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 3.5-4.0 1789=86, 2.1/1928=72...(19) QD2 LEU 73 - H LEU 373 far 0 100 0 - 8.4-9.2 Violated in 3 structures by 0.02 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 - 6.1-6.3 HA GLU 81 - H GLU 367 far 0 76 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.96: * HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 2.9=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.3-9.9 HA PRO 109 - H GLU 41 far 0 90 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 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 2.6-2.8 716/697=58, 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 2.6-2.9 124=91, 4.6/710=40...(12) 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 2.6-2.8 121=91, 3.1/722=54...(10) H ALA 42 + H ARG 44 OK 85 97 100 88 3.9-4.2 579=50, 3.6/128=42...(7) HE21 GLN 71 - H ARG 44 far 0 100 0 - 8.5-9.4 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 2.6-2.9 122=78, 715/4.6=37...(12) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 46 + H LEU 45 OK 99 99 100 100 2.6-2.8 126=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 2.6-2.8 125=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 4.4-4.6 3.0/663=58, 4.7/126=55...(8) Violated in 19 structures by 0.10 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.90: * HA GLU 41 + H ARG 44 OK 90 99 100 91 3.2-3.5 130/124=44, 3.6/579=42...(6) HA ALA 95 - H GLU 354 far 0 53 0 - 9.4-9.6 HA LEU 87 - H ARG 44 far 0 78 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.63: * HA GLU 41 + H ALA 43 OK 63 92 100 69 4.2-4.6 160/121=69 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.63: * HA GLU 41 + H LEU 45 OK 63 100 100 63 4.5-5.0 160/124=63 HA LEU 87 - H LEU 45 far 0 65 0 - 10.0-10.7 Violated in 20 structures by 0.33 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 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.5-2.8 136=91, 4.6/674=39...(7) Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: * HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 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 4.1-4.6 3.6/121=56, 3.0/579=54...(7) HA LEU 96 - H GLU 354 far 0 95 0 - 6.4-7.0 HA LEU 68 - H ARG 44 far 0 72 0 - 7.3-8.2 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.94: * H CYS 49 + H ARG 48 OK 94 96 100 98 2.3-2.5 138=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 2.5-2.8 132=99, 674/4.6=41...(7) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 3.4-3.9 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 2.3-2.5 135=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 4.6-4.6 143=94, 796/3.0=83...(7) Violated in 20 structures by 0.45 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 3.0-3.5 75=92, 81/796=71...(10) HD2 HIS 51 + H HIS 51 OK 97 100 100 97 3.0-3.3 320=71, 4.0/784=50...(5) 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 2 assignments used, quality = 1.00: * H PHE 50 + H HIS 51 OK 100 100 100 100 4.6-4.6 140=100, 3.0/796=84...(7) QD PHE 92 - H HIS 351 far 0 71 0 - 8.1-8.5 Violated in 20 structures by 0.37 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + H PHE 50 OK 100 100 100 100 3.3-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: * HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.5-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 9.0-9.1 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 4.2-4.2 2.3/791=87, 62=81...(8) Violated in 20 structures by 0.05 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 2.5-3.1 41/2073=83, 4.8=75...(12) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.92: HA HIS 51 + H TYR 52 OK 92 100 100 93 2.2-2.2 3.6=70, 3.0/790=39...(5) 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 = 1.00: HD2 HIS 51 + H TYR 52 OK 98 100 100 98 6.2-6.2 4.0/790=67, 4.0/2054=60...(4) * QD PHE 50 + H TYR 52 OK 91 92 100 99 4.2-5.1 278/1727=74, 75/4.6=55...(9) QE PHE 92 - H TYR 352 far 0 97 0 - 7.5-7.8 Violated in 6 structures by 0.02 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 2.7-2.7 154=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 2.7-2.7 153=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 3.5-3.5 3.6=61, 2.1/1707=50...(8) HB THR 56 + H THR 56 OK 94 97 100 97 2.6-2.7 110/3.0=57, 4.0=45...(11) * HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.8 3.0=100 * HA GLU 53 + H ALA 55 OK 48 60 100 81 3.3-3.4 3.0/810=33, 3905=29...(7) HB THR 56 - H ALA 55 far 0 63 0 - 4.9-5.0 HA THR 56 - H ALA 55 far 0 98 0 - 5.3-5.3 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: * HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.9-2.9 2.9=100 HA PRO 126 - H GLY 357 far 0 100 0 - 8.9-18.8 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 4.7-4.7 2.9/2185=63, 4.6/825=49...(9) * H GLU 53 + H GLY 57 OK 85 98 100 86 4.9-5.0 4.5/823=40, 2120/4.7=29...(8) 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 3 assignments used, quality = 0.70: * HA GLU 41 + H ARG 44 OK 70 79 100 89 3.2-3.5 3.6/579=44, 130/124=40...(6) HA ALA 95 - H GLU 354 far 0 76 0 - 9.4-9.6 HA LEU 87 - H ARG 44 far 0 60 0 - 9.4-9.8 Violated in 0 structures by 0.00 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 4.9-5.1 877/3.0=82, 881/837=75...(13) H GLN 64 - H GLN 59 far 0 100 0 - 8.5-8.6 Violated in 20 structures by 0.24 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 4.1-4.5 172/4.6=53, 872/3.6=51...(10) H ARG 123 - H GLN 359 far 0 99 0 - 9.4-10.4 Violated in 15 structures by 0.13 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.99: * HE21 GLN 59 + H GLN 59 OK 98 98 100 100 3.3-3.7 829/835=77, 1.7/164=77...(13) H GLY 57 + H GLN 59 OK 70 97 75 97 6.0-6.2 2.9/170=66, 4.8/832=53...(5) HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.4-8.9 H LEU 122 - H GLN 359 far 0 87 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.4-4.6 3.5/835=78, 4.0/837=77...(17) QD PHE 92 - H GLN 359 far 0 99 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 59 + HE21 GLN 59 OK 100 100 100 100 3.3-3.7 835/829=70, 164/1.7=66...(12) H ALA 116 + HE21 GLN 359 OK 95 97 100 98 4.5-5.5 3.0/850=72, ~856=46...(10) 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 - 8.1-10.0 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.4-4.6 164=82, 835/828=72...(18) H ALA 116 + HE22 GLN 359 OK 96 97 100 99 4.0-5.1 3.0/856=74, ~850=51...(15) Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 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 - 7.3-8.3 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 1 assignment used, quality = 0.90: * HA3 GLY 57 + H GLN 59 OK 90 92 100 97 3.7-3.9 3.7/832=66, 3.7/834=62...(5) 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 4.2-4.3 175=93, 177/172=76...(12) H GLN 64 - H GLU 60 far 0 78 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.5-2.8 174=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 2.6-2.9 177=100, 882/892=54...(14) H GLN 64 - H ALA 61 far 0 100 0 - 4.9-5.1 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 2.5-2.8 172=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 4.2-4.3 171=77, 172/177=72...(12) 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 2.8-2.9 179=51, 178/177=45...(15) H ALA 117 - H LEU 362 far 0 60 0 - 9.0-9.2 H THR 56 - H LEU 62 far 0 92 0 - 9.1-9.4 H HIS 51 - H LEU 62 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.6-2.9 173=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 83 4.2-4.5 177/176=51, 3.5/389=42...(5) Violated in 20 structures by 1.09 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 2.8-2.9 176=72, 177/178=35...(15) H GLN 64 + H ALA 63 OK 93 99 100 94 2.6-2.7 180=69, 911/3.0=41...(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 = 0.94: H ALA 63 + H GLN 64 OK 94 99 100 95 2.6-2.7 3.0/911=52, 179=48...(13) H HIS 51 - H GLN 64 far 0 97 0 - 9.1-9.7 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 2.3-2.4 201=40, 2348/910=39...(17) H ARG 66 + H GLN 64 OK 52 65 100 79 4.2-4.3 208=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 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 - HE22 GLN 64 far 0 97 0 - 7.1-7.5 HA THR 56 - HE22 GLN 64 far 0 65 0 - 7.9-8.5 Violated in 20 structures by 2.44 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.82: * HA ALA 61 + HE21 GLN 64 OK 61 63 100 97 3.4-4.1 2349/3.4=61, 2329/912=54...(7) HB THR 56 + HE21 GLN 64 OK 54 100 55 99 5.7-6.2 2.1/919=70, 2105/914=56...(7) Violated in 0 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 92 + H LEU 362 OK 95 96 100 100 4.2-4.6 2.2/187=71, 1852/2.9=60...(13) HE22 GLN 59 - H LEU 62 far 0 90 0 - 7.3-7.5 H LEU 96 - H LEU 362 far 0 100 0 - 9.8-10.3 Violated in 14 structures by 0.03 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H LEU 362 OK 99 99 100 100 4.1-4.5 2.2/186=76, 132=54...(14) Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.9-4.3 907/3.4=77, 908/3.4=76...