LYS 80 - HZ PHE 347 far 0 68 0 - 9.9-16.1 Violated in 20 structures by 0.35 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 347 far 0 100 0 - 8.5-9.1 Violated in 20 structures by 4.68 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 3.1-4.3 319/2.2=82, 2404/3.8=58...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 7.7-9.2 Violated in 2 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 = 0.99: QD1 LEU 65 + HZ PHE 47 OK 98 98 100 100 4.8-5.5 2397/2.2=68, 2.1/291=68...(14) QD1 LEU 87 + HZ PHE 347 OK 75 76 100 98 2.0-2.7 2.1/296=76, 3.2/3105=35...(13) QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 5.7-6.8 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.2-7.8 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.83: HG LEU 87 + HZ PHE 347 OK 83 99 93 91 4.5-5.2 2.1/8274=37, 3.0/3105=32...(12) HG LEU 84 - HZ PHE 347 far 0 89 0 - 5.6-8.2 QB ARG 48 - HZ PHE 47 far 0 85 0 - 6.6-7.4 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 6.9-7.5 HG LEU 86 - HZ PHE 347 far 0 100 0 - 9.1-10.7 QE MET 83 - HZ PHE 347 far 0 63 0 - 9.3-11.9 QE MET 83 - HZ PHE 47 far 0 63 0 - 9.6-13.5 HG LEU 86 - HZ PHE 47 far 0 100 0 - 9.8-13.4 Violated in 20 structures by 0.97 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.5-2.6 2.7=100 HB2 PHE 50 + QD PHE 47 OK 54 81 100 67 4.2-4.6 2014/2404=29...(7) QD ARG 46 - QD PHE 47 far 0 68 0 - 7.0-7.4 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 2.3-2.3 2.7=100 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.2-9.3 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 8.6-9.0 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 - 8.4-9.8 Violated in 20 structures by 4.79 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.98: * HB2 LEU 68 + QD PHE 47 OK 98 99 100 99 1.9-2.7 3.2/306=54, 1.8/2523=49...(15) QB GLN 71 - QD PHE 47 far 0 63 0 - 6.0-6.4 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.6-7.3 QG GLU 90 - QD PHE 347 far 0 60 0 - 7.4-9.2 QG GLU 90 - QD PHE 47 far 0 60 0 - 8.8-12.5 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.8-13.1 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 3.5-3.9 315/2.2=77, 3.2/2404=67...(18) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.7-10.1 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.2-9.0 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.1-4.9 2404=88, 319/2.2=64...(21) HG2 ARG 44 + QD PHE 47 OK 21 100 73 29 3.9-5.1 3.0/1837=25, ~3237=5 Violated in 3 structures by 0.09 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 47 OK 100 100 100 100 3.5-4.9 2398=82, 2.1/2404=75...(17) QD1 LEU 87 + QD PHE 347 OK 63 89 100 71 3.8-4.0 8274/3.8=32, 318/2.2=30...(6) QD1 LEU 84 - QD PHE 347 far 0 89 0 - 5.8-7.5 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 6.8-8.1 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 9.2-10.4 QD1 LEU 87 - QD PHE 47 far 0 89 0 - 9.3-11.7 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 4.1-4.3 2.1/306=69, 2530=56...(20) * HG LEU 65 + QD PHE 47 OK 98 98 100 100 3.1-4.2 2.1/2404=69, 2.1/2398=58...(17) Violated in 1 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 2.6-3.8 3.2/301=54, 2.1/2530=51...(19) Violated in 8 structures by 0.02 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 - 6.5-6.8 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.2-9.9 QB ALA 63 - QD PHE 47 far 0 63 0 - 8.4-8.6 Violated in 20 structures by 2.44 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.82: * HB3 PHE 47 + QE PHE 47 OK 82 83 100 100 4.4-4.4 4.5=97, 1.8/309=55...(7) HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.8-7.3 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.3-8.6 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.5-9.2 HE2 LYS 80 - QE PHE 347 far 0 68 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.96: * HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.5=94, 1.8/308=77...(8) HB2 PHE 50 + QE PHE 47 OK 40 63 90 71 5.5-5.9 2014/319=35, 297/2.2=30...(5) 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 - 7.9-9.6 Violated in 20 structures by 3.93 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 2.9-2.9 1.8/312=49, 8232/316=49...(12) HG2 PRO 112 - QE PHE 347 far 0 93 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + QE PHE 47 OK 99 100 100 99 3.7-3.9 1.8/311=78, 2547/2.2=50...(12) HB3 PHE 50 + QE PHE 47 OK 47 92 65 78 5.2-5.7 2370/319=51...(5) HD3 ARG 44 - QE PHE 47 far 2 98 3 - 5.2-8.2 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.4-12.1 Violated in 1 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 61 - QE PHE 47 far 0 87 0 - 6.1-7.3 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 6.8-7.2 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.3-7.4 HB2 LEU 93 - QE PHE 347 far 0 85 0 - 8.9-9.3 HB3 GLU 81 - QE PHE 347 far 0 63 0 - 10.0-11.5 Violated in 20 structures by 1.97 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.95: QB GLN 91 + QE PHE 347 OK 95 100 100 95 2.6-3.2 3217/2405=34, ~295=34...(10) HB3 LEU 87 - QE PHE 347 far 10 100 10 - 5.3-5.9 HB3 LEU 87 - QE PHE 47 far 0 100 0 - 7.2-9.5 HB3 MET 83 - QE PHE 347 far 0 78 0 - 9.0-9.9 HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.7-11.5 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 6 assignments used, quality = 0.97: * HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.9-2.0 302/2.2=63, 3.0/317=62...(22) HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.5-7.3 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.3-9.7 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 7.7-8.0 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.60: * HG LEU 65 + QE PHE 47 OK 60 60 100 100 2.0-4.1 2.1/319=71, 2.1/2397=62...(18) QD2 LEU 68 - QE PHE 47 far 0 83 0 - 5.7-6.0 QD1 LEU 93 - QE PHE 347 far 0 93 0 - 8.5-9.1 Violated in 17 structures by 0.22 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.5-4.0 2397=85, 2.1/319=75...(20) QD1 LEU 87 + QE PHE 347 OK 72 76 100 95 2.1-2.4 ~296=42, 8274/2.2=33...(20) QD1 LEU 84 - QE PHE 347 far 13 76 18 - 5.2-6.6 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.7-6.5 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 7.5-8.6 QD1 LEU 87 - QE PHE 47 far 0 76 0 - 8.6-10.7 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 9.8-13.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 9.8-13.6 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 1.9-3.7 2405=91, 2404/2.2=66...(24) HG2 ARG 44 - QE PHE 47 far 0 100 0 - 5.5-6.8 Violated in 1 structures by 0.01 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: * H HIS 51 + HD2 HIS 51 OK 97 100 100 97 2.6-4.8 784/4.0=62, 782/4.0=60...(4) Violated in 4 structures by 0.08 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + HZ PHE 347 OK 99 99 100 100 3.8-4.2 2.9/88=84, 1121/8237=72...(13) 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 3.3-3.8 4.7=98, 3.6/101=76...(10) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 2 out of 3 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 + HH2 TRP 72 OK 77 97 100 80 4.3-4.3 4.3=35, 211/207=22...(10) HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 8.4-11.0 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 3 out of 4 assignments used, quality = 0.99: * HH2 TRP 72 + HE3 TRP 72 OK 92 97 100 95 4.3-4.3 4.3=55, 204/8228=31...(11) HZ2 TRP 72 + HE3 TRP 72 OK 70 78 100 89 5.0-5.0 119=35, 2.5/323=31...(10) QE PHE 47 + HE3 TRP 72 OK 41 87 100 47 3.9-4.6 318/209=13, 195/136=13...(8) H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.6-9.0 Violated in 20 structures by 0.19 A. Peak 328 from c13ar.peaks (1.46, 6.82, 132.56 ppm; 4.39 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 far 0 73 0 - 6.4-7.1 QB ALA 102 - QD TYR 352 far 0 97 0 - 9.3-9.6 Violated in 20 structures by 2.33 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 400 far 10 100 10 - 4.4-6.4 HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 6.6-6.8 Violated in 20 structures by 1.60 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.86 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 2.2-2.4 2.3/2728=77, 2.3/2727=53...(29) HB VAL 119 + QD1 ILE 100 OK 83 99 100 83 3.7-5.1 3.0/2730=48, ~1610=34...(6) QG GLU 54 + QD1 ILE 400 OK 82 94 100 86 2.5-3.8 243/3486=46...(8) HG2 PRO 58 - QD1 ILE 400 far 0 90 0 - 5.8-7.7 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 7.7-10.6 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.77 A): 2 out of 7 assignments used, quality = 0.95: HB2 LEU 118 + HA ALA 115 OK 84 87 100 97 3.6-3.8 3.2/3942=56, 3.2/3884=37...(13) QB GLU 114 + HA ALA 115 OK 69 72 100 96 3.8-3.8 3859/3.0=46, ~1281=27...(13) HB2 LEU 118 - HA ALA 116 far 0 90 0 - 5.4-5.6 QB GLN 59 - HA ALA 416 far 0 65 0 - 6.2-7.0 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.8-6.8 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 9.3-10.9 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 101 - HA ALA 115 far 0 65 0 - 8.9-9.4 Violated in 20 structures by 5.30 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.14 A): 3 out of 8 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.9 2.9=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.5-3.5 3.6=100 H GLN 59 + HA ALA 416 OK 74 100 75 99 5.2-5.7 840/2.1=70, 4.3/8252=46...(12) H GLN 101 - HA ALA 115 far 0 95 0 - 9.2-9.6 H GLY 127 - HA ALA 116 far 0 100 0 - 9.3-17.2 H GLN 101 - HA ALA 116 far 0 98 0 - 9.5-9.8 H LEU 89 - HA ALA 115 far 0 79 0 - 9.8-10.1 H GLN 59 - HA ALA 415 far 0 98 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.34 A): 3 out of 4 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 97 99 100 98 4.0-4.1 574/3.6=83, 8239/3959=43...(7) H LEU 118 + HA ALA 115 OK 96 97 100 99 3.4-3.5 3921/3942=62, 586=50...(10) H GLU 114 + HA ALA 115 OK 92 94 100 98 5.3-5.4 534/3.0=86, 1689/2.1=35...(8) H GLU 114 - HA ALA 116 far 0 97 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.73 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QE MET 83 poor 17 97 33 53 3.2-5.5 2695/1643=20...(9) HG LEU 73 - QE MET 83 far 0 95 0 - 5.1-7.6 HG LEU 73 - QE MET 383 far 0 95 0 - 6.3-10.2 Violated in 20 structures by 1.58 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.67: HG3 LYS 80 + QE MET 83 OK 67 100 75 89 2.6-6.0 730/1639=51, 4.1/8126=39...(6) HG3 LYS 80 - QE MET 383 far 5 100 5 - 4.6-8.9 Violated in 20 structures by 1.27 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.96: HB2 MET 83 + QE MET 83 OK 96 98 100 98 1.9-3.0 3004/1636=60, 2977=58...(11) HB2 MET 83 - QE MET 383 poor 20 98 20 - 4.0-9.1 HG3 GLU 81 - QE MET 83 far 12 98 13 - 4.7-7.5 HB VAL 77 - QE MET 83 far 10 83 13 - 4.3-9.9 HG3 GLU 81 - QE MET 383 far 0 98 0 - 8.4-14.4 HB VAL 77 - QE MET 383 far 0 83 0 - 9.2-14.8 Violated in 1 structures by 0.03 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.1-3.4 3.4=100 HG2 MET 83 - QE MET 383 lone 3 78 30 13 3.5-9.1 2961/1897=4, 2949/1782=4...(4) HB2 CYS 69 - QE MET 383 far 0 90 0 - 7.1-10.3 HB2 CYS 69 - QE MET 83 far 0 90 0 - 7.2-10.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.45: HE3 LYS 80 + QE MET 83 OK 45 63 90 80 2.2-5.1 4.1/8123=44, 731/8127=24...(7) HE3 LYS 80 - QE MET 383 far 11 63 18 - 2.8-9.2 HD3 ARG 66 - QE MET 383 far 0 68 0 - 8.3-12.0 Violated in 13 structures by 0.66 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.92: HA LYS 80 + QE MET 83 OK 92 100 100 92 1.8-3.2 730/8123=33...(12) HA LYS 80 - QE MET 383 far 17 100 18 - 4.3-9.1 HA LEU 84 - QE MET 83 far 0 71 0 - 4.7-6.9 HA LEU 84 - QE MET 383 far 0 71 0 - 5.8-10.1 HA ARG 66 - QE MET 383 far 0 96 0 - 7.7-10.0 HA ARG 66 - QE MET 83 far 0 96 0 - 9.2-12.7 HD3 PRO 112 - QE MET 83 far 0 87 0 - 9.7-11.1 Violated in 2 structures by 0.02 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H LEU 73 - QE MET 83 far 0 81 0 - 6.2-8.1 H LEU 73 - QE MET 383 far 0 81 0 - 6.9-10.9 H ARG 70 - QE MET 383 far 0 98 0 - 7.4-10.7 H ARG 70 - QE MET 83 far 0 98 0 - 8.5-10.6 Violated in 20 structures by 2.39 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 100 3.3-4.2 8316/1636=74...(11) HA MET 83 - QE MET 383 far 0 100 0 - 5.5-10.8 Violated in 13 structures by 0.16 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - HA GLU 60 far 0 76 0 - 6.9-7.2 QE PHE 50 - HA GLU 67 far 0 65 0 - 9.4-10.2 Violated in 20 structures by 2.76 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: H GLU 53 - HA GLU 60 far 0 60 0 - 8.1-8.6 Violated in 20 structures by 4.38 A. Peak 8133 from fc12no.peaks (6.91, 1.24, 18.25 ppm; 3.84 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 416 OK 98 98 100 100 1.9-2.7 856=95, 1.7/850=76...(20) QD PHE 92 + QB ALA 116 OK 93 95 100 98 3.6-3.8 2.2/1657=59, 3.8/176=40...(14) HZ PHE 92 + QB ALA 116 OK 93 93 100 100 3.0-3.4 176=79, 117/2.1=73...(13) H LEU 96 - QB ALA 116 far 0 60 0 - 8.0-8.6 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.67, 1.24, 18.25 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - QB ALA 116 far 0 62 0 - 8.0-8.3 HE21 GLN 64 - QB ALA 416 far 0 80 0 - 8.9-10.1 Violated in 20 structures by 3.71 A. Peak 8135 from fc12no.peaks (8.50, 1.24, 18.25 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: H GLN 59 + QB ALA 416 OK 99 99 100 100 3.4-4.0 840=63, 837/8137=40...(16) H ALA 116 + QB ALA 116 OK 96 96 100 100 2.0-2.3 3.0=100 H GLY 127 - QB ALA 116 far 0 99 0 - 8.0-15.5 H LEU 89 - QB ALA 116 far 0 94 0 - 8.2-8.4 H GLN 101 - QB ALA 116 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.24, 18.25 ppm; 3.15 A): 2 out of 9 assignments used, quality = 0.96: QB GLN 59 + QB ALA 416 OK 92 98 100 94 4.1-4.6 2.5/1622=48, 837/840=34...(10) HB2 PRO 112 + QB ALA 116 OK 54 80 100 67 4.3-4.6 8265/8301=29...(9) QB GLU 114 - QB ALA 116 far 0 99 0 - 5.4-5.6 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 6.3-6.3 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.0-7.8 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 7.1-8.2 HG2 PRO 109 - QB ALA 116 far 0 94 0 - 7.4-7.7 QG GLU 90 - QB ALA 116 far 0 80 0 - 10.0-10.9 HG3 PRO 97 - QB ALA 116 far 0 84 0 - 10.0-10.6 Violated in 20 structures by 0.76 A. Peak 8138 from fc12no.peaks (2.36, 1.24, 18.25 ppm; 3.33 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 60 - QB ALA 416 far 0 99 0 - 8.8-9.4 Violated in 20 structures by 5.79 A. Peak 8139 from fc12no.peaks (1.34, 1.24, 18.25 ppm; 3.68 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 62 - QB ALA 416 far 4 75 5 - 4.9-5.9 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 8.3-8.7 HB3 LEU 65 - QB ALA 416 far 0 95 0 - 8.5-9.0 Violated in 20 structures by 1.70 A. Peak 8140 from fc12no.peaks (0.53, 1.24, 18.25 ppm; 3.02 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 0 93 0 - 4.9-5.2 Violated in 20 structures by 1.97 A. Peak 8141 from fc12no.peaks (0.34, 1.24, 18.25 ppm; 3.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.86: HB2 LEU 65 + QB ALA 61 OK 86 89 100 96 4.1-5.1 3.2/1598=64, 3.0/1599=59...(7) HB2 GLU 53 - QB ALA 61 far 2 97 3 - 2.6-6.4 QB ARG 123 - QB ALA 361 far 0 97 0 - 8.4-9.2 HB3 GLU 125 - QB ALA 361 far 0 63 0 - 10.0-16.8 Violated in 19 structures by 0.43 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 - QB ALA 361 far 0 85 0 - 9.6-10.9 Violated in 20 structures by 6.27 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 65 + QB ALA 61 OK 99 99 100 100 3.7-4.6 2.1/1598=82, 2.1/1597=64...(9) QG2 VAL 119 - QB ALA 361 far 2 100 3 - 5.6-6.3 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.3-7.9 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 8.8-11.2 Violated in 10 structures by 0.09 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.2 3.1=100 H LEU 118 - QB ALA 361 far 0 73 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.80: HB THR 56 + QB ALA 55 OK 80 83 100 96 3.6-3.7 3.0/2106=52, 4.0/1707=52...(7) HA ALA 61 - QB ALA 55 far 0 99 0 - 8.3-9.0 HA ARG 123 - QB ALA 355 far 0 90 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.1-4.2 826=90, 2124/2.1=69...(10) Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.29 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - HA GLU 113 far 0 86 0 - 8.3-8.6 QD ARG 48 - HA ARG 66 far 0 42 0 - 8.6-11.5 Violated in 20 structures by 2.76 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 113 far 0 100 0 - 7.8-8.2 Violated in 20 structures by 3.66 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + HA GLU 413 OK 92 99 93 100 4.4-5.7 2.1/3837=66...(20) QD1 LEU 73 + HA ARG 66 OK 39 51 100 76 5.1-5.6 3148/8234=38, 8279=38...(5) QD2 LEU 62 - HA ARG 66 far 1 55 3 - 5.4-7.8 Violated in 20 structures by 0.54 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.61: H CYS 69 + HA ARG 66 OK 46 47 100 98 3.9-4.1 8235/8234=75...(8) H LEU 65 + HA ARG 66 OK 27 33 100 82 5.2-5.4 203=31, 4.0/2355=27...(7) H GLU 60 - HA GLU 413 far 0 70 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.86: HG3 GLU 76 + QG2 VAL 77 OK 86 89 98 100 2.5-5.4 2.5/1731=73, 1.8/2754=50...(10) HG2 PRO 40 - QG2 VAL 77 far 13 100 13 - 5.2-9.0 HB2 PRO 38 - QG2 VAL 77 far 0 100 0 - 9.3-11.3 Violated in 7 structures by 0.31 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.9-3.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.82 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.97: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.2 3.0=100 HE21 GLN 101 + QB ALA 95 OK 58 81 100 73 5.1-5.4 452/3.7=26, 1202/3311=22...(7) H GLY 57 - QB ALA 395 far 0 90 0 - 8.3-8.7 HE21 GLN 59 - QB ALA 395 far 0 87 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.99: HA TYR 52 + QB ALA 395 OK 99 100 100 99 2.8-3.6 2.5/1713=71, 2.9/1727=65...