(18) H LEU 62 - HE21 GLN 64 far 5 97 5 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 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 - 7.4-8.4 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 0 57 0 - 6.1-7.4 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 8.9-9.7 Violated in 20 structures by 1.93 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.6-2.6 225=99, 2341/275=48...(9) QE PHE 47 - H GLN 71 far 0 87 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.4-2.6 198=84, 986/2544=34...(9) H LEU 65 - H ARG 70 far 0 63 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.86: H GLU 67 + H ARG 70 OK 86 99 100 87 4.5-4.6 3.0/196=65, 199/194=28...(6) QE PHE 47 - H ARG 70 far 0 95 0 - 5.9-6.0 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.9-9.4 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 9.8-10.1 Violated in 20 structures by 0.31 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: * HA GLU 67 + H ARG 70 OK 93 97 100 96 3.3-3.5 3.0/195=58, 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 2.4-2.6 194=90, 4.6/986=38...(10) H LEU 73 - H CYS 69 far 0 89 0 - 5.9-6.1 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 = 1.00: * QE PHE 47 + H CYS 69 OK 94 95 100 100 3.8-4.1 91=70, 2.2/200=60...(14) H GLU 67 + H CYS 69 OK 93 99 100 93 4.1-4.3 963/959=54, 195/194=43...(9) HH2 TRP 72 - H CYS 69 far 0 90 0 - 8.4-8.8 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: * QD PHE 47 + H CYS 69 OK 90 90 100 100 3.2-3.5 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 3 assignments used, quality = 1.00: * H GLN 64 + H LEU 65 OK 99 100 100 99 2.3-2.4 181=50, 910/2348=46...(17) H LEU 62 + H LEU 65 OK 88 93 100 94 4.6-4.8 3.6/207=30, 176/202=30...(14) H LEU 93 - H LEU 365 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.93: * H ALA 63 + H LEU 65 OK 93 93 100 99 4.1-4.2 3.0/934=71, 180/4.6=59...(9) H HIS 51 - H LEU 65 far 0 89 0 - 8.5-8.9 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 4 assignments used, quality = 0.98: * HA LEU 62 + H LEU 65 OK 91 92 100 99 3.1-3.4 2368/936=48, 3.6/202=44...(13) HA ARG 66 + H LEU 65 OK 78 100 100 78 5.3-5.3 2369/937=23, 2355/933=22...(8) HA GLU 113 - H LEU 365 far 0 100 0 - 9.4-10.1 HD3 PRO 112 - H LEU 365 far 0 97 0 - 10.0-10.9 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 92 97 100 96 4.3-4.5 2.1/934=67, 2.9/202=50...(7) HA PHE 50 - H LEU 65 far 0 60 0 - 7.9-8.3 HA TYR 52 - H LEU 65 far 0 97 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 65 + H LEU 65 OK 99 99 100 100 2.8-2.8 3.0=100 HA LEU 89 - H LEU 365 far 0 97 0 - 8.9-9.3 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 4.0-4.6 3665=80, 2332/2348=70...(8) Violated in 0 structures by 0.00 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 96 4.2-4.3 3.6/2319=55, 181/4.6=33...(11) H LEU 62 - H ARG 66 far 0 93 0 - 5.9-6.2 Violated in 0 structures by 0.00 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 72 83 100 87 4.6-4.8 315/943=26, 316/3162=26...(10) Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.96: * H ARG 66 + H GLU 67 OK 96 99 100 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 4 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 3.6-4.0 2368/946=32, 4.0/948=25...(13) HD3 PRO 112 - H ARG 366 far 0 97 0 - 8.7-9.6 HA GLU 113 - H ARG 366 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: * HA LEU 65 + H ARG 66 OK 93 93 100 100 3.6-3.6 3.6=100 HA LEU 89 - H ARG 366 far 0 100 0 - 8.4-8.6 HA GLN 59 - H ARG 66 far 0 73 0 - 8.5-8.8 HA GLN 82 - H ARG 366 far 0 81 0 - 10.0-10.3 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 95 100 100 95 3.9-3.9 2319=66, 3.6/208=41...(8) HA GLN 64 + H ARG 66 OK 63 90 100 69 4.8-4.9 2.9/208=47, 214/210=25...(5) HD2 PRO 112 - H ARG 366 far 0 60 0 - 8.8-10.0 Violated in 19 structures by 0.05 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 2 assignments used, quality = 0.96: * HA GLN 64 + H GLU 67 OK 79 99 100 80 3.7-3.7 2453/2468=35...(8) HA ALA 63 + H GLU 67 OK 79 97 100 81 4.1-4.3 2319/210=42, 2.1/953=21...(9) Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: * HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 9.1-9.4 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 = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 2.4-2.4 963=80, 4.0/951=45...(11) 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 2.8-2.9 3.0=100 HB2 PHE 92 - H CYS 369 far 0 73 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 2 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 - 6.2-6.6 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 4.4-4.7 2481=79, 2.5/2253=67...(7) Violated in 20 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 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.96: H ARG 70 + H GLN 71 OK 88 95 100 93 2.8-2.9 3.4/276=49, 4.6=42...(9) H LEU 73 + H GLN 71 OK 65 89 100 74 4.7-4.9 315/225=42, 751/275=31...(4) H GLU 41 - H GLN 71 far 0 96 0 - 9.4-10.0 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 2.5-2.5 224=100, 3453/3.4=57...(10) H ARG 103 - H GLU 99 far 0 98 0 - 6.2-6.5 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 2.5-2.5 223=74, 3.4/3453=47...(10) H GLU 99 - H ARG 103 far 0 99 0 - 6.2-6.5 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 2.6-2.6 193=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 2.5-2.6 315=66, 750/228=26...(14) H VAL 104 + H ARG 103 OK 86 88 100 97 2.6-2.7 486=70, 3569/3568=28...(18) H ARG 70 + H TRP 72 OK 50 90 100 55 3.9-3.9 3.6/247=28, 4.6/225=24...(4) H VAL 104 - H ILE 100 far 0 83 0 - 6.3-6.6 H GLU 41 - H TRP 72 far 0 92 0 - 7.6-8.0 H ARG 124 - H ILE 100 far 0 60 0 - 8.2-10.1 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...(13) QB TYR 52 - H ILE 400 far 0 75 0 - 7.8-8.1 HD3 ARG 78 - H TRP 72 far 0 100 0 - 8.6-10.6 HB2 ASP 37 - H TRP 72 far 0 71 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.96: * HB2 TRP 72 + H TRP 72 OK 96 100 100 97 3.1-3.3 1.8/228=69, 2645=58...(8) QD ARG 123 - H ILE 100 far 0 90 0 - 6.0-8.6 QD ARG 123 - H ARG 103 far 0 94 0 - 8.4-10.8 Violated in 0 structures by 0.00 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 ILE 100 OK 89 96 100 93 3.8-3.9 458=41, 1213/3532=32...(13) H ALA 102 + H ARG 103 OK 89 98 100 91 2.5-2.6 3.0/242=50, 458=40...(12) H GLY 106 - H ARG 103 far 0 99 0 - 5.0-5.2 H LEU 84 - H TRP 372 far 0 63 0 - 9.5-10.0 H GLY 106 - H ILE 100 far 0 97 0 - 9.7-10.0 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 92 95 100 98 2.5-2.6 454=45, 474/3.0=34...(19) H GLN 101 + H ARG 103 OK 78 92 100 85 4.2-4.4 454=39, 1793/242=28...(11) H LEU 68 - H TRP 72 far 0 90 0 - 6.8-6.9 H GLY 127 - H ILE 100 far 0 83 0 - 6.8-16.7 H GLY 127 - H ARG 103 far 0 79 0 - 7.3-20.3 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 5 out of 18 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 3.6-3.7 2.1/3495=44, 4.1=37...(26) * QD1 ILE 100 + H ILE 100 OK 96 97 100 99 2.7-3.0 2.1/233=48, 3488=41...(21) QQG VAL 104 + H ARG 103 OK 77 81 100 94 3.5-3.5 3.3/486=39, 3593/242=32...(17) QG2 ILE 100 + H ARG 103 OK 73 96 100 77 4.0-4.1 3.2/238=20, 1674=19...(14) QD1 LEU 122 + H ARG 103 OK 53 75 100 70 3.7-4.3 4007/240=22, 3559/2.9=15...(13) QD2 LEU 122 - H ARG 103 far 0 73 0 - 4.5-5.3 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.7-4.8 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.8-5.8 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.5-5.8 QD2 LEU 122 - H ILE 100 far 0 76 0 - 5.9-6.8 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.2-6.3 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.6-7.2 QG2 VAL 77 - H TRP 72 far 0 89 0 - 7.1-7.3 HB3 LEU 96 - H ARG 103 far 0 57 0 - 7.1-7.2 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.0-8.4 QG1 VAL 77 - H TRP 72 far 0 83 0 - 8.5-9.2 QG1 VAL 88 - H TRP 372 far 0 77 0 - 9.5-9.6 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 3 assignments used, quality = 1.00: * HG13 ILE 100 + H ILE 100 OK 100 100 100 100 2.9-3.2 3490=70, 1.8/3492=62...(18) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.5-5.6 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 = 0.95: QD1 LEU 96 + H ILE 100 OK 92 92 100 100 5.8-6.0 1609/4.1=69, 2.1/284=65...(12) QD1 LEU 96 + H ARG 103 OK 44 89 50 99 5.9-6.1 725/486=64, 1220/495=46...(11) Violated in 20 structures by 0.76 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 11 assignments used, quality = 1.00: * HB ILE 100 + H ILE 100 OK 98 100 100 98 2.3-2.3 3495=49, 3.0/233=36...(21) HG2 ARG 103 + H ARG 103 OK 79 87 95 96 2.0-4.4 2.5/240=41, 1.8/3562=37...(15) HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.8-7.1 HB ILE 100 - H ARG 103 far 0 99 0 - 5.4-5.5 HG LEU 84 - H TRP 372 far 0 90 0 - 5.6-8.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 6.1-9.7 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.2-6.6 HG LEU 87 - H TRP 372 far 0 87 0 - 8.9-9.3 HG2 ARG 123 - H ARG 103 far 0 98 0 - 9.0-12.8 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.2-10.3 HG LEU 86 - H TRP 72 far 0 84 0 - 9.4-9.5 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 99 100 100 100 4.2-4.3 1.8/233=59, 3492=56...(18) QG ARG 74 + H TRP 72 OK 64 89 100 71 3.4-4.0 286/193=28, 1265/2671=25...