(8) HD2 PRO 58 - QB ALA 395 far 0 97 0 - 8.9-9.4 HA GLN 64 - QB ALA 395 far 0 87 0 - 9.3-9.9 HA ALA 63 - QB ALA 395 far 0 100 0 - 9.7-10.5 HA GLU 85 - QB ALA 95 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.4-4.5 3.5/1111=80, 4.8=76...(11) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 5.0-5.0 3.5/1111=80, 4.8=76...(13) HA LEU 62 - QB ALA 395 far 0 100 0 - 6.0-7.0 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.4-10.3 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + QB ALA 395 OK 96 97 100 100 3.1-4.3 2.1/1711=71, 284/278=65...(9) QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.3-8.7 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 7.7-8.0 Violated in 3 structures by 0.03 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 395 OK 99 99 100 100 3.5-4.0 2.1/1712=89, 281/278=81...(12) Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QB ALA 395 far 7 92 8 - 5.9-8.3 Violated in 20 structures by 2.48 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.31: HB2 LEU 93 + QB ALA 95 OK 31 85 38 97 5.9-6.1 3.0/3274=65...(9) HB2 LEU 65 - QB ALA 395 far 0 100 0 - 6.0-6.9 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 6.3-7.9 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 7.4-7.6 QB ARG 46 - QB ALA 395 far 0 71 0 - 8.7-9.2 QB ARG 123 - QB ALA 95 far 0 73 0 - 8.8-10.3 HB VAL 104 - QB ALA 95 far 0 90 0 - 8.9-9.2 Violated in 20 structures by 1.54 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.55 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - QB ALA 95 far 0 100 0 - 8.5-8.9 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.6-10.8 HG3 GLU 60 - QB ALA 395 far 0 68 0 - 8.8-10.6 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 9.9-10.5 Violated in 20 structures by 2.93 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.67 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 64 - QB ALA 395 far 0 99 0 - 7.6-9.4 Violated in 20 structures by 4.35 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.92: HB3 HIS 51 + QB ALA 395 OK 92 99 98 95 4.9-5.2 3.0/1718=59, 2046=45...(6) QD ARG 48 - QB ALA 395 far 0 71 0 - 6.1-8.4 HB3 CYS 49 - QB ALA 395 far 0 89 0 - 7.5-8.1 Violated in 20 structures by 1.34 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.90: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.2-2.3 3.2=100 QD1 LEU 93 + QD2 LEU 96 OK 34 100 35 98 4.3-6.7 ~3318=67, 877/3260=47...(10) QD1 LEU 118 - QD2 LEU 96 poor 7 99 28 26 4.3-6.3 1313/1315=18, 8292/2.1=6 QD2 LEU 118 - QD2 LEU 96 far 2 73 3 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.37 A): 2 out of 10 assignments used, quality = 1.00: HB3 PRO 58 + QD2 LEU 396 OK 93 94 100 99 2.4-3.5 2140/1753=58, 170/183=56...(12) HG3 PRO 97 + QD2 LEU 96 OK 93 95 98 100 4.0-4.6 2.3/3327=79, 1.8/1748=76...(18) QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.1-8.5 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 6.3-8.8 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 6.9-8.2 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.1-8.7 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.9-8.5 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 9.0-9.3 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.4-13.6 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.93: QB TYR 52 + QD2 LEU 396 OK 93 93 100 100 3.1-4.1 2.3/252=87, 2060=70...(16) Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.1-2.3 4.1=100 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 7.4-9.3 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.52 A): 3 out of 10 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 1.9-2.5 3413=95, 1.8/3327=89...(27) HD3 PRO 58 + QD2 LEU 396 OK 92 98 98 96 4.7-5.5 2156/1753=62...(8) HA GLU 54 + QD2 LEU 396 OK 61 73 98 86 4.7-5.9 2183/240=50, 2184/252=43...(7) HA VAL 104 - QD2 LEU 96 far 2 97 3 - 5.1-7.5 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 6.7-7.5 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 7.3-7.6 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.5-8.7 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 8.3-8.7 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.1-10.5 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.64, 21.81 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.84: HA LEU 73 + QD2 LEU 73 OK 84 84 100 100 2.5-3.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 2 68 3 - 5.8-8.7 HB2 PHE 47 - QD2 LEU 73 far 0 84 0 - 7.4-8.0 HA LEU 73 - QD2 LEU 373 far 0 84 0 - 7.6-9.0 HD2 ARG 70 - QD2 LEU 373 far 0 68 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.26 A): 4 out of 8 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 41 83 50 98 3.4-5.4 2.3/2140=43, 2.3/2131=42...(17) HG2 PRO 97 + QG2 VAL 119 OK 36 100 55 65 4.3-5.3 3411/1753=25...(5) QG GLU 54 + QG2 VAL 419 OK 33 89 53 70 2.9-6.8 243/250=38, 2190/238=31...(6) QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.3-9.3 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.7-11.7 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 8.7-11.4 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.88: H LEU 118 + QG2 VAL 119 OK 88 92 100 96 4.0-5.8 8239/2.1=81, 531/3979=74...(5) H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.7-10.0 Violated in 12 structures by 0.74 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 3.5-3.8 4.3=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.33 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 6.5-7.1 Violated in 20 structures by 3.10 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.2-2.7 3.2=100 HA SER 79 - QG1 VAL 77 far 0 94 0 - 6.6-7.9 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 6.8-9.6 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 388 far 0 99 0 - 5.8-6.2 H GLY 39 - QG1 VAL 77 far 0 90 0 - 6.6-9.3 H GLU 60 - QG1 VAL 388 far 0 90 0 - 8.6-9.2 Violated in 20 structures by 1.97 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.04 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 388 OK 99 100 100 100 1.9-3.9 8207=89, 2.1/8300=50...(21) QD1 LEU 73 - QG1 VAL 388 far 0 100 0 - 5.7-6.5 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 7.4-8.9 HB3 ARG 44 - QG1 VAL 77 far 0 95 0 - 10.0-13.0 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 10.0-11.0 Violated in 14 structures by 0.41 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.69 A): 3 out of 6 assignments used, quality = 0.98: HB3 LEU 62 + QG1 VAL 388 OK 94 99 100 95 3.0-4.1 3.2/8196=64, 3.2/8300=54...(7) HB3 LEU 89 + QG1 VAL 88 OK 51 67 100 75 4.6-5.1 4.0/3166=41, 4.6/8205=32...(6) HG3 GLN 91 + QG1 VAL 88 OK 26 62 100 43 3.1-5.1 1155/1159=34, 3215/8282=12 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.4-8.9 Violated in 3 structures by 0.02 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.45: QG ARG 74 + QG1 VAL 77 OK 45 93 98 49 2.0-5.0 2673/4.3=33, ~2775=17 QG ARG 66 - QG1 VAL 388 far 2 84 3 - 4.9-6.2 QB ALA 63 - QG1 VAL 388 far 0 75 0 - 6.4-6.9 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.9-9.5 Violated in 10 structures by 0.30 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.89: QB ARG 66 + QG1 VAL 388 OK 89 91 98 100 3.8-4.7 2426=62, 2425/2.1=52...(16) QB ALA 61 - QG1 VAL 388 far 2 88 3 - 4.9-5.7 HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 7.5-12.0 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.5-7.9 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 9.1-11.9 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 9.3-9.5 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 9.7-11.5 Violated in 20 structures by 0.89 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.51 A): 3 out of 8 assignments used, quality = 0.96: HG3 GLU 76 + QG1 VAL 77 OK 81 98 88 95 1.9-5.3 2753=41, 2753/2.1=34...(8) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 + QG1 VAL 88 OK 46 65 100 72 4.1-4.5 4.0/3166=37, 4.6/8205=29...(5) HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 5.9-9.4 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 7.0-7.6 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 8.8-12.9 HB2 PRO 38 - QG1 VAL 77 far 0 68 0 - 9.4-11.8 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.07 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 5.6-10.5 HA CYS 69 - QG1 VAL 388 far 0 70 0 - 7.0-7.6 HD3 ARG 70 - QG1 VAL 388 far 0 75 0 - 7.5-11.8 HA CYS 69 - QG1 VAL 77 far 0 71 0 - 9.7-11.0 Violated in 20 structures by 2.27 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.27 A): 3 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + QG1 VAL 88 OK 97 99 100 99 3.9-4.5 2.3/3777=53, 3.0/3796=41...(18) HA ARG 66 + QG1 VAL 388 OK 97 100 98 100 4.0-4.8 8234/2.1=70, 2.5/3147=60...(17) HA LEU 62 + QG1 VAL 388 OK 82 86 100 96 3.0-3.7 779/8196=45, 4.0/8300=33...(13) HA GLU 113 - QG1 VAL 88 far 0 100 0 - 6.3-6.6 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 7.8-10.0 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.3-8.5 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 9.1-9.8 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 9.4-12.3 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 9.7-10.6 Violated in 9 structures by 0.04 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.87: H GLU 90 + QG1 VAL 88 OK 87 94 100 93 4.7-5.1 403/1159=50, 404/4.2=50...(7) H ALA 63 - QG1 VAL 388 far 0 99 0 - 5.8-6.4 H ALA 117 - QG1 VAL 88 far 0 67 0 - 9.0-9.2 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.4-9.9 Violated in 20 structures by 0.81 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 0 62 0 - 6.6-7.1 H LEU 84 - QG1 VAL 77 far 0 63 0 - 9.1-11.8 Violated in 20 structures by 2.54 A. Peak 8207 from fc12no.peaks (0.92, 0.28, 24.07 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.95: QG1 VAL 88 + QD2 LEU 362 OK 95 96 100 100 1.9-3.9 8196=92, 8300/2.1=56...(21) QD1 LEU 93 - QD2 LEU 362 far 0 87 0 - 5.4-7.9 QG2 ILE 100 - QD2 LEU 362 far 0 86 0 - 6.6-7.5 HB3 LEU 96 - QD2 LEU 362 far 0 100 0 - 7.1-8.5 QD2 LEU 86 - QD2 LEU 362 far 0 62 0 - 7.6-11.0 QD1 LEU 118 - QD2 LEU 362 far 0 92 0 - 7.7-8.4 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.8-8.8 Violated in 12 structures by 0.37 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.64: QB ALA 116 + QD2 LEU 362 OK 64 64 100 100 2.4-3.8 1618=65, 1619/2.1=49...(19) HG3 GLN 91 - QD2 LEU 362 far 2 99 3 - 4.8-8.2 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 5.6-5.8 Violated in 10 structures by 0.06 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.85: QB ALA 61 + QD2 LEU 62 OK 85 86 100 100 2.4-2.7 8145/8215=48, 1595=46...(17) HG LEU 96 - QD2 LEU 362 far 2 100 3 - 4.7-6.8 QB ARG 66 - QD2 LEU 62 far 2 92 3 - 4.4-6.5 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.5-9.1 HB2 LEU 122 - QD2 LEU 362 far 0 64 0 - 10.0-11.9 Violated in 1 structures by 0.05 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.53 A): 2 out of 9 assignments used, quality = 0.98: HB2 PRO 112 + QD2 LEU 362 OK 96 96 100 100 2.2-3.9 3752=69, 1.8/8266=55...(27) QB GLN 59 + QD2 LEU 62 OK 57 100 58 100 3.9-5.4 2.5/8211=49, 2.5/8214=40...(26) QB GLU 85 - QD2 LEU 362 far 0 91 0 - 5.2-7.1 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 5.7-7.2 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.5-8.3 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.9-9.0 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.2-9.0 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 8.3-9.4 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.2-10.7 Violated in 9 structures by 0.06 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.91: HG3 GLN 59 + QD2 LEU 62 OK 91 99 93 99 4.6-6.1 2207/2.1=59...(13) HG2 GLU 113 - QD2 LEU 362 far 14 96 15 - 5.4-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 6.8-7.4 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 7.3-9.0 QG GLN 82 - QD2 LEU 362 far 0 96 0 - 8.3-11.4 Violated in 20 structures by 1.19 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.64: HB3 PHE 92 + QD2 LEU 362 OK 64 64 100 100 3.2-4.6 2.7/147=69, 1.8/3238=54...(15) HD3 ARG 66 - QD2 LEU 62 far 0 92 0 - 6.1-7.5 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 9.5-11.3 Violated in 8 structures by 0.14 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.48 A): 1 out of 9 assignments used, quality = 0.22: HA GLU 113 + QD2 LEU 362 OK 22 62 38 97 4.4-5.7 1623/1618=48...(15) HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 5.1-7.0 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 5.4-7.8 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 6.0-6.8 QA GLY 128 - QD2 LEU 362 far 0 95 0 - 7.2-17.9 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 7.5-9.0 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 7.6-8.1 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 8.3-11.2 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 8.4-10.0 Violated in 20 structures by 1.71 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.96: HA GLN 59 + QD2 LEU 62 OK 91 93 98 100 2.0-4.0 2196/2.1=49, 1873/3.2=39...(23) HA ALA 116 + QD2 LEU 362 OK 53 86 63 99 3.9-5.3 2.1/8208=66, ~1619=40...(14) HA LEU 89 - QD2 LEU 362 far 7 98 8 - 3.9-5.8 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.6-6.8 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 6.9-7.7 HA GLN 91 - QD2 LEU 362 far 0 64 0 - 7.0-8.5 HA GLN 82 - QD2 LEU 362 far 0 96 0 - 7.6-10.2 QA GLY 127 - QD2 LEU 362 far 0 70 0 - 10.0-17.9 Violated in 9 structures by 0.16 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.92: H ALA 61 + QD2 LEU 62 OK 92 95 98 100 3.5-3.9 3.1/8209=75, 177/888=71...(9) H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.8-7.7 H GLY 94 - QD2 LEU 362 far 0 67 0 - 7.2-8.4 Violated in 1 structures by 0.09 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.29 A): 2 out of 6 assignments used, quality = 0.99: H GLN 59 + QD2 LEU 62 OK 97 99 98 100 3.9-5.1 8308/2.1=66, 839/2.1=58...(24) H ALA 116 + QD2 LEU 362 OK 79 79 100 100 4.5-5.6 3.0/8208=77, 977=59...(15) H LEU 89 - QD2 LEU 362 far 2 75 3 - 4.9-7.2 H LEU 68 - QD2 LEU 62 far 0 62 0 - 7.4-8.9 H GLN 101 - QD2 LEU 362 far 0 95 0 - 9.4-10.7 H GLY 127 - QD2 LEU 362 far 0 99 0 - 9.7-18.5 Violated in 11 structures by 0.15 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.85 A): 2 out of 11 assignments used, quality = 0.96: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 84 + QD2 LEU 87 OK 56 99 58 99 3.5-5.9 2993/3110=55...(12) HG LEU 87 - QD2 LEU 387 poor 18 90 48 42 3.7-6.2 3132/8187=13, 3127=10...(8) HG LEU 86 - QD2 LEU 387 far 13 85 15 - 5.0-7.3 HG2 GLN 91 - QD2 LEU 87 far 7 92 8 - 3.9-7.5 HG LEU 86 - QD2 LEU 87 far 0 85 0 - 5.8-6.7 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 6.6-7.8 HG LEU 84 - QD2 LEU 387 far 0 99 0 - 7.2-9.5 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 9.2-10.3 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 9.5-11.9 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 far 0 66 0 - 7.2-8.5 HG2 GLU 85 - QD2 LEU 387 far 0 66 0 - 8.6-11.8 Violated in 20 structures by 3.29 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.17 A): 0 out of 7 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 387 far 0 98 0 - 6.2-7.2 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 6.5-8.1 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 6.8-8.2 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 7.8-10.0 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 8.3-11.6 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 8.4-10.3 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 9.3-10.6 Violated in 20 structures by 1.62 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.13 A): 1 out of 8 assignments used, quality = 0.87: HG LEU 73 + QD2 LEU 387 OK 87 95 93 99 3.5-3.9 2.1/8280=52, 2.1/8187=35...(19) ?HB3 LEU 73 - QD2 LEU 387 far 5 97 5 - 4.6-5.1 QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 5.7-8.5 HG LEU 73 - QD2 LEU 87 far 0 95 0 - 5.9-7.5 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 7.7-10.4 QD1 LEU 89 - QD2 LEU 387 far 0 93 0 - 8.0-9.9 QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 9.9-11.1 Violated in 20 structures by 0.72 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.63: QG ARG 66 + QG2 VAL 388 OK 63 93 68 100 4.3-5.4 2.1/2425=69, 2411=67...(12) QB ALA 63 - QG2 VAL 388 far 0 63 0 - 6.8-7.5 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 9.0-9.9 Violated in 20 structures by 1.39 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.38 A): 4 out of 6 assignments used, quality = 0.99: HG3 PRO 112 + QG2 VAL 88 OK 91 93 100 98 4.2-4.6 3777/2.1=56, 3778=46...(11) QB ARG 66 + QG2 VAL 388 OK 71 71 100 100 3.2-4.0 2.5/8234=67, 2.1/3144=63...(12) HG LEU 84 + QG2 VAL 88 OK 56 89 95 67 3.6-4.9 ~2998=29, ~3001=26...(4) HG LEU 87 + QG2 VAL 88 OK 37 65 100 57 3.1-3.7 5.2/1107=19...(5) HG2 GLN 91 - QG2 VAL 88 far 15 100 15 - 4.4-6.2 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.70: HB3 CYS 69 + QG2 VAL 388 OK 70 71 100 99 3.1-3.7 1.8/2561=61, 2557=48...(8) HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 5.5-5.8 Violated in 1 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.95: HA CYS 69 + QG2 VAL 388 OK 89 95 95 100 5.0-5.6 3.0/8235=69, 3.0/8232=67...(10) HB2 PHE 92 + QG2 VAL 88 OK 48 65 100 74 5.2-5.4 1158/1160=44, ~150=36...(4) Violated in 20 structures by 0.61 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.04 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 388 OK 99 99 100 99 2.6-3.3 2429=70, 2.5/2425=41...