(6) * QB ALA 43 + H TRP 72 OK 40 51 100 77 2.8-3.5 1652=35, 1632/2.9=30...(7) HB3 LEU 122 - H ARG 103 far 0 93 0 - 5.6-7.0 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.7-6.8 HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.1-6.2 QG ARG 66 - H TRP 72 far 0 85 0 - 8.7-9.3 Violated in 1 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 88 98 100 90 3.3-3.4 3455/3.9=27, 3496=27...(11) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.1-6.5 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 2.8-2.9 2.9=98, 3.0/3568=36...(13) HA GLU 99 + H ILE 100 OK 80 87 100 91 3.5-3.6 3.6=55, 2.5/3453=36...(8) HA PRO 98 - H ILE 100 far 0 97 0 - 4.7-4.7 HA GLU 99 - H ARG 103 far 0 90 0 - 4.9-5.3 HA PRO 98 - H ARG 103 far 0 99 0 - 6.3-6.5 HA ARG 103 - H ILE 100 far 0 89 0 - 7.5-7.7 HA LEU 118 - H ARG 103 far 0 71 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.99: QD ARG 103 + H ARG 103 OK 99 99 100 99 2.8-4.5 3560=51, 3552/2.9=48...(17) QD ARG 103 - H ILE 100 far 2 97 3 - 4.2-7.9 ! HD3 PRO 97 - H ILE 100 far 0 99 0 - 5.0-5.0 HA LEU 73 - H TRP 72 far 0 95 0 - 5.0-5.1 HD2 ARG 70 - H TRP 72 far 0 90 0 - 5.1-5.6 QD ARG 46 - H TRP 72 far 0 82 0 - 8.4-9.4 HD3 PRO 97 - H ARG 103 far 0 100 0 - 9.0-9.2 QD ARG 124 - H ILE 100 far 0 85 0 - 9.3-13.2 Violated in 18 structures by 0.83 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 15 assignments used, quality = 0.00: QB ARG 70 - H TRP 72 far 3 60 5 - 4.3-4.4 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.8-4.9 HB3 GLN 101 - H ARG 103 far 0 100 0 - 5.0-5.2 HB VAL 104 - H ARG 103 far 0 95 0 - 5.1-5.2 HB3 GLU 125 - H ILE 100 far 0 85 0 - 6.6-12.1 HB3 PRO 126 - H ILE 100 far 0 57 0 - 6.7-16.7 HG LEU 122 - H ARG 103 far 0 87 0 - 6.9-7.4 QB ARG 46 - H TRP 72 far 0 55 0 - 7.4-7.8 HB VAL 104 - H ILE 100 far 0 92 0 - 7.6-8.0 HB3 PRO 126 - H ARG 103 far 0 60 0 - 7.6-20.0 QB ARG 123 - H ILE 100 far 0 77 0 - 7.8-8.6 HG LEU 122 - H ILE 100 far 0 83 0 - 7.8-8.7 HB3 GLU 125 - H ARG 103 far 0 89 0 - 8.2-15.0 HG LEU 118 - H ARG 103 far 0 87 0 - 8.6-9.0 QB ARG 123 - H ARG 103 far 0 81 0 - 9.8-10.9 Violated in 20 structures by 0.98 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 102 + H ARG 103 OK 92 100 100 92 2.6-2.8 3.7=53, 3558/2.9=35...(10) QB ALA 102 - H ILE 100 far 0 98 0 - 4.5-4.6 QB ALA 42 - H TRP 72 far 0 95 0 - 7.0-7.7 HB3 LEU 118 - H ARG 103 far 0 76 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.91: QG GLU 99 + H ILE 100 OK 91 93 100 98 1.9-3.2 2.1/3453=62, 3450=47...(10) QG GLU 99 - H ARG 103 far 0 90 0 - 5.2-6.0 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.6-5.9 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.9-7.0 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.9-8.4 HB2 LEU 87 - H TRP 372 far 0 58 0 - 10.0-10.3 Violated in 0 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 94 97 100 97 4.0-4.3 738/486=51, 5.0/242=38...(12) HA GLN 101 + H ILE 100 OK 92 94 100 99 5.1-5.2 3.0/3532=52, 2.9/231=39...(13) HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.7-9.0 Violated in 20 structures by 0.19 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 2 out of 12 assignments used, quality = 0.99: * HD2 PRO 97 + H ILE 100 OK 96 97 100 99 3.9-3.9 2.3/3418=59...(10) HA VAL 104 + H ARG 103 OK 64 65 100 97 5.2-5.3 3.0/486=74, 3.6/495=44...(10) QA GLY 128 - H ARG 103 far 9 93 10 - 4.9-20.8 QA GLY 128 - H ILE 100 far 5 90 5 - 5.0-18.0 HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.7-5.7 HD2 PRO 97 - H ARG 103 far 0 99 0 - 7.4-7.5 HA ARG 66 - H TRP 72 far 0 65 0 - 7.6-7.9 HD2 PRO 40 - H TRP 72 far 0 72 0 - 8.3-8.9 HA VAL 104 - H ILE 100 far 0 62 0 - 8.9-9.3 HD3 PRO 98 - H ARG 103 far 0 97 0 - 9.2-9.4 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.7-15.0 HA GLU 81 - H TRP 372 far 0 91 0 - 9.7-10.5 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 76 77 100 99 3.1-3.2 2.3/3418=63, 3416=45...(9) HB2 CYS 69 + H TRP 72 OK 62 95 100 65 4.7-4.8 3.0/247=55, 2551/4.6=13...(4) HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.1-7.5 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.8-8.0 HG2 MET 83 - H TRP 72 far 0 92 0 - 8.2-8.6 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 3.3-3.4 2553/228=45, 2538=38...(8) HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.3-11.6 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 54 61 100 88 5.0-5.0 5.0=55, 207/262=23...(10) H TRP 72 - HE1 TRP 72 far 0 71 0 - 6.8-6.9 QE PHE 47 - HE1 TRP 72 far 0 99 0 - 7.3-7.7 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 - 5.5-6.0 HZ PHE 47 - HE1 TRP 72 far 0 99 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.78: HA LEU 87 + HE1 TRP 72 OK 78 85 100 92 5.2-5.5 121/2.8=77, 120/5.0=64 Violated in 17 structures by 0.10 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 3.9-4.3 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...(12) HA ARG 44 + HE1 TRP 72 OK 88 89 100 100 5.5-6.1 3.0/1360=59, 1842/2.6=55...(15) HD3 ARG 78 - HE1 TRP 72 far 9 74 13 - 6.1-8.1 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 2.4-2.9 186/2.8=63, ~185=55...(13) HB2 CYS 69 - HE1 TRP 72 far 0 90 0 - 7.1-7.3 HG2 MET 83 - HE1 TRP 72 far 0 97 0 - 7.6-8.1 Violated in 0 structures by 0.00 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 5.5-5.6 226/2.6=76, 1.8/1360=72...(12) * QD1 LEU 73 + HE1 TRP 72 OK 96 96 100 100 4.9-5.9 2.1/262=70, ~227=53...(15) ?HB3 LEU 73 - HE1 TRP 72 poor 10 40 100 25 6.0-6.2 1777/262=15, 283/7.5=6 QD1 LEU 73 - HE1 TRP 372 far 0 96 0 - 8.7-9.8 Violated in 19 structures by 0.24 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 3.6-5.1 1791=90, 198/2.8=86...(16) QD2 LEU 73 - HE1 TRP 372 far 0 99 0 - 8.7-9.5 Violated in 1 structures by 0.01 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 3.7-4.3 199/2.8=88, 3.0/253=80...(16) 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 3.9-4.0 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.9-9.9 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.1-9.9 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.6-10.7 Violated in 20 structures by 0.06 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 3.2-3.3 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.6-9.3 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.7-9.7 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.8-10.4 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 3.4-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.9-3.6 270/1.7=81, 1.8/2471=64...(8) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.1-9.4 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: * HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.1-2.1 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 2.5-2.8 2469=70, 268/1.7=69...(8) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 8.4-9.2 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLN 71 + H GLN 71 OK 99 99 100 100 3.4-3.6 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 6.3-7.0 HA ARG 44 - H GLN 71 far 0 83 0 - 7.2-7.8 Violated in 20 structures by 0.13 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.94: * HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.0-2.2 2628=79, 1.8/271=79...(8) Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 96 97 100 100 4.1-4.4 3.3/276=78, 3.0/285=71...(10) HD3 PRO 75 - H GLN 71 far 0 71 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.80: HD2 ARG 70 + H GLN 71 OK 80 81 100 100 3.0-3.5 3.3/276=78, 1.8/273=78...(10) HB2 PHE 47 - H GLN 71 poor 10 73 63 22 5.8-6.2 2483/278=17, 1976/2642=6 HA LEU 73 - H GLN 71 far 0 93 0 - 7.3-7.4 QD ARG 46 - H GLN 71 far 0 100 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.95: * QB GLN 71 + H GLN 71 OK 95 97 100 98 2.5-2.5 3.4=74, 2.5/271=50...(13) QB GLU 67 - H GLN 71 far 0 98 0 - 5.4-5.6 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.1-9.8 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.67: QB ARG 70 + H GLN 71 OK 67 71 100 95 2.3-2.5 4.0=60, 2.5/285=46...(11) QG PRO 75 - H GLN 71 far 0 89 0 - 7.1-7.7 QB GLU 76 - H GLN 71 far 0 95 0 - 8.8-9.0 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 4 assignments used, quality = 0.31: QD1 LEU 84 + H GLN 371 OK 31 93 35 96 5.1-7.4 2996/3.6=74, 2573/4.0=61...(4) QD1 LEU 87 - H GLN 371 far 0 93 0 - 7.2-7.6 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.5-10.2 Violated in 20 structures by 1.89 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.90: * QD2 LEU 68 + H GLN 71 OK 90 100 100 90 5.3-5.6 196/2516=62, 991/4.6=42...(6) QD2 LEU 87 - H GLN 371 far 0 60 0 - 7.7-8.1 Violated in 20 structures by 0.92 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 3.8-4.4 2.5/270=69, 2.5/2473=64...(7) * QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 3.4-3.5 4.0=99 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.5-8.1 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 = 1.00: * QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.8-3.9 4.0=100 QB GLU 67 + HE22 GLN 71 OK 97 98 100 99 4.6-5.5 2.5/268=68, 2.5/2471=59...