(18) HA LEU 62 - QG2 VAL 388 far 7 96 8 - 4.3-5.0 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 5.4-5.9 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 7.7-8.4 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 8.4-8.6 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.6-9.9 Violated in 6 structures by 0.03 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.82: H CYS 69 + QG2 VAL 388 OK 82 87 100 95 4.2-4.6 4.0/8232=42, 4.0/2561=37...(8) H LEU 65 - QG2 VAL 388 poor 16 78 20 - 4.8-5.8 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 9.1-11.6 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 9.6-13.9 Violated in 20 structures by 0.73 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 2.9-3.5 3319=100, 2.1/3949=90...(16) Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.52: H LEU 118 + QG1 VAL 119 OK 52 99 55 96 3.4-5.8 531/3969=80, 8191/2.1=61...(5) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.4-10.0 Violated in 8 structures by 0.68 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.64: QE TYR 52 + QG1 VAL 419 OK 64 65 100 97 2.3-4.0 238/2.1=60, ~250=57...(9) Violated in 0 structures by 0.00 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.29 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 358 far 0 97 0 - 7.9-9.1 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 9.2-9.8 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 9.3-12.4 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 9.5-10.2 Violated in 20 structures by 3.33 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 - HB3 ASP 120 far 0 100 0 - 9.3-12.2 Violated in 20 structures by 7.64 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.17 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 - HB2 ASP 120 far 0 100 0 - 8.5-11.1 Violated in 20 structures by 6.43 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 3.0-3.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 384 far 5 99 5 - 5.3-6.8 QD1 LEU 89 - QB LEU 84 far 0 89 0 - 8.5-9.0 Violated in 20 structures by 1.86 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.93: HA ARG 66 + QB LEU 384 OK 88 99 100 88 2.6-3.6 2431/2.4=38, ~3027=33...(9) HA LYS 80 + QB LEU 84 OK 46 100 48 97 4.9-6.2 2861/2.5=65...(11) HA LEU 62 - QB LEU 384 far 0 95 0 - 6.8-7.8 HD3 PRO 112 - QB LEU 84 far 0 96 0 - 7.2-7.4 HA GLU 113 - QB LEU 84 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.84: H ARG 70 + QB LEU 384 OK 84 89 100 95 4.4-5.6 8321/2.4=72, ~2996=48...(6) H LEU 73 - QB LEU 384 far 2 95 3 - 5.8-7.3 Violated in 18 structures by 0.45 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - HG3 GLU 113 far 0 100 0 - 9.4-10.5 Violated in 20 structures by 5.94 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - HG2 GLU 113 far 0 100 0 - 9.6-9.9 Violated in 20 structures by 5.17 A. Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 116 + HB3 PRO 358 OK 95 96 100 100 3.2-3.7 2.1/2138=70, 8259/1.8=57...(19) HA ALA 115 - HB3 PRO 358 far 0 77 0 - 7.5-8.1 HA LEU 89 - HB3 PRO 358 far 0 79 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.78 A): 2 out of 3 assignments used, quality = 0.75: HE22 GLN 59 + HB3 PRO 58 OK 52 89 63 93 3.8-6.2 1.7/848=38, 2162/3.0=36...(11) QD PHE 92 + HB3 PRO 358 OK 49 94 53 99 4.9-5.6 3.8/170=48, ~156=40...(17) H LEU 96 - HB3 PRO 358 far 0 97 0 - 6.7-8.0 Violated in 19 structures by 0.73 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.92 A): 3 out of 4 assignments used, quality = 0.94: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 3.0-3.0 2.3=100 HB VAL 119 + HB3 PRO 358 OK 57 57 100 100 2.6-4.3 2.1/2140=66, 2.1/2139=58...(17) QG GLU 54 + HB3 PRO 58 OK 32 72 78 57 4.9-7.5 3.4/2141=19...(5) HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 99 - HB3 PRO 358 far 0 97 0 - 8.2-11.3 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 9.2-10.0 Violated in 20 structures by 4.74 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 116 + HB3 PRO 358 OK 96 96 100 100 3.4-4.2 2.1/8252=76, 2132/1.8=68...(17) Violated in 1 structures by 0.01 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 93 - HB3 PRO 358 far 0 83 0 - 6.9-10.0 QD1 LEU 118 - HB3 PRO 358 far 0 77 0 - 7.8-8.3 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 9.8-10.9 Violated in 20 structures by 3.06 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 116 + HB2 PRO 358 OK 98 98 100 100 2.4-3.0 8252/1.8=90, 2.1/2132=77...(18) HA ALA 115 - HB2 PRO 358 far 0 81 0 - 7.1-7.7 HA LEU 89 - HB2 PRO 358 far 0 83 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 92 + HB2 PRO 358 OK 100 100 100 100 4.8-5.3 2.2/156=67, 3.8/168=55...(15) HE22 GLN 59 + HB2 PRO 58 OK 92 99 100 93 2.3-4.6 8254/1.8=41, 2162/3.0=40...(7) HZ PHE 92 + HB2 PRO 358 OK 60 60 100 100 2.0-2.5 2.2/156=67, 168=60...(18) H LEU 96 - HB2 PRO 358 far 0 93 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 6.4-9.0 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 358 OK 100 100 100 100 2.0-2.7 2138/1.8=93, 2.1/2136=78...(15) Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.94 A): 2 out of 14 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 2.7-3.4 2.5/3123=76, 3114/2.1=58...(25) HB2 LEU 86 + QD1 LEU 87 OK 64 99 83 78 3.4-5.9 3084/3096=45...(4) QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.2-10.0 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 6.3-6.8 QE MET 83 - QD1 LEU 87 far 0 96 0 - 6.4-8.6 QE MET 83 - QD1 LEU 387 far 0 96 0 - 6.5-9.6 HB2 LEU 86 - QD1 LEU 387 far 0 99 0 - 6.6-8.7 HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 7.3-9.0 QB LEU 84 - QD1 LEU 387 far 0 97 0 - 8.6-10.5 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 8.9-11.7 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 8.9-9.8 HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.93: HA ARG 66 + QD1 LEU 387 OK 76 94 100 81 4.7-5.5 2431=40, 8279/8277=25...(10) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 2.0-3.5 2.5/3117=90, 2.9/3097=56...(16) HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 6.1-6.7 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 6.9-9.0 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 7.2-7.9 HA LEU 84 - QD1 LEU 387 far 0 69 0 - 7.6-9.6 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 8.9-9.3 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 9.2-12.1 HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.62: HZ PHE 47 + QD1 LEU 387 OK 62 66 100 94 2.0-2.7 296/2.1=59, 321/1123=29...(14) HD1 TRP 72 - QD1 LEU 387 far 0 74 0 - 7.7-8.1 HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.88 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.38 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 - HB2 CYS 69 far 10 100 10 - 5.2-5.7 Violated in 20 structures by 1.61 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.16 A): 2 out of 8 assignments used, quality = 0.88: HA ARG 66 + QD1 LEU 73 OK 70 86 100 81 5.1-5.6 2431/8277=30...(6) HA LEU 84 + QD1 LEU 373 OK 61 61 100 100 2.5-3.7 3.8/2997=66, 2.5/2939=62...(20) HA LYS 80 - QD1 LEU 373 far 0 93 0 - 5.8-7.2 HA LEU 84 - QD1 LEU 73 far 0 61 0 - 7.1-8.3 HA LYS 80 - QD1 LEU 73 far 0 93 0 - 7.4-9.5 HD3 PRO 112 - QD1 LEU 373 far 0 76 0 - 8.8-9.8 HA LEU 45 - QD1 LEU 73 far 0 61 0 - 9.2-9.8 HA LEU 62 - QD1 LEU 73 far 0 91 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-4.2 2261=90, 2374/2.1=79...(24) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.7-8.1 Violated in 3 structures by 0.02 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 365 OK 99 99 100 100 2.1-4.1 8207/2261=51...(19) QD1 LEU 93 - QD1 LEU 365 far 0 78 0 - 6.2-9.3 HB3 LEU 96 - QD1 LEU 365 far 0 99 0 - 8.0-10.2 QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 8.2-9.7 QD2 LEU 86 - QD1 LEU 365 far 0 76 0 - 9.0-11.1 QD1 LEU 118 - QD1 LEU 365 far 0 85 0 - 9.7-11.4 Violated in 3 structures by 0.06 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.62: QB ALA 95 + QD1 LEU 365 OK 62 63 100 99 3.1-4.3 8168=63, 3232/2394=49...(12) QG ARG 66 - QD1 LEU 65 far 7 99 8 - 5.0-6.3 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.5-9.6 Violated in 1 structures by 0.02 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.52: HG2 GLN 91 + QD1 LEU 365 OK 52 99 53 100 3.7-5.9 8296/2.1=85, ~8294=54...(10) HG3 PRO 112 - QD1 LEU 365 far 0 99 0 - 6.0-8.3 HG LEU 87 - QD1 LEU 365 far 0 81 0 - 7.9-9.3 HG LEU 84 - QD1 LEU 365 far 0 97 0 - 8.1-9.9 HB ILE 100 - QD1 LEU 365 far 0 92 0 - 9.8-11.6 Violated in 17 structures by 1.31 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.60: HB3 PHE 92 + QD1 LEU 365 OK 60 71 85 100 4.0-6.4 2.7/8289=80, 1.8/8286=76...(12) HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.2-7.7 HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 6.2-7.1 Violated in 16 structures by 0.39 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 365 OK 97 97 100 100 2.6-5.0 2.7/8289=80, 1.8/8285=77...