(7) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 68 + HE22 GLN 71 OK 95 100 100 95 2.8-4.2 282/1.7=71, 2451/268=49...(5) HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 3.8-4.5 281/1.7=88, 2451/270=59...(6) HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.8-10.8 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 3.5-4.9 2.1/1341=81, 1928/315=71...(10) ?HB3 LEU 73 - H TRP 72 poor 16 42 100 38 5.9-6.0 1777/1341=15, 755/315=9...(7) HB3 ARG 44 - H TRP 72 far 0 100 0 - 7.4-8.2 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 5.6-5.7 3465/4.1=76...(14) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.8-7.3 Violated in 20 structures by 0.82 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 99 4.1-4.4 2.5/276=79, 1193/3.5=54...(10) QB LEU 84 - H GLN 371 far 0 100 0 - 6.4-6.8 HG2 ARG 78 - H GLN 71 far 0 97 0 - 9.7-11.1 QE MET 83 - H GLN 71 far 0 90 0 - 9.8-10.2 Violated in 20 structures by 0.22 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.82: QG ARG 74 + H GLN 71 OK 82 93 100 88 4.2-4.5 2655/3.5=48, 2616/272=47...(4) QG ARG 66 - H GLN 71 far 0 85 0 - 7.1-7.8 QB ALA 63 - H GLN 71 far 0 76 0 - 9.9-10.2 Violated in 20 structures by 0.20 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 7.6-23.5 Violated in 20 structures by 11.15 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 2.6-2.7 290=100, 997/4.0=44...(13) H ARG 48 - H LEU 73 far 0 76 0 - 9.1-9.5 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 2.6-2.7 289=98, 4.0/997=44...(13) H ARG 70 - H ARG 74 far 0 60 0 - 5.2-5.4 H GLU 41 - H ARG 74 far 0 63 0 - 8.9-9.8 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 3.3-3.5 315/290=58, 2671/3.0=57...(11) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 8.2-8.5 QE PHE 47 - H ARG 74 far 0 87 0 - 8.5-8.7 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 = 0.99: H GLU 76 + H ARG 74 OK 99 100 100 99 5.1-5.2 305=77, 310/2706=59...(9) Violated in 20 structures by 0.33 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 1.9-1.9 295=100, 1738/1737=34...(11) Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.4-2.4 307=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 = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.9-1.9 293=86, 1737/1738=34...(11) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.6-3.7 306=83, 294/295=74...(11) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: * H SER 79 + H ARG 78 OK 98 98 100 100 4.6-4.6 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 4.7-4.8 3.5/295=83, 3.0/296=75...(4) Violated in 20 structures by 0.21 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + H ARG 78 OK 99 100 100 99 5.5-5.6 304/295=64, 310/296=61...(6) HB3 SER 79 - H ARG 78 far 0 100 0 - 6.7-7.6 HA GLN 71 - H ARG 78 far 0 90 0 - 8.5-8.8 Violated in 20 structures by 0.64 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 3.4-3.5 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 4.8-5.0 310/294=74, 301/295=72...(5) HA GLN 71 - H VAL 77 far 0 90 0 - 7.9-8.2 HB3 SER 79 - H VAL 77 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.1-5.2 292=100, 2706/310=68...(8) Violated in 0 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.6-3.7 296=100, 295/294=81...(11) H LEU 84 - H GLU 376 far 0 87 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.4 294=100, 295/296=47...(9) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: * HA PRO 75 + H GLU 76 OK 92 92 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 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 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.8-2.9 1.8/2705=52, 304/294=47...(10) HA GLN 71 - H GLU 76 far 0 73 0 - 7.2-7.5 HB3 SER 79 - H GLU 76 far 0 99 0 - 9.8-10.3 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 = 0.95: HD3 PRO 75 + H GLU 76 OK 81 83 100 98 3.9-4.0 1.8/310=79, 2705=46...(9) QD ARG 74 + H GLU 76 OK 70 100 98 72 4.7-5.8 3.3/1012=43, 5.2/292=37 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 2 assignments used, quality = 0.99: * HD2 PRO 75 + H ARG 74 OK 98 100 100 99 3.3-3.4 2706=63, 1.8/2704=56...(14) HA GLN 71 + H ARG 74 OK 48 90 100 53 4.1-4.4 3.6/291=35, 2590/2605=10...(5) Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 2.9-3.2 2610=97, 319/290=41...(14) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.92: * H TRP 72 + H LEU 73 OK 92 97 100 95 2.5-2.6 4.6=38, 228/750=33...(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 4.1-4.3 3.9/2641=50, 3.9/2646=49...(6) Violated in 1 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + H LEU 73 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 + H LEU 73 OK 94 98 100 96 3.7-3.9 2610/290=64...(8) 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 = 0.97: H MET 83 + H SER 79 OK 97 97 100 100 4.3-4.9 349=82, 3.6/2933=67...(7) Violated in 16 structures by 0.16 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 4.6-4.6 4.6=81, 2.9/328=81...(9) Violated in 20 structures by 0.32 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 97 100 100 3.7-4.0 340=90, 2.9/2933=65...(9) H GLU 85 - H SER 79 far 0 96 0 - 7.5-8.1 Violated in 3 structures by 0.01 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.6-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 - H SER 79 far 0 83 0 - 10.0-10.5 Violated in 20 structures by 4.96 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.79: * HB3 SER 79 + H SER 79 OK 79 97 100 81 2.2-3.6 4.2=59, 1.8/330=35...(4) HD2 PRO 75 - H SER 79 far 0 95 0 - 9.1-9.4 Violated in 18 structures by 0.07 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 91 100 100 91 2.3-3.2 1.8/326=70, 4.2=56...(5) HA VAL 77 - H SER 79 far 0 89 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.2-2.5 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 1 assignment used, quality = 1.00: * H GLU 81 + H LYS 80 OK 100 100 100 100 2.7-2.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 91 100 100 91 2.3-3.2 1.8/326=70, 4.2=56...(5) HA VAL 77 - H SER 79 far 0 89 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 79 + H LYS 80 OK 100 100 100 100 2.3-2.4 3.6=100 HB2 SER 79 + H LYS 80 OK 96 100 100 96 2.9-3.9 4.5=73, 1.8/332=67...(6) HA VAL 77 - H LYS 80 far 0 89 0 - 8.4-8.9 HA SER 79 - H LYS 380 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: * HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.4-4.0 4.5=92, 326/4.7=51...(4) HD2 PRO 75 - H LYS 380 far 0 100 0 - 8.4-9.7 HD2 PRO 75 - H LYS 80 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.8 3.0=100 HA LYS 80 - H LYS 380 far 0 100 0 - 7.4-8.0 HA LEU 84 - H LYS 80 far 0 78 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 99 2.7-2.9 4.4=78, 4.1/1049=59...(10) 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 2.5-2.7 339=82, 1062/3.9=39...(14) H GLU 85 - H GLU 81 far 0 96 0 - 6.2-6.5 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 4.3-4.5 350=94, 338/335=73...(10) 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 99 5.1-5.2 2917/3.0=81...(5) H ARG 78 - H GLU 81 far 0 97 0 - 8.8-9.2 Violated in 20 structures by 0.12 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 97 2.5-2.8 347=51, 350/335=34...(13) 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 2.5-2.7 335=93, 3.9/1062=44...(14) 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 = 0.93: * H SER 79 + H GLN 82 OK 93 93 100 100 3.7-4.0 322=89, 2933/2.9=63...(9) Violated in 3 structures by 0.01 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: * HA GLN 82 + H GLN 82 OK 96 96 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.98: * HA SER 79 + H GLN 82 OK 92 100 100 92 4.3-4.6 3.0/340=73, ~2933=37...(5) HB2 SER 79 + H GLN 82 OK 77 100 100 77 2.2-4.3 4.2/340=56, 344/335=31...(4) HA VAL 77 - H GLN 82 far 0 89 0 - 9.8-10.2 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 85 100 100 85 4.3-4.6 3.6/334=47, 3.0/2846=33...(6) HB2 SER 79 + H GLU 81 OK 76 100 100 76 2.8-4.2 1.8/346=39, 4.5/334=37...(5) Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 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 2.9-4.0 4.5/334=42, 1.8/344=38...(4) HA GLN 82 + H GLU 81 OK 60 65 100 92 5.1-5.3 2.9/335=71, 3.6/350=46...(5) HD2 PRO 75 - H GLU 381 far 0 83 0 - 6.9-8.1 Violated in 0 structures by 0.00 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 97 2.5-2.8 338=74, 335/350=29...(13) H GLU 85 + H MET 83 OK 84 96 100 88 4.1-4.3 355/348=43, 385/3.6=35...(8) Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.98: H LEU 84 + H MET 83 OK 98 100 100 99 2.7-2.8 353=85, 1078/4.1=35...(13) H ARG 78 - H MET 83 far 0 68 0 - 6.7-7.1 H LEU 84 - H MET 383 far 0 100 0 - 8.5-9.2 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 4.3-4.9 320=96, 2933/3.6=69...(7) H LEU 89 - H MET 83 far 0 73 0 - 9.6-9.8 Violated in 5 structures by 0.03 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 4.3-4.5 336=83, 335/338=70...(10) Violated in 1 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.8 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 8.4-9.0 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 2 assignments used, quality = 0.94: * H MET 83 + H LEU 84 OK 94 95 100 100 2.7-2.8 348=94, 4.1/1078=38...(13) H MET 83 - H LEU 384 far 0 95 0 - 8.5-9.2 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 = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.5-2.8 355=90, 4.0/1079=42...(8) H GLN 82 + H LEU 84 OK 51 68 100 75 4.1-4.3 3.6/2917=32, 4.6/348=29...(8) 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=66, 1079/4.0=45...(8) 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 4.1-4.3 353/355=80, 3.6/385=73...(8) 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 4.4-4.5 363/360=75, 3017/3.5=56...(10) Violated in 0 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.5-2.5 360=91, 3009/4.0=36...(12) HZ PHE 47 - H GLU 385 far 0 76 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.8-2.9 363=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 2.5-2.5 358=94, 4.0/3009=37...(12) H GLN 82 - H LEU 86 far 0 68 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-4.0 1079/3009=79, 355/360=75...(6) H ARG 78 - H LEU 86 far 0 85 0 - 9.7-10.2 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 3.9-3.9 364/359=73, 372/3.6=62...(12) 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 4 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 - 5.5-5.7 HD1 TRP 72 - H LEU 87 far 0 87 0 - 7.6-8.0 HZ PHE 47 - H LEU 87 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.4-2.5 369=88, 2.9/376=46...(18) H VAL 88 - H LEU 387 far 0 96 0 - 9.5-9.9 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 - 9.2-9.5 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 2 assignments used, quality = 0.98: * H LEU 89 + H LEU 87 OK 98 99 100 100 4.2-4.2 365/369=73, 3.6/376=68...(7) H SER 79 - H LEU 87 far 0 71 0 - 10.0-10.5 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 4.5-4.7 405=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 98 5.1-5.2 1160/1121=66...(6) * H GLU 85 + H VAL 88 OK 65 65 100 100 4.7-4.7 2.9/372=82, 3.5/3020=55...(9) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + H VAL 88 OK 100 100 100 100 2.4-2.5 364=96, 376/2.9=49...(17) H LEU 87 - H VAL 388 far 0 100 0 - 9.5-9.9 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 3.9-3.9 362=98, 359/369=73...(13) HZ PHE 47 + H VAL 388 OK 92 92 100 100 3.7-3.8 321=84, 88/3.0=75...(12) HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.5-9.8 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 3.5-3.5 3.5=100 HA LEU 87 - H VAL 388 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.98: * HA GLU 85 + H VAL 88 OK 98 98 100 100 3.1-3.3 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 2.8-2.9 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 7.9-8.3 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 = 0.88: HA VAL 88 + H LEU 87 OK 88 92 100 96 5.0-5.1 2.9/364=68, 3.2/1107=51...(7) Violated in 20 structures by 1.15 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.4-5.4 2.9/359=95, 3.5/362=73...(6) HA GLU 41 - H LEU 86 far 0 76 0 - 9.9-10.8 Violated in 20 structures by 0.30 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 3.5-3.5 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 3.9-4.2 2.5/1094=84, 385/360=61...(4) HA LEU 89 - H LEU 86 far 0 83 0 - 7.4-7.6 HA PRO 112 - H LEU 86 far 0 73 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.96: * HA MET 83 + H LEU 86 OK 96 99 100 97 3.3-3.6 3062/1099=51...(7) HA MET 83 - H LEU 386 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.92: * HA LEU 84 + H LEU 86 OK 92 92 100 100 4.2-4.4 2.5/3009=77, 3.5/360=69...(10) HD3 PRO 112 - H LEU 86 lone 3 63 33 13 5.5-6.0 3816/362=9, 3754/1096=2, ~337=2 HA ARG 66 - H LEU 386 far 0 78 0 - 7.0-7.3 HA LYS 80 - H LEU 86 far 0 96 0 - 7.6-8.4 HA LEU 84 - H LEU 386 far 0 92 0 - 9.0-9.6 Violated in 5 structures by 0.01 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 85 + H GLU 85 OK 99 99 100 100 2.8-2.9 2.9=100 HA ALA 63 - H GLU 385 far 0 78 0 - 9.8-10.2 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 = 0.88: * HA GLN 82 + H GLU 85 OK 88 96 100 92 3.2-3.5 2.5/1086=49, 3190=47...(9) HA LEU 89 - H GLU 85 far 0 100 0 - 8.5-8.8 HA LEU 65 - H GLU 385 far 0 76 0 - 9.6-9.9 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 3.5-3.5 3.5=100 HA ARG 66 - H GLU 385 far 6 78 8 - 5.3-5.6 HA LYS 80 - H GLU 85 far 0 96 0 - 6.7-7.5 HD3 PRO 112 - H GLU 85 far 0 63 0 - 7.0-7.3 HA LEU 62 - H GLU 385 far 0 100 0 - 9.2-9.8 HA LEU 84 - H GLU 385 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.92: * HA LEU 84 + H LEU 84 OK 92 92 100 100 2.8-2.9 2.9=100 HA LYS 80 - H LEU 84 far 10 96 10 - 4.4-5.2 HA ARG 66 - H LEU 384 far 0 78 0 - 6.7-7.0 HA LEU 84 - H LEU 384 far 0 92 0 - 8.3-9.0 HA LYS 80 - H LEU 384 far 0 96 0 - 8.3-8.9 HD3 PRO 112 - H LEU 84 far 0 63 0 - 9.2-9.7 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 4.5-4.8 188/1.7=86, 907/3.4=85...(16) H LEU 62 - HE22 GLN 64 far 0 100 0 - 7.1-7.7 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 = 0.88: * HA GLU 60 + H ALA 63 OK 88 97 100 92 3.6-3.7 2225/3.0=54, 3.5/178=47...(9) HA GLU 67 - H ALA 63 far 0 78 0 - 8.6-8.8 HA2 GLY 57 - H ALA 63 far 0 68 0 - 9.5-9.7 HA THR 56 - H ALA 63 far 0 85 0 - 9.8-10.2 Violated in 20 structures by 0.18 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 - 5.2-5.3 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.9-9.2 HA GLU 85 - H ALA 363 far 0 60 0 - 9.1-9.4 HA TYR 52 - H ALA 63 far 0 100 0 - 9.7-10.1 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 3.5-3.6 3.6=100 HA GLU 113 - H ALA 363 far 0 83 0 - 7.4-8.0 HA ARG 66 - H ALA 63 far 0 78 0 - 7.5-7.6 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 - 8.8-9.3 HA THR 56 - H GLN 64 far 0 96 0 - 9.8-10.5 Violated in 20 structures by 4.64 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 97 3.5-3.5 3.6=66, 2.1/911=63...(9) HA TYR 52 - H GLN 64 far 0 73 0 - 8.9-9.4 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 1 assignment used, quality = 0.95: * HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 4.6-4.7 396/1.7=83, 1339/3.4=81...(15) Violated in 0 structures by 0.00 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.8-4.9 1339/3.4=81, 159/912=78...(15) HA ALA 63 - HE21 GLN 64 far 0 73 0 - 6.3-6.7 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 8.8-9.6 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 9.6-10.2 Violated in 20 structures by 0.19 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 2.6-2.8 3.5/677=42, 4.6=39...(10) 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 0.46 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 - 8.4-8.6 HE22 GLN 59 - H GLY 57 far 0 96 0 - 8.7-10.5 QD PHE 92 - H GLY 357 far 0 90 0 - 8.8-9.0 Violated in 20 structures by 2.88 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 4.9-5.3 236/827=67, 2183/2185=60...(9) Violated in 17 structures by 0.08 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): 2 out of 5 assignments used, quality = 0.98: HZ2 TRP 72 + H GLU 90 OK 95 97 100 98 4.9-5.2 188/1143=70, 121/407=51...(7) HH2 TRP 72 + H GLU 90 OK 65 76 100 85 5.5-5.7 201/1143=54, 120/407=42...(4) QE PHE 47 - H GLU 390 far 0 99 0 - 6.3-6.4 QE PHE 47 - H GLU 90 far 0 99 0 - 8.2-8.9 HH2 TRP 72 - H GLU 390 far 0 76 0 - 8.7-9.0 Violated in 19 structures by 0.11 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 2.7-2.9 1157/1143=54, 4.7=50...(7) H ALA 115 - H GLU 90 far 0 83 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.8-2.9 412=94, 4.0/1144=45...(8) 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 4.5-4.7 367=91, 401/404=74...(7) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: * H PHE 92 + H GLU 90 OK 94 95 100 99 4.2-4.4 413/403=78, 1164/1143=62...(7) 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 3 assignments used, quality = 0.83: * HA LEU 87 + H GLU 90 OK 83 100 100 83 3.5-3.7 3.5/405=50, 3204/1143=46...(4) HA GLU 41 - H GLU 90 far 0 60 0 - 8.9-9.8 HA LEU 87 - H GLU 390 far 0 100 0 - 9.6-10.1 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 = 0.81: HA LEU 86 + H GLU 90 OK 81 96 88 96 5.6-5.9 3087=70, 3088/404=51...(5) Violated in 20 structures by 1.42 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 - 7.0-7.3 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 LEU 65 - H GLU 390 far 0 71 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 8 assignments used, quality = 0.59: * HD3 PRO 112 + H GLU 90 OK 59 65 100 90 5.2-5.6 470/404=67, 3758/1144=34...(5) HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.2-7.8 HA LEU 93 - H GLU 90 far 0 65 0 - 7.2-7.4 HA2 GLY 94 - H GLU 90 far 0 78 0 - 8.1-8.7 HA LEU 84 - H GLU 90 far 0 90 0 - 8.6-9.0 HA LEU 62 - H GLU 390 far 0 100 0 - 9.4-9.7 HA ARG 66 - H GLU 390 far 0 81 0 - 9.6-9.9 HA LEU 45 - H GLU 90 far 0 90 0 - 9.7-10.3 Violated in 20 structures by 0.46 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 2.8-2.9 404=97, 1144/4.0=45...