(14) HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 6.5-8.0 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.9-8.1 Violated in 3 structures by 0.09 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 1.9-3.8 167=80, 793/2.1=68...(17) HA LEU 89 - QD1 LEU 365 far 0 97 0 - 5.3-7.7 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.3-9.1 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 9.4-11.5 HA GLN 82 - QD1 LEU 365 far 0 63 0 - 9.6-11.2 Violated in 17 structures by 0.24 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 365 OK 89 89 100 100 2.3-4.6 3230=89, 3.7/8289=47...(20) HA ARG 46 - QD1 LEU 65 far 0 60 0 - 7.2-9.4 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 7.6-9.6 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 9.2-12.9 Violated in 3 structures by 0.13 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.93: QD PHE 92 + QD1 LEU 365 OK 93 96 98 99 3.0-4.6 149=51, 3.7/2394=41...(19) H PHE 50 - QD1 LEU 65 far 5 97 5 - 4.7-6.2 H LEU 96 - QD1 LEU 365 far 0 60 0 - 5.6-7.8 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 5.9-7.4 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 6.9-9.3 Violated in 6 structures by 0.18 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.04 A): 4 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.4-2.5 3.2=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.9-2.4 1609=95, 3465/2.1=84...(33) QD1 LEU 93 + QD1 LEU 96 OK 76 78 98 100 2.4-4.6 2.1/3318=92, 2.1/3265=57...(17) QD1 LEU 118 + QD1 LEU 96 OK 51 85 98 62 4.4-4.8 3941/3590=31...(7) QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.0-6.2 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 7.3-8.6 QD2 LEU 86 - QD2 LEU 365 far 0 82 0 - 8.9-10.3 QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 9.1-10.6 QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 9.3-12.9 Violated in 20 structures by 3.83 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.72: HG3 GLN 91 + QD2 LEU 365 OK 72 73 100 99 1.9-4.5 1.8/8296=83, 3216=57...(9) HB3 LEU 62 - QD2 LEU 65 far 14 96 15 - 4.2-6.3 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 6.2-7.8 Violated in 2 structures by 0.04 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 95 + QD2 LEU 365 OK 99 99 100 100 3.5-4.0 1711=87, 1712/2.1=71...(14) QG ARG 48 + QD2 LEU 65 OK 43 95 83 55 4.8-7.3 1987/2404=30, 777/779=17...(4) QG ARG 66 - QD2 LEU 65 far 0 91 0 - 5.4-6.5 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.9-9.2 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.3-12.8 Violated in 2 structures by 0.00 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.90: HG2 GLN 91 + QD2 LEU 365 OK 90 100 93 98 2.0-5.1 1.8/8294=64, 3214=55...(9) QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.4-5.9 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 5.6-7.5 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 6.9-7.8 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 7.2-9.1 Violated in 17 structures by 0.38 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.4-3.8 168=100, 8287/2.1=74...(16) HA LEU 89 - QD2 LEU 365 far 12 82 15 - 4.9-6.4 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.4-9.9 HA ALA 115 - QD2 LEU 365 far 0 80 0 - 9.2-11.4 Violated in 2 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.02 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - QD2 LEU 365 far 0 62 0 - 6.3-7.4 Violated in 20 structures by 3.18 A. Peak 8300 from fc12no.peaks (0.92, 0.48, 25.37 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.95: QG1 VAL 88 + QD1 LEU 362 OK 95 97 100 99 1.8-3.2 8207/2.1=73, 2288/2.1=36...(18) QD1 LEU 93 - QD1 LEU 362 far 0 89 0 - 5.5-7.4 QD2 LEU 86 - QD1 LEU 362 far 0 63 0 - 7.0-9.2 QG2 ILE 100 - QD1 LEU 362 far 0 87 0 - 7.3-8.7 QD1 LEU 118 - QD1 LEU 362 far 0 93 0 - 7.6-8.7 QD2 LEU 118 - QD1 LEU 362 far 0 100 0 - 7.6-9.1 HB3 LEU 96 - QD1 LEU 362 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 362 OK 100 100 100 100 2.3-4.4 1619=99, 1618/2.1=58...(26) HG3 GLN 91 - QD1 LEU 362 far 2 63 3 - 4.5-8.5 Violated in 12 structures by 0.53 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.30: QB ARG 66 + QD1 LEU 62 OK 30 100 58 52 4.1-5.6 ~948=20, 185/4.0=16...(5) HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 5.4-9.4 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 6.3-7.3 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 7.8-9.1 Violated in 20 structures by 1.28 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.56 A): 3 out of 9 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 1.9-2.3 3792=59, 3752/2.1=58...(27) QB GLN 59 + QD1 LEU 62 OK 40 95 43 100 4.1-6.2 2.5/2196=51, 3.2/8308=45...(24) QB GLU 85 + QD1 LEU 362 OK 21 68 68 47 4.1-5.6 3033/8300=24...(4) HB3 PRO 58 - QD1 LEU 62 far 2 78 3 - 5.0-7.2 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.6-8.0 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 7.2-8.8 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.7-9.1 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.8-8.5 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.40 A): 2 out of 8 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 1.9-3.7 779/2.1=67, 4.0=61...(21) HA GLU 113 + QD1 LEU 362 OK 74 100 75 99 3.1-5.4 3837=53, 3842/8301=48...(19) HD3 PRO 112 - QD1 LEU 362 far 10 97 10 - 4.8-5.4 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 5.0-7.0 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 6.8-9.1 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.8-10.3 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 9.2-10.7 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 9.6-10.3 Violated in 5 structures by 0.02 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.82 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 5.9-8.1 HA GLU 90 - QD1 LEU 362 far 0 92 0 - 7.6-8.9 Violated in 20 structures by 2.67 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.35: H GLN 59 + QD1 LEU 62 OK 35 83 43 100 4.4-6.8 3.0/2196=59, 840/1619=45...(24) H GLU 53 - QD1 LEU 62 far 0 78 0 - 8.1-9.2 Violated in 20 structures by 1.96 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.42: H ALA 115 + QD1 LEU 362 OK 42 100 43 100 5.4-6.8 1288=77, 1285/8301=67...(9) H ARG 70 - QD1 LEU 62 far 0 97 0 - 8.4-10.6 H GLY 121 - QD1 LEU 362 far 0 93 0 - 9.3-11.7 Violated in 20 structures by 1.68 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 4.4-4.9 905=98, 899/3.2=77...(10) H GLU 90 - QD1 LEU 362 far 0 76 0 - 6.5-7.8 H HIS 51 - QD1 LEU 62 far 0 100 0 - 8.9-10.9 Violated in 19 structures by 0.31 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.75 A): 1 out of 4 assignments used, quality = 0.60: QD1 LEU 73 + QD1 LEU 384 OK 60 68 100 88 1.8-3.3 2.1/3067=30, 3.2/1933=25...(14) ?HB3 LEU 73 - QD1 LEU 384 lone 1 36 58 5 3.1-5.7 1777/3067=5 QD1 LEU 73 - QD1 LEU 84 far 0 68 0 - 5.9-9.2 Violated in 4 structures by 0.12 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.55 A): 2 out of 12 assignments used, quality = 0.93: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD1 LEU 84 OK 29 99 38 78 3.4-5.6 3126=18, 2.1/3109=17...(16) QE MET 83 - QD1 LEU 84 poor 18 60 30 - 2.5-6.4 QE MET 83 - QD1 LEU 384 far 3 60 5 - 3.6-8.1 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 5.4-9.6 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 6.7-8.8 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 6.8-11.1 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 7.1-10.9 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 7.3-7.9 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 8.0-12.3 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 9.6-11.1 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.55 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 8.2-9.0 Violated in 20 structures by 5.18 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.69: HD3 PRO 75 + QD1 LEU 384 OK 58 100 65 89 3.2-5.1 1.8/3006=55...(9) HD3 ARG 70 + QD1 LEU 384 OK 26 93 30 94 1.9-7.6 3.0/2574=41, 3.0/2572=36...(10) QD ARG 74 - QD1 LEU 384 far 0 89 0 - 6.7-8.6 HD3 PRO 75 - QD1 LEU 84 far 0 100 0 - 7.0-11.1 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 9.2-10.7 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 9.6-14.0 Violated in 18 structures by 0.75 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.55: HA MET 83 + QD1 LEU 84 OK 55 100 58 96 4.3-6.6 1640/1636=47...(13) HA MET 83 - QD1 LEU 384 far 0 100 0 - 6.2-9.7 Violated in 20 structures by 2.13 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 5.4-5.9 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 9.4-9.9 Violated in 20 structures by 2.16 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.18 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QD1 LEU 384 far 0 87 0 - 5.8-7.5 Violated in 20 structures by 2.33 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.27: H LEU 87 + QD1 LEU 84 OK 27 60 58 79 4.7-6.6 4.6/3023=30, 3011/2.5=22...(9) H LEU 87 - QD1 LEU 384 far 0 60 0 - 7.6-11.3 Violated in 20 structures by 1.21 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.47: H ARG 70 + QD1 LEU 384 OK 47 100 48 100 2.7-5.5 990=63, 2.9/2996=57...(16) H LEU 73 - QD1 LEU 384 poor 17 60 28 - 4.2-6.2 H LEU 73 - QD1 LEU 84 far 0 60 0 - 8.7-12.3 Violated in 12 structures by 1.00 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.26: H GLN 71 + QD1 LEU 384 OK 26 81 33 98 4.6-7.4 3.5/2996=62, 4.0/2573=46...(7) Violated in 20 structures by 2.15 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.38: H CYS 69 + QD1 LEU 384 OK 38 95 45 88 4.2-6.6 194/8321=61, 984/3002=33...(8) H LEU 65 - QD1 LEU 384 far 0 65 0 - 6.6-9.8 Violated in 20 structures by 1.40 A. Peak 8324 from fc12no.peaks (3.92, 1.24, 18.25 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 + QB ALA 116 OK 93 95 100 98 5.0-5.0 3.6/981=53, 3.0/1285=42...(13) HA LEU 89 - QB ALA 116 far 0 96 0 - 6.3-6.6 HA LEU 65 - QB ALA 416 far 0 99 0 - 10.0-10.5 HA GLN 82 - QB ALA 116 far 0 62 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 3.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 3.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 117.96 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.72: HG LEU 96 + QE TYR 352 OK 60 60 100 100 2.9-4.9 2.1/3346=75, ~252=61...(16) HG2 ARG 123 + QE TYR 352 OK 31 55 93 62 4.9-6.0 2.5/4040=53...(3) HB2 LEU 122 - QE TYR 352 far 0 92 0 - 6.6-7.4 HG2 ARG 103 - QE TYR 352 far 0 79 0 - 9.6-11.0 Violated in 6 structures by 0.03 A. Peak 8332 from fc12no.peaks (2.22, 6.55, 117.96 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.57: HG3 PRO 58 + QE TYR 52 OK 57 57 100 100 4.1-4.5 2.3/230=69, 3.8/46=56...(10) Violated in 20 structures by 0.21 A. Peak 8333 from fc12no.peaks (3.81, 6.55, 117.96 ppm; 4.07 A): 3 out of 7 assignments used, quality = 1.00: HD3 PRO 58 + QE TYR 52 OK 89 90 100 100 3.0-3.4 2.3/8332=68, 3.0/230=59...(15) HD2 PRO 97 + QE TYR 352 OK 87 87 100 100 2.5-3.1 1.8/228=66, 3423=59...(17) HA GLU 54 + QE TYR 52 OK 64 64 100 100 2.0-3.3 2183=75, 3.4/2190=55...(20) HA LEU 62 - QE TYR 52 far 0 55 0 - 7.6-8.5 HD3 PRO 98 - QE TYR 352 far 0 55 0 - 7.7-8.5 HA3 GLY 94 - QE TYR 352 far 0 71 0 - 9.3-9.6 HA GLU 113 - QE TYR 352 far 0 87 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8334 from fc12no.peaks (4.02, 6.55, 117.96 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 92 - QE TYR 352 far 0 55 0 - 6.4-7.2 HA ILE 100 - QE TYR 352 far 0 88 0 - 6.6-7.0 Violated in 20 structures by 2.02 A. Peak 8335 from fc12no.peaks (6.53, 6.55, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 0.89: QE TYR 52 + QE TYR 52 OK 89 89 - 100 Peak 8336 from fc12no.peaks (6.81, 6.55, 117.96 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.90: QD TYR 52 + QE TYR 52 OK 90 90 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 8337 from fc12no.peaks (6.92, 6.55, 117.96 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.43: QD PHE 92 + QE TYR 352 OK 43 89 50 98 4.4-5.4 2.2/109=61, 326=51...(13) H LEU 96 - QE TYR 352 far 7 88 8 - 5.0-5.6 HE22 GLN 59 - QE TYR 52 far 0 85 0 - 6.1-8.4 Violated in 20 structures by 1.50 A. Peak 8338 from fc12no.peaks (2.29, 6.83, 132.52 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.98: HG2 PRO 97 + QD TYR 352 OK 95 95 100 100 4.9-5.6 2.3/241=83, 2.3/3426=66...(18) QG GLU 54 + QD TYR 52 OK 72 72 100 100 3.8-4.7 2191=80, 2190/2.2=69...(14) HB VAL 119 - QD TYR 352 far 4 83 5 - 6.0-6.6 HG2 PRO 58 - QD TYR 52 far 0 65 0 - 6.3-6.6 HB2 GLN 64 - QD TYR 52 far 0 95 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8341 from fc12no.peaks (1.57, 6.83, 132.52 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.65: HB2 LEU 96 + QD TYR 352 OK 65 65 100 100 4.4-4.9 3.2/4110=66, 3.0/8344=65...(19) HG12 ILE 100 - QD TYR 352 far 0 91 0 - 6.8-7.6 QB ALA 63 - QD TYR 52 far 0 76 0 - 7.9-8.7 HB3 LEU 122 - QD TYR 352 far 0 95 0 - 9.5-10.9 Violated in 20 structures by 0.52 A. Peak 8342 from fc12no.peaks (1.84, 6.83, 132.52 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.54: HB ILE 100 + QD TYR 352 OK 54 58 98 96 5.0-5.6 3.2/3486=58, ~8114=38...(8) HG2 ARG 123 - QD TYR 352 far 0 74 0 - 7.0-8.1 HB2 LEU 122 - QD TYR 352 far 0 93 0 - 8.6-9.4 HG2 GLN 91 - QD TYR 352 far 0 94 0 - 8.6-10.5 Violated in 20 structures by 1.27 A. Peak 8343 from fc12no.peaks (3.79, 6.83, 132.52 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.86: HD2 PRO 97 + QD TYR 352 OK 62 62 100 100 3.1-3.7 1.8/241=80, 3.8/8344=50...(20) HD3 PRO 58 + QD TYR 52 OK 62 70 90 100 5.3-5.6 3.6/42=52, 2161=49...(15) HA LEU 62 - QD TYR 52 far 0 88 0 - 6.7-7.5 HA3 GLY 94 - QD TYR 352 far 0 94 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 8344 from fc12no.peaks (4.05, 6.83, 132.52 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.73: HA LEU 96 + QD TYR 352 OK 73 74 100 99 1.9-2.0 3.0/8341=57, 3.8/241=53...(12) Violated in 0 structures by 0.00 A. Peak 8345 from fc12no.peaks (6.89, 6.83, 132.52 ppm; 4.20 A): 2 out of 5 assignments used, quality = 0.97: HZ PHE 92 + QD TYR 352 OK 92 95 100 97 4.5-5.1 115/2.2=69, 171/1665=50...(5) QD PHE 92 + QD TYR 352 OK 57 65 100 87 3.5-4.3 ~109=47, 326/2.2=45...(6) HE22 GLN 64 - QD TYR 52 far 0 67 0 - 6.5-9.8 HE22 GLN 59 - QD TYR 52 far 0 74 0 - 7.4-9.4 H PHE 50 - QD TYR 52 far 0 95 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 8346 from fc12no.peaks (6.52, 6.83, 132.52 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.80: QE TYR 52 + QD TYR 52 OK 80 80 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.858 Average number of used assignments : 1.222 Average rank of reference assignment: 1.090 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.73 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 6 2 9 H GLY 128 7.940 25 0 3 QA GLY 128 3.838 50 0 2 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 0 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 0 0 7 HA3 GLY 339 4.211 0 0 7 HA PRO 340 4.693 0 0 9 QB PRO 340 2.736 0 0 8 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 8 HD3 PRO 340 3.697 0 0 8 H GLU 341 7.963 0 0 14 HA GLU 341 4.466 0 0 9 HB2 GLU 341 2.051 0 0 6 HB3 GLU 341 1.796 0 0 6 HG2 GLU 341 2.316 0 0 6 HG3 GLU 341 2.194 0 0 6 H ALA 342 7.875 0 0 11 HA ALA 342 4.059 0 0 10 QB ALA 342 1.443 0 0 10 H ALA 343 7.858 0 0 7 HA ALA 343 4.047 1 0 8 QB ALA 343 1.609 1 0 12 H ARG 344 8.426 0 0 10 HA ARG 344 2.733 0 0 12 HB2 ARG 344 1.502 0 0 13 HB3 ARG 344 0.295 0 0 13 HG2 ARG 344 0.604 0 0 7 HG3 ARG 344 -0.750 0 0 7 HD2 ARG 344 3.183 1 0 7 HD3 ARG 344 2.608 0 0 7 HE ARG 344 8.632 0 0 6 H LEU 345 8.111 1 0 12 HA LEU 345 3.763 1 0 9 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 7 QD1 LEU 345 0.818 1 0 8 QD2 LEU 345 0.728 1 0 8 H ARG 346 7.543 1 0 10 HA ARG 346 3.980 1 0 8 QB ARG 346 1.924 1 0 8 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 11 H PHE 347 7.650 2 0 10 HA PHE 347 4.429 0 0 12 HB2 PHE 347 3.273 0 0 14 HB3 PHE 347 3.035 4 0 14 QD PHE 347 7.244 8 3 25 H ARG 348 8.370 4 0 10 HA ARG 348 3.834 6 2 10 QB ARG 348 1.783 0 0 6 QG ARG 348 1.618 0 0 9 QD ARG 348 2.841 2 0 5 HE ARG 348 9.927 3 0 4 H CYS 349 8.028 2 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 1 0 4 HB3 CYS 349 2.883 1 0 4 H PHE 350 6.894 4 1 6 HA PHE 350 4.141 3 0 5 HB2 PHE 350 3.259 3 1 13 HB3 PHE 350 2.614 4 1 13 QD PHE 350 7.023 8 2 14 QE PHE 350 7.291 9 3 13 H HIS 351 7.725 3 1 6 HA HIS 351 4.724 0 0 5 HB2 HIS 351 2.961 3 1 5 HB3 HIS 351 2.874 4 1 5 HD2 HIS 351 7.036 0 0 3 HA TYR 352 4.101 9 1 7 QB TYR 352 2.784 3 3 14 H GLU 353 8.449 2 0 9 HA GLU 353 4.233 4 0 6 HB2 GLU 353 1.973 2 0 9 HB3 GLU 353 1.791 2 0 9 QG GLU 353 2.152 5 0 8 H GLU 354 8.438 12 1 7 HA GLU 354 3.831 3 0 9 QB GLU 354 2.017 2 0 5 QG GLU 354 2.264 8 2 7 H ALA 355 8.401 5 0 10 HA ALA 355 4.279 2 0 3 QB ALA 355 1.433 4 0 7 H THR 356 7.716 2 0 10 HA THR 356 4.253 3 0 4 HB THR 356 4.290 1 0 5 QG2 THR 356 1.283 4 0 17 H GLY 357 7.616 5 0 7 HA2 GLY 357 4.208 3 0 7 HA3 GLY 357 4.423 1 0 7 HA PRO 358 4.609 3 0 11 HG2 PRO 358 2.261 8 0 17 HG3 PRO 358 2.195 5 1 17 HD2 PRO 358 4.091 8 1 13 HD3 PRO 358 3.815 9 2 13 H GLN 359 8.491 14 2 14 HA GLN 359 3.955 8 1 14 QB GLN 359 2.109 4 0 7 HG2 GLN 359 2.502 6 1 8 HG3 GLN 359 2.449 5 1 8 H GLU 360 8.578 6 0 9 HA GLU 360 4.223 1 0 8 HB2 GLU 360 2.125 2 0 7 HB3 GLU 360 2.004 2 0 7 HG2 GLU 360 2.406 0 0 7 HG3 GLU 360 2.354 0 0 7 H ALA 361 7.789 5 1 11 HA ALA 361 4.316 4 0 10 QB ALA 361 1.893 17 2 17 H LEU 362 8.120 13 3 13 HA LEU 362 3.781 12 1 14 HB2 LEU 362 1.753 8 0 10 HB3 LEU 362 1.314 6 0 10 H ALA 363 