(8) H GLY 94 - H LEU 89 far 0 87 0 - 7.4-7.9 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 2.6-2.8 420=85, 4.0/1158=34...(11) 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 1 assignment used, quality = 0.86: HA ARG 48 + HE21 GLN 391 OK 86 97 100 89 3.7-4.3 1996=68, 1995/1.7=57, ~1162=18 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 3 assignments used, quality = 0.97: * HA GLN 91 + HE21 GLN 91 OK 93 100 100 93 3.6-4.3 1859=73, 1858/1.7=70 HA PHE 92 + HE21 GLN 91 OK 64 81 100 79 4.4-4.8 3232/1064=47...(5) HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.8-8.5 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 2 assignments used, quality = 0.94: * HA ALA 95 + HE21 GLN 91 OK 94 95 100 100 4.2-4.6 2.1/1064=96, ~1719=80...(5) HA CYS 49 - HE21 GLN 391 lone 1 85 100 1 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 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 3 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...(16) H LEU 62 - H PHE 392 far 0 81 0 - 8.1-8.3 H GLN 64 - H PHE 392 far 0 96 0 - 9.5-9.8 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 2.6-2.8 413=99, 1158/4.0=38...(12) H ALA 115 - H PHE 92 far 0 65 0 - 9.2-9.5 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...(15) 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 2.7-2.9 438=93, 4.0/1176=38...(19) 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 1 assignment used, quality = 1.00: * H GLY 94 + H ALA 95 OK 100 100 100 100 2.5-2.7 431=100, 1725/1111=37...(16) Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: * QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.6=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.7-6.8 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.8-7.9 H PHE 50 - H PHE 392 far 0 92 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 47 + H PHE 392 OK 100 100 100 100 5.0-5.2 319/1171=78...(8) HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 95 + H PHE 92 OK 100 100 100 100 4.7-4.9 3241/2.9=73, 431/430=70...(9) 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 4 assignments used, quality = 1.00: * HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/413=55...(8) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.8-2.8 2.9=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.6-6.1 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.3-10.6 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 3 assignments used, quality = 0.96: HA LEU 93 + H PHE 92 OK 96 100 100 96 5.4-5.4 3.0/421=74, 3.6/430=49...(9) HA LEU 62 - H PHE 392 far 0 73 0 - 6.3-6.5 HA2 GLY 94 - H PHE 92 far 0 100 0 - 6.8-7.0 Violated in 20 structures by 1.07 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 2.6-2.7 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 4.0-4.3 419/422=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 2.5-2.7 423=98, 1111/1725=37...(16) HE21 GLN 101 - H GLY 94 far 0 100 0 - 5.0-5.3 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 100 100 100 100 4.3-4.6 445/431=79, 3.7/1725=58...(13) QD PHE 92 + H GLY 94 OK 92 93 100 99 5.1-5.6 2.7/437=61, 4.9/422=50...(11) Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.99: * HE22 GLN 101 + H GLY 94 OK 94 96 100 98 4.6-4.9 3306/2.9=56, 3.5/1174=52...(8) HE22 GLN 105 + H GLY 94 OK 80 99 95 85 5.9-6.2 1230/1179=51...(6) HE21 GLN 91 - H GLY 94 poor 20 60 33 - 5.8-6.3 Violated in 2 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 5.0-5.2 3.0/431=97, 2.1/1725=96...(6) HA LEU 87 - H GLY 94 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 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 4.2-4.7 3.6/422=52, 3.0/437=41...(8) * HA GLN 91 + H GLY 94 OK 80 98 100 81 3.6-3.9 1861=42, 3.6/430=35...(4) HA PRO 112 - H GLY 94 far 0 100 0 - 7.3-8.1 HA GLN 105 - H GLY 94 far 0 100 0 - 9.0-9.4 Violated in 14 structures by 0.02 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 2.8-2.9 2.9=99, 3.5/431=35...(11) HA LEU 93 + H GLY 94 OK 94 96 100 98 3.5-3.6 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 - 9.7-10.2 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 5.7-6.0 444/422=74, 4.0/430=52...(4) Violated in 20 structures by 1.29 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H LEU 93 OK 100 100 100 100 2.7-2.9 422=99, 1178/765=39...(19) Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.97: * H ALA 95 + H LEU 93 OK 97 97 100 100 3.9-4.0 431/422=74, 3.0/1726=52...(13) HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.7-7.0 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 2.9-3.3 2.7/444=70, 4.9=54...(21) H LEU 96 + H LEU 93 OK 81 87 100 93 5.2-5.4 445/439=40, 3.7/1726=37...(11) HZ PHE 92 - H LEU 93 far 0 71 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - H LEU 393 far 0 100 0 - 7.6-7.7 HZ2 TRP 72 - H LEU 93 far 0 100 0 - 9.6-9.8 Violated in 20 structures by 2.53 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 85 98 100 86 4.6-5.0 3.6/421=53, 1863=35...(5) HA PRO 112 + H LEU 93 OK 84 100 100 84 4.5-5.3 3741/1175=29, 385/444=20...(12) HB3 SER 111 - H LEU 93 far 0 92 0 - 8.8-9.8 HA GLN 105 - H LEU 93 far 0 100 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.8 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.3-5.4 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 = 0.94: HB2 PHE 92 + H LEU 93 OK 94 98 100 96 3.7-3.9 429/421=47, 4.6=46...(13) Violated in 20 structures by 0.21 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.92: H LEU 96 + H ALA 95 OK 92 100 100 92 2.4-2.5 452=46, 3.7/1111=43...(13) QD PHE 92 - H ALA 95 far 0 93 0 - 4.9-5.1 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 5.2-5.4 1719/1111=83, ~1720=61...(6) Violated in 20 structures by 0.29 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 93 96 100 97 4.5-4.8 3306/3.5=53, 3302/3.5=41...(10) * HE21 GLN 91 + H ALA 95 OK 60 60 100 99 4.9-5.1 1720/1111=79, 1.7/446=73...(7) HE22 GLN 105 - H ALA 95 far 0 99 0 - 7.3-7.7 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 - 9.0-9.6 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 97 3.4-3.6 3232/3.0=54, 3241=53...(10) * HA GLN 91 + H ALA 95 OK 75 89 100 84 4.3-4.7 1860=37, 3.6/426=35...(6) HA PRO 112 - H ALA 95 far 0 99 0 - 8.0-8.8 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 3.3-3.4 3.5=87, 2.9/431=54...(17) HA LEU 93 + H ALA 95 OK 92 96 100 97 3.7-3.9 3.6/431=45, 3274/1111=36...(16) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 3.0-3.2 3.5=87, 2.9/431=54...(13) HA LEU 62 - H ALA 395 far 0 89 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.93: * HA LEU 89 + H LEU 89 OK 93 93 100 100 2.8-2.8 3.0=100 QA GLY 127 - H GLN 101 far 0 70 0 - 6.5-17.3 HA GLN 91 - H LEU 89 far 0 83 0 - 6.9-7.1 HA GLN 105 - H GLN 101 far 0 58 0 - 8.3-8.4 HA GLN 82 - H LEU 89 far 0 100 0 - 8.3-8.7 QA GLY 106 - H GLN 101 far 0 87 0 - 9.6-9.8 HA ALA 115 - H GLN 101 far 0 78 0 - 9.6-10.0 HA ALA 116 - H GLN 101 far 0 56 0 - 9.7-10.1 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 100 100 100 100 2.4-2.5 445=100, 1111/3.7=47...(14) HE21 GLN 101 + H LEU 96 OK 94 100 100 94 3.3-3.5 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 4.0-4.1 466=80, 3.6/3438=71...(7) 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 5 assignments used, quality = 1.00: * H ILE 100 + H GLN 101 OK 98 100 100 99 2.5-2.6 231=51, 3.0/474=39...(19) H ARG 103 + H GLN 101 OK 86 97 100 88 4.2-4.4 231=43, 242/1793=30...(11) HZ2 TRP 72 - H LEU 89 far 0 87 0 - 4.9-5.1 QE PHE 47 - H LEU 389 far 0 87 0 - 5.9-6.0 QE PHE 47 - H LEU 89 far 0 87 0 - 9.5-10.1 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 88 92 100 96 3.0-3.2 3303=39, 456/1.7=35...(14) * HA3 GLY 94 + HE21 GLN 101 OK 83 90 100 92 4.6-4.9 3306/1.7=41, 3307=36...(10) HA LEU 93 + HE21 GLN 101 OK 69 83 100 83 4.8-5.0 3.0/1199=33...(11) HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.5-9.7 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 87 92 100 95 2.0-2.1 1.8/3306=50, 3302=39...(9) * HA3 GLY 94 + HE22 GLN 101 OK 83 90 100 92 3.6-3.8 3306=48, 1.8/3302=40...(7) HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-2.8 467=99, 1793/3.0=50...(15) H GLY 127 - H ALA 102 far 0 96 0 - 8.5-20.4 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 ILE 100 + H ALA 102 OK 96 100 100 96 3.8-3.9 230=49, 3532/1213=38...(13) * H ARG 103 + H ALA 102 OK 94 100 100 94 2.5-2.6 242/1795=57, 230=49...(12) 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 3.5-3.5 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 2.8-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.8-8.5 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: HA2 GLY 94 + H LEU 96 OK 86 92 100 94 4.0-4.3 3.5/445=63, 3340/4.1=35...(9) * HA LEU 93 + H LEU 96 OK 81 83 100 97 3.6-3.8 3261/1188=43...(13) HA3 GLY 94 + H LEU 96 OK 78 90 100 87 4.6-5.0 3.5/445=63, 2.9/432=26...(6) HA LEU 62 - H LEU 396 far 0 98 0 - 9.8-10.4 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 5.5-5.6 3331/1188=74, 3521=70...