7.728 6 0 8 HA ALA 363 4.101 0 0 6 QB ALA 363 1.549 4 0 8 H GLN 364 8.129 2 0 12 HA GLN 364 4.120 0 0 10 HB2 GLN 364 2.283 0 0 8 HB3 GLN 364 2.140 2 0 8 HG2 GLN 364 2.726 0 0 11 HG3 GLN 364 2.482 0 0 11 HE21 GLN 364 7.652 2 0 8 HE22 GLN 364 6.870 0 0 8 H LEU 365 8.628 6 0 14 HA LEU 365 3.917 3 0 13 HB2 LEU 365 1.946 7 1 12 HB3 LEU 365 1.349 7 2 12 HG LEU 365 0.976 6 0 9 QD2 LEU 365 0.598 18 8 30 HD2 ARG 366 3.089 12 0 4 HD3 ARG 366 3.038 13 0 4 H GLU 367 7.387 7 1 10 HA GLU 367 4.212 5 0 10 QB GLU 367 2.121 6 0 7 HG2 GLU 367 2.374 0 0 13 HG3 GLU 367 2.254 0 0 13 H LEU 368 8.514 10 0 12 HA LEU 368 4.067 0 0 12 HB2 LEU 368 2.162 1 0 14 HB3 LEU 368 1.515 1 0 14 HG LEU 368 2.039 1 0 10 QD1 LEU 368 1.047 5 0 19 QD2 LEU 368 0.967 1 0 19 H CYS 369 8.588 2 0 12 HA CYS 369 3.116 3 2 13 HB2 CYS 369 2.601 6 2 17 HB3 CYS 369 2.508 5 3 17 H ARG 370 7.962 3 2 8 HA ARG 370 3.616 2 1 13 QB ARG 370 1.978 4 1 11 HG2 ARG 370 1.745 3 1 8 HG3 ARG 370 1.528 4 1 8 HD2 ARG 370 3.228 4 1 5 H GLN 371 8.308 5 1 9 HA GLN 371 3.978 0 0 8 QB GLN 371 2.140 0 0 10 HG2 GLN 371 2.706 0 0 7 HG3 GLN 371 2.449 1 0 7 HE21 GLN 371 7.863 0 0 9 HE22 GLN 371 6.725 0 0 9 H TRP 372 7.345 5 0 11 HA TRP 372 4.888 0 0 8 HB2 TRP 372 3.321 0 0 13 HB3 TRP 372 2.763 1 0 13 HD1 TRP 372 7.177 1 0 7 HE3 TRP 372 7.113 5 2 12 HE1 TRP 372 10.324 4 0 7 HZ3 TRP 372 7.099 3 0 11 HZ2 TRP 372 7.364 12 2 9 H LEU 373 7.992 3 0 13 HA LEU 373 3.235 5 1 9 HB2 LEU 373 1.257 7 1 13 HB3 LEU 373 0.972 21 2 13 HG LEU 373 0.790 6 0 11 H ARG 374 8.350 4 1 12 HA ARG 374 4.132 1 0 11 HB2 ARG 374 1.921 3 0 10 HB3 ARG 374 1.798 0 0 10 QG ARG 374 1.586 5 0 8 QD ARG 374 3.195 2 0 6 HA PRO 375 4.349 11 0 9 QB PRO 375 2.088 5 2 7 QG PRO 375 1.986 10 0 10 HD2 PRO 375 3.999 5 1 13 HD3 PRO 375 3.178 9 1 13 H GLU 376 9.829 8 0 11 HA GLU 376 4.193 2 0 5 QB GLU 376 1.990 2 0 5 HG2 GLU 376 2.387 0 0 12 HG3 GLU 376 2.284 3 0 12 H VAL 377 7.781 2 0 12 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 2 0 4 QG1 VAL 377 0.901 4 0 13 QG2 VAL 377 0.884 3 0 13 H ARG 378 8.027 3 0 10 HA ARG 378 4.631 2 0 8 HB2 ARG 378 1.703 3 0 10 HB3 ARG 378 1.528 2 0 10 HG2 ARG 378 1.769 2 0 9 HG3 ARG 378 1.479 1 0 9 HD2 ARG 378 3.063 6 0 7 HD3 ARG 378 2.772 7 0 7 H SER 379 8.542 3 0 8 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 10 HB3 SER 379 3.996 1 0 10 H LYS 380 9.093 10 0 13 HA LYS 380 3.790 12 0 13 HB2 LYS 380 1.873 10 1 8 HB3 LYS 380 1.498 10 0 8 HG2 LYS 380 1.622 4 0 10 HG3 LYS 380 1.168 7 0 10 QD LYS 380 1.742 9 1 11 HE2 LYS 380 3.081 11 1 8 HE3 LYS 380 2.984 10 1 8 H GLU 381 8.707 8 0 14 HA GLU 381 3.833 3 0 8 HB2 GLU 381 2.013 9 0 5 HB3 GLU 381 1.939 8 0 5 HG2 GLU 381 2.417 3 0 9 HG3 GLU 381 2.220 0 0 9 H GLN 382 7.849 4 0 10 HA GLN 382 3.952 8 0 6 QB GLN 382 1.998 0 0 11 QG GLN 382 2.445 3 0 8 H MET 383 8.241 10 0 11 HA MET 383 3.662 10 0 12 HB2 MET 383 2.220 11 2 10 HG2 MET 383 2.595 11 1 11 HG3 MET 383 2.149 10 1 11 QE MET 383 1.774 25 0 14 H LEU 384 8.048 6 2 9 HA LEU 384 3.763 7 3 13 HG LEU 384 1.819 4 1 6 H GLU 385 7.872 10 0 11 HA GLU 385 4.073 2 0 11 QB GLU 385 2.122 2 0 10 HG2 GLU 385 2.390 2 0 6 HG3 GLU 385 2.259 1 0 6 H LEU 386 7.190 10 1 12 HA LEU 386 4.190 7 0 9 HB2 LEU 386 1.765 7 0 9 HB3 LEU 386 1.338 8 0 9 HG LEU 386 1.806 4 0 8 QD1 LEU 386 0.667 12 0 12 QD2 LEU 386 0.888 9 0 12 H LEU 387 7.569 11 2 12 HA LEU 387 4.495 5 0 8 HB3 LEU 387 1.690 5 1 6 H VAL 388 8.961 12 2 12 HB VAL 388 2.323 7 1 12 QG1 VAL 388 0.905 23 8 36 H LEU 389 8.509 10 1 15 HA LEU 389 3.935 5 1 18 HB2 LEU 389 2.266 3 0 13 HB3 LEU 389 1.333 1 0 13 HG LEU 389 1.732 2 0 8 QD1 LEU 389 0.814 11 0 24 QD2 LEU 389 0.736 12 0 24 H GLU 390 7.747 7 0 11 HA GLU 390 4.037 2 0 10 QB GLU 390 2.471 6 1 5 QG GLU 390 2.139 2 0 3 HA GLN 391 3.969 3 1 7 QB GLN 391 1.685 5 3 14 HG2 GLN 391 1.838 6 2 11 HG3 GLN 391 1.279 6 3 11 HE21 GLN 391 6.673 5 2 12 HE22 GLN 391 6.443 2 1 12 HB2 PHE 392 3.102 4 2 15 HB3 PHE 392 3.051 9 2 15 H LEU 393 8.134 5 1 13 HA LEU 393 3.752 5 0 16 HB2 LEU 393 1.930 1 0 14 HB3 LEU 393 1.369 0 0 14 HG LEU 393 1.996 2 0 10 QD1 LEU 393 0.933 11 0 20 QD2 LEU 393 0.796 13 0 20 H GLY 394 7.775 4 0 7 HA2 GLY 394 3.757 0 0 5 HA3 GLY 394 3.788 1 0 5 H ALA 395 7.614 5 1 7 HA ALA 395 4.497 1 0 5 H LEU 396 6.934 5 0 12 HA LEU 396 4.066 9 2 11 HB2 LEU 396 1.544 1 0 21 HB3 LEU 396 0.918 8 2 21 HG LEU 396 1.874 4 0 10 QD1 LEU 396 0.540 16 4 33 HA PRO 397 4.765 4 1 6 HB2 PRO 397 2.582 4 0 14 HB3 PRO 397 2.034 1 0 14 HG2 PRO 397 2.284 4 1 17 HG3 PRO 397 2.099 2 1 17 HD2 PRO 397 3.818 4 2 19 HD3 PRO 397 3.236 8 4 19 HA PRO 398 4.161 0 0 8 HB2 PRO 398 2.399 0 0 7 HB3 PRO 398 1.988 0 0 7 HG2 PRO 398 2.187 1 0 9 HG3 PRO 398 2.101 2 0 9 HD2 PRO 398 3.897 0 0 10 HD3 PRO 398 3.835 3 0 10 H GLU 399 9.547 2 0 15 HA GLU 399 4.151 1 0 5 QB GLU 399 2.045 0 0 10 QG GLU 399 2.338 3 0 14 H ILE 400 7.361 2 0 14 HA ILE 400 4.010 0 0 14 HB ILE 400 1.815 3 0 17 QG2 ILE 400 0.898 5 0 30 HG12 ILE 400 1.577 2 0 17 HG13 ILE 400 1.165 2 0 17 QD1 ILE 400 0.878 11 4 23 H GLN 401 8.498 2 0 14 HA GLN 401 3.561 2 0 13 HB2 GLN 401 2.056 2 0 13 HB3 GLN 401 1.950 1 0 13 HG2 GLN 401 2.374 0 0 17 HG3 GLN 401 2.052 1 0 17 HE21 GLN 401 7.621 2 0 10 HE22 GLN 401 6.714 0 0 10 H ALA 402 8.082 0 0 8 HA ALA 402 4.132 0 0 5 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 0 0 11 HA ARG 403 4.182 0 0 7 HB2 ARG 403 1.995 0 0 13 HB3 ARG 403 1.916 0 0 13 HG2 ARG 403 1.833 0 0 9 HG3 ARG 403 1.744 0 0 9 QD ARG 403 3.244 0 0 7 H VAL 404 7.966 2 0 10 HA VAL 404 3.797 0 0 10 HB VAL 404 1.965 1 0 11 QQG VAL 404 0.870 5 0 35 H GLN 405 8.577 0 0 9 HA GLN 405 3.973 0 0 8 QB GLN 405 2.094 0 0 9 QG GLN 405 2.400 0 0 9 HE21 GLN 405 7.257 0 0 12 HE22 GLN 405 6.696 0 0 12 H GLY 406 8.067 0 0 5 QA GLY 406 3.951 0 0 3 H GLN 407 7.462 0 0 9 HA GLN 407 4.327 0 0 4 QB GLN 407 2.299 0 0 12 QG GLN 407 2.438 0 0 7 HE21 GLN 407 7.486 0 0 11 HE22 GLN 407 6.899 0 0 11 H ARG 408 8.017 0 0 10 HA ARG 408 4.315 0 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 0 0 10 HB2 PRO 409 1.990 0 0 18 HB3 PRO 409 1.886 1 0 18 HG2 PRO 409 2.105 0 0 17 HG3 PRO 409 1.749 0 0 17 HD2 PRO 409 3.661 0 0 15 HD3 PRO 409 3.599 0 0 15 H GLY 410 8.920 0 0 12 HA2 GLY 410 3.819 0 0 3 HA3 GLY 410 4.280 0 0 3 H SER 411 7.454 1 0 13 HA SER 411 5.020 0 0 10 HB2 SER 411 4.309 0 0 9 HB3 SER 411 3.993 0 0 9 HA PRO 412 3.979 9 2 16 HB2 PRO 412 2.097 9 3 18 HB3 PRO 412 1.908 6 3 18 HG2 PRO 412 2.536 8 2 16 HG3 PRO 412 1.822 7 3 16 HD2 PRO 412 4.133 4 0 18 HD3 PRO 412 3.806 2 0 18 H GLU 413 8.930 9 3 15 HB2 GLU 413 2.016 5 0 6 HB3 GLU 413 1.918 3 0 6 H GLU 414 7.829 3 0 11 HA GLU 414 4.087 3 0 9 QB GLU 414 2.113 2 0 12 HG2 GLU 414 2.390 0 0 7 HG3 GLU 414 2.270 0 0 7 H ALA 415 7.947 8 1 10 HA ALA 415 3.936 9 0 12 QB ALA 415 1.405 11 1 22 H ALA 417 7.760 8 2 10 HA ALA 417 4.241 0 0 5 QB ALA 417 1.522 4 0 6 H LEU 418 7.833 3 0 11 HA LEU 418 4.192 0 0 8 HB2 LEU 418 2.120 0 0 11 HB3 LEU 418 1.466 0 0 11 HG LEU 418 1.934 0 0 12 QD1 LEU 418 0.930 3 0 26 QD2 LEU 418 0.913 5 0 26 H VAL 419 7.903 6 1 12 HA VAL 419 3.487 2 0 14 HB VAL 419 2.270 2 0 14 QG1 VAL 419 1.094 6 3 30 QG2 VAL 419 0.982 11 5 30 H ASP 420 8.391 3 1 11 HA ASP 420 4.562 1 0 12 HB2 ASP 420 2.804 2 1 8 HB3 ASP 420 2.719 2 0 8 H GLY 421 7.966 4 0 7 QA GLY 421 3.976 2 0 6 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 0 0 12 HB3 LEU 422 1.569 0 0 12 HG LEU 422 1.934 1 0 8 QD1 LEU 422 0.867 1 0 21 QD2 LEU 422 0.866 1 0 21 H ARG 423 7.804 2 0 10 HA ARG 423 4.326 0 0 5 QB ARG 423 1.973 1 0 8 HG2 ARG 423 1.822 3 0 10 HG3 ARG 423 1.753 1 0 10 QD ARG 423 3.322 5 3 11 H ARG 424 8.002 0 0 10 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 1 0 6 HB3 ARG 424 1.799 0 0 6 QG ARG 424 1.680 1 0 6 QD ARG 424 3.221 1 0 3 H GLU 425 8.249 2 0 9 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 3 0 6 HB3 GLU 425 1.935 5 0 6 QG GLU 425 2.304 4 0 6 HA PRO 426 4.437 2 0 6 HB2 PRO 426 2.312 2 0 6 HB3 PRO 426 1.981 3 0 6 QG PRO 426 2.067 2 0 5 HD2 PRO 426 3.822 4 0 9 HD3 PRO 426 3.732 0 0 9 H GLY 427 8.491 2 0 5 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 2 Peaks: selected : 5230 in n15no.peaks : 1293 in c13no.peaks : 3492 in c13ar.peaks : 261 in fc12no.peaks : 184 assigned : 4832 unassigned : 398 in n15no.peaks : 100 in c13no.peaks : 200 in c13ar.peaks : 41 in fc12no.peaks : 57 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4332 with unique assignment : 3139 with short-range assignment |i-j|<=1: 2885 with medium-range assignment 1<|i-j|<5 : 754 with long-range assignment |i-j|>=5: 693 Comparison with reference assignment: Cross peaks with reference assignment : 3119 with identical reference assignment : 2283 with compatible reference assignment : 3104 with incompatible reference assignment : 9 with additional reference assignment : 6 with additional assignment : 1219