(14) Violated in 20 structures by 0.73 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + H LEU 96 OK 100 100 100 100 5.1-5.1 4.8=100 QD ARG 103 - H LEU 96 far 0 97 0 - 9.6-12.3 HB2 PHE 50 - H LEU 396 far 0 68 0 - 9.9-10.2 Violated in 20 structures by 0.17 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 - 7.0-7.0 HA ARG 103 - H GLU 99 far 0 68 0 - 8.8-9.1 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 3 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 77 83 100 93 5.3-5.3 3.6/1190=70, 3.0/1191=39...(7) QA GLY 128 - H GLU 99 far 15 100 15 - 5.5-19.3 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 4.0-4.1 453=100, 3438/3.6=79...(7) H GLY 127 - H GLU 99 far 0 100 0 - 7.0-17.8 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 2.8-2.8 457=93, 3.0/1793=46...(14) H GLY 106 - H GLN 101 far 0 78 0 - 8.4-8.6 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 3 assignments used, quality = 1.00: H LEU 96 + H GLN 101 OK 100 100 100 100 5.8-5.8 462/2.9=66, 1188/1140=64...(12) QD PHE 92 + H LEU 89 OK 76 77 100 98 5.9-6.2 3200/4.7=55, 3192/3.0=48...(9) QD PHE 92 - H GLN 101 far 0 93 0 - 8.9-9.3 Violated in 20 structures by 0.46 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 2 out of 4 assignments used, quality = 0.99: * HA PRO 98 + H GLN 101 OK 98 100 100 98 4.0-4.1 3438=67, 3433/2.9=38...(10) HA LEU 86 + H LEU 89 OK 38 51 100 74 3.9-4.0 3.6/366=28, 408/404=28...(5) HA GLU 99 - H GLN 101 far 2 96 3 - 5.0-5.1 HA ARG 103 - H GLN 101 far 0 85 0 - 7.0-7.2 Violated in 18 structures by 0.03 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 3.1-3.7 2.3/3811=55, 2.3/3813=47...(12) HA LEU 93 - H GLN 101 far 0 65 0 - 6.6-6.9 HA LEU 84 - H LEU 89 far 0 74 0 - 7.0-7.2 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.1-7.2 HA ARG 66 - H LEU 389 far 0 64 0 - 7.5-7.6 HA VAL 104 - H GLN 101 far 0 87 0 - 7.6-7.7 HA LEU 62 - H LEU 389 far 0 87 0 - 7.6-7.9 HA LEU 93 - H LEU 89 far 0 51 0 - 8.3-8.4 HA GLU 113 - H LEU 89 far 0 68 0 - 8.7-9.0 HA3 GLY 94 - H GLN 101 far 0 98 0 - 8.7-8.9 HA3 GLY 94 - H LEU 89 far 0 83 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.99: * HB2 PHE 92 + H LEU 89 OK 99 100 100 99 5.4-5.7 3168/3.0=85, 3185/4.7=60...(7) HD2 ARG 66 - H LEU 389 far 0 97 0 - 9.8-12.0 Violated in 20 structures by 0.48 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.97: * HA ILE 100 + H GLN 101 OK 97 98 100 99 3.6-3.6 3.6=99 HA PRO 112 - H LEU 89 far 0 62 0 - 5.2-5.8 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.7-7.8 HA PHE 92 - H LEU 89 far 0 83 0 - 7.0-7.3 HA GLN 105 - H GLN 101 far 0 63 0 - 8.3-8.4 Violated in 20 structures by 0.01 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 2 assignments used, quality = 1.00: * HA PRO 98 + HE21 GLN 101 OK 100 100 100 100 4.4-4.6 3436=86, 478/1.7=78...(6) HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.2-8.3 Violated in 0 structures by 0.00 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 0.59 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 4.9-5.0 476/1.7=82, 3433/477=47...(5) HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.2-9.3 Violated in 20 structures by 0.18 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 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 5.3-5.5 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 4.1-4.1 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 5.6-5.7 481/1.7=95, 4109/1203=87...(13) Violated in 20 structures by 0.25 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 - 6.7-6.8 Violated in 20 structures by 2.53 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 2.8-2.8 2.9=100 HA GLU 99 + H ALA 102 OK 70 97 100 72 4.0-4.1 2033=39, 2032/467=24...(6) HA PRO 98 + H ALA 102 OK 63 83 100 76 3.7-3.9 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 3.5-3.5 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.9-10.3 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 97 2.6-2.7 495/637=32, 4.7=30...(18) H ILE 100 - H VAL 104 far 0 100 0 - 6.3-6.6 H TRP 72 - H GLU 41 far 0 62 0 - 7.6-8.0 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 8.7-9.2 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 2.2-2.5 491=99, 1233/4.0=50...(11) HE21 GLN 107 + H ARG 108 OK 26 73 55 63 4.7-6.1 508/3.6=29, 2.7/1245=26...(7) H SER 111 - H ARG 108 far 0 99 0 - 7.2-7.5 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 1 assignment used, quality = 1.00: * HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 3.5-4.5 489/1.7=78, 3588/2.7=62...(12) Violated in 1 structures by 0.01 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 2.3-3.7 488/1.7=75, 3588/2.7=60...(13) 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 87 2.4-2.6 4.7=59, 4.6/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 8.2-8.5 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 95 2.2-2.5 487=64, 4.0/1233=43...(12) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.6 4.7=100 HE21 GLN 107 + H GLY 106 OK 65 73 100 89 4.1-4.9 506/2.5=55, ~503=54...(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 2.7-2.9 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...(13) H ALA 115 - H GLN 105 far 0 73 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.85: * 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 - 7.9-8.1 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 3.4-3.8 1591=92, 1587/3.9=73...(9) HA PRO 98 - HE21 GLN 105 far 2 63 3 - 6.2-6.7 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.98: * HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 5.1-5.5 496/1.7=84, 1587/3.9=77...(9) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 7.2-7.6 Violated in 20 structures by 0.29 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: * HA GLN 107 + H ARG 108 OK 95 95 100 100 3.5-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 - H ARG 108 far 0 98 0 - 8.3-8.5 Violated in 20 structures by 5.04 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.63: HA GLN 105 + H ARG 108 OK 63 95 100 67 3.6-3.9 3632/4.5=44, 527/491=28...(4) HA PRO 112 - H ARG 108 far 0 99 0 - 9.9-10.4 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.75: * HD2 PRO 109 + H ARG 108 OK 75 78 100 96 2.7-3.0 4.8=53, 1.8/3709=51...(10) 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 5 assignments used, quality = 0.97: QA GLY 106 + HE22 GLN 107 OK 97 100 100 97 4.7-5.4 506/1.7=80, 4.4/504=48...(7) QA GLY 127 - HE22 GLN 107 far 4 87 5 - 4.9-21.5 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 7.3-8.4 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 7.5-8.1 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 8.2-9.1 Violated in 20 structures by 0.31 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 3.9-4.7 1424/2.7=94, 508/1.7=91...(7) HA LEU 122 - HE22 GLN 107 far 0 76 0 - 7.8-9.2 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.97: QA GLY 106 + HE21 GLN 107 OK 97 100 100 98 3.9-5.3 503/1.7=75, 4.4/508=51...(7) HA ALA 115 - HE21 GLN 107 far 10 83 13 - 6.0-7.7 QA GLY 127 - HE21 GLN 107 far 5 97 5 - 5.9-21.6 HA GLN 105 - HE21 GLN 107 far 0 89 0 - 6.4-6.9 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 8.1-10.2 Violated in 13 structures by 0.26 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.78: * HA ARG 103 + HE21 GLN 107 OK 78 100 100 78 3.9-4.9 3570/489=45, 3.0/1238=30...(5) HA LEU 118 - HE21 GLN 107 far 17 99 18 - 6.0-7.9 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 99 100 100 2.3-4.8 1424/2.7=85, 504/1.7=65...(8) HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.9-8.4 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 7.8-10.5 Violated in 1 structures by 0.02 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 105 + H GLN 107 OK 99 99 100 99 3.8-4.1 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 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.72: * H GLN 105 + HE22 GLN 107 OK 72 92 93 85 5.8-6.8 3.6/488=68, 4.6/1243=32...(5) Violated in 20 structures by 1.27 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 - 7.9-8.0 HA GLU 99 - H GLN 105 far 0 97 0 - 8.5-8.7 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 4 assignments used, quality = 1.00: * HA GLN 105 + H GLN 105 OK 100 100 100 100 2.8-2.8 2.9=100 QA GLY 106 + H GLN 105 OK 43 65 100 66 4.6-4.7 4.5/1216=34, 2.9/509=26...(6) QA GLY 127 - H GLN 105 far 0 97 0 - 8.3-21.9 HA PRO 112 - H GLN 105 far 0 100 0 - 10.0-10.9 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 - 9.2-9.2 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 = 0.91: * HA GLN 101 + H GLN 105 OK 84 85 100 98 4.0-4.1 738/637=66, 4.9/513=45...(8) HD3 PRO 109 + H GLN 105 OK 47 85 98 57 5.4-5.7 3597/1219=30...(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 4 assignments used, quality = 0.82: * HA GLN 105 + HE21 GLN 105 OK 82 83 100 99 3.1-3.8 460/2.9=78, 520/1.7=66...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.6-8.3 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.7-22.6 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 0 99 0 - 7.2-10.6 Violated in 20 structures by 3.68 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 3.4-3.9 460/2.9=94, 517/1.7=90...(7) HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.2-9.5 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 8.5-9.2 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 9.3-9.9 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 9.3-9.9 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 = 0.95: * HA LEU 93 + HE22 GLN 105 OK 92 97 100 94 4.8-5.5 4.0/1230=71, 881/1231=63...(5) HA2 GLY 94 + HE22 GLN 105 OK 45 92 100 49 5.4-5.8 2.9/433=38, 3302=16 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 96 4.6-4.9 1587/4.0=77, 513/4.6=66...(4) HA GLU 99 - H GLY 106 far 0 97 0 - 9.6-9.8 HA PRO 98 - H GLY 106 far 0 83 0 - 9.7-10.0 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 3 assignments used, quality = 1.00: * HA GLN 105 + H GLY 106 OK 100 100 100 100 3.5-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 8.4-23.2 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 = 0.71: * HA VAL 104 + H GLY 106 OK 71 85 100 83 4.0-4.5 528/490=76, ~3609=20, 489/492=11 QA GLY 128 - H GLY 106 far 0 78 0 - 7.8-24.4 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 64 71 100 90 4.5-4.7 3.0/491=52, 3617/1235=35...(11) 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 - 6.8-7.2 Violated in 20 structures by 2.88 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.97: HA GLN 105 + H GLN 107 OK 84 100 100 84 3.7-4.1 3.6/490=39, 500/491=29...(8) * QA GLY 106 + H GLN 107 OK 83 83 100 100 2.9-2.9 2.9=100 QA GLY 127 - H GLN 107 far 0 100 0 - 8.7-23.9 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.83: * HA VAL 104 + H GLN 107 OK 83 85 100 98 3.1-3.4 2.6/1235=70, 3.6/509=41...(12) QA GLY 128 - H GLN 107 far 0 78 0 - 8.9-24.3 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.2-9.5 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 = 0.90: * HD3 PRO 109 + H GLN 107 OK 90 97 100 92 3.6-4.0 4.8/491=48, 3616/3.4=47...(11) Violated in 0 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 - H GLN 107 lone 8 87 88 11 4.4-7.8 ~3607=10 Violated in 19 structures by 0.81 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 2.6-2.8 3969/8239=27...(9) H VAL 119 - H ARG 123 far 0 46 0 - 6.1-6.8 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 2 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.6-2.6 631=85, 981/1294=50...(15) H GLN 59 - H ALA 417 far 0 85 0 - 6.6-6.8 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 2.7-2.9 1277/3859=33...(16) H LEU 118 - H ALA 115 far 0 100 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.7-2.8 536=86, 3827/1280=38...(14) H GLY 110 - H GLU 114 far 0 100 0 - 6.5-6.7 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 2.7-2.8 535=99, 1280/3827=44...(14) H LEU 118 - H GLU 113 far 0 100 0 - 8.5-8.8 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 2.4-2.6 538=81, 560/553=41...(19) H GLU 113 - H SER 111 far 0 99 0 - 5.2-5.6 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 2.4-2.6 537=99, 553/560=47...(19) H GLN 107 - H GLY 110 far 0 92 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.62: H GLU 114 + H GLY 110 OK 62 100 63 99 6.5-6.7 563/537=82, 534/540=62...(8) H LEU 118 - H GLY 110 far 0 98 0 - 9.3-9.6 Violated in 20 structures by 1.50 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 5.4-5.6 566/537=78, 573/560=73...(15) H GLU 41 - H GLY 110 far 0 60 0 - 7.5-9.3 Violated in 20 structures by 0.37 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 4.3-4.5 563=100, 1277/3857=62...(11) H LEU 118 - H SER 111 far 0 100 0 - 8.5-8.9 Violated in 20 structures by 0.39 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 3.9-4.1 566=100, 534/563=66...(17) H GLU 41 - H SER 111 far 0 81 0 - 8.1-10.1 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 4.3-4.5 534/535=83, 567/3.0=70...(14) H GLN 91 - H GLU 113 far 0 73 0 - 9.6-10.3 Violated in 3 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 - 6.7-6.9 H GLN 59 - H GLU 413 far 0 85 0 - 9.2-9.4 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 = 0.99: * HA SER 111 + H GLU 113 OK 99 100 100 99 4.3-4.5 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 5 assignments used, quality = 1.00: * HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.8 3.0=100 HD3 PRO 112 + H GLU 113 OK 94 100 100 94 3.8-3.9 1.8/549=57, 2.3/3812=31...(12) HA LEU 62 - H GLU 413 far 0 83 0 - 6.7-7.6 HA2 GLY 110 - H GLU 113 far 0 87 0 - 8.2-8.5 HA ARG 66 - H GLU 413 far 0 100 0 - 9.4-10.0 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 3.5-3.6 3.6=100 HB3 SER 111 + H GLU 113 OK 90 92 100 98 2.5-4.5 1.8/550=72, 3.0/545=46...(13) HA GLN 59 - H GLU 413 far 0 76 0 - 7.1-7.4 HA GLN 82 - H GLU 113 far 0 68 0 - 8.6-9.3 HA PHE 92 - H GLU 113 far 0 93 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 3771/1268=43...(13) HA ALA 63 - H GLU 413 far 0 71 0 - 9.6-10.0 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 = 0.91: * HB2 SER 111 + H GLU 113 OK 91 100 100 91 3.6-4.6 3.0/545=48, 3763/549=46...(5) Violated in 18 structures by 0.32 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 4.0-4.3 2.3/1261=67, 560/537=67...(12) HA GLU 41 - H SER 111 far 0 99 0 - 7.5-8.7 Violated in 20 structures by 0.30 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.97: * HB2 SER 111 + H SER 111 OK 97 100 100 97 2.8-3.9 4.1=75, 1.8/557=37...(7) HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.3 HA GLN 107 - H SER 111 far 0 90 0 - 9.5-9.7 Violated in 3 structures by 0.03 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 - 5.8-6.2 HA GLU 85 - H SER 111 far 0 98 0 - 9.8-10.4 Violated in 20 structures by 1.97 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 2.9-3.8 4.1=86, 1.8/554=79...(8) HA PRO 112 + H SER 111 OK 84 93 100 90 4.9-5.0 3804/566=37...(8) HA GLN 105 - H SER 111 far 0 83 0 - 8.3-9.1 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 5 assignments used, quality = 1.00: * HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.2-3.4 3.5=100 HD3 PRO 112 + H SER 111 OK 92 97 100 95 4.8-4.9 4.8=44, 4.6/554=34...(9) HA GLU 113 - H SER 111 far 0 87 0 - 7.3-7.4 HA VAL 104 - H SER 111 far 0 85 0 - 8.5-9.0 HD2 PRO 40 - H SER 111 far 0 60 0 - 8.7-11.4 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 4.8-4.9 2.9/537=96, 572/539=39...(7) 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 97 3.6-3.6 3693=75, 2.3/1255=38...(14) HA GLU 41 - H GLY 110 far 0 99 0 - 6.7-7.9 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 42 3.7-3.8 4.9/560=31, 3.0/1256=10 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.3-2.4 2.9=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.8-6.9 HA VAL 104 - H GLY 110 far 0 85 0 - 7.5-7.9 HD2 PRO 40 - H GLY 110 far 0 60 0 - 8.7-10.9 HA GLU 113 - H GLY 110 far 0 87 0 - 9.5-9.7 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 4.3-4.5 541=94, 3857/1277=60...(11) Violated in 20 structures by 0.47 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 4.3-4.5 543=80, 535/534=74...(14) H GLY 110 + H ALA 115 OK 96 97 100 100 5.4-5.6 537/566=58, 3693/573=53...(15) Violated in 13 structures by 0.04 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=58, 982/3.1=48...(17) H LEU 89 - H ALA 115 far 0 100 0 - 8.6-9.0 H GLN 59 - H ALA 415 far 0 85 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H SER 111 + H ALA 115 OK 100 100 100 100 3.9-4.1 542=86, 563/534=61...(17) H GLN 107 - H ALA 115 far 0 99 0 - 8.9-9.4 Violated in 17 structures by 0.06 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 113 + H ALA 115 OK 99 100 100 99 4.7-4.8 3.5/534=70, 3842/1285=59...(9) HD3 PRO 112 - H ALA 115 far 0 100 0 - 6.0-6.1 HA VAL 104 - H ALA 115 far 0 100 0 - 7.0-7.5 HA2 GLY 110 - H ALA 115 far 0 87 0 - 7.1-7.3 HA LEU 62 - H ALA 415 far 0 83 0 - 9.4-9.9 Violated in 20 structures by 0.69 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 114 + H ALA 115 OK 100 100 100 100 3.6-3.6 3.6=100 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 - 5.2-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 6.6-6.8 HA GLN 59 - H ALA 415 far 0 99 0 - 8.4-8.8 HA GLN 105 - H ALA 115 far 0 73 0 - 8.8-9.5 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 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.5=100 HD3 PRO 112 - H GLU 114 far 5 96 5 - 5.4-5.8 HA2 GLY 110 - H GLU 114 far 0 71 0 - 7.5-7.7 HA LEU 62 - H GLU 414 far 0 95 0 - 9.1-9.9 HA VAL 104 - H GLU 114 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + H GLU 114 OK 100 100 100 100 4.8-5.1 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 5.1-5.3 2.3/1283=89, 2.3/3704=81...(13) Violated in 20 structures by 0.79 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 2 assignments used, quality = 0.68: H LEU 118 + H ALA 117 OK 68 100 100 69 2.6-2.7 1694/1695=38, 4.6=16...(9) H GLU 114 - H ALA 117 far 0 98 0 - 4.8-5.1 Violated in 20 structures by 0.11 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.69: * HA GLU 113 + H ALA 117 OK 69 71 100 98 4.5-4.9 1623/1294=76...(6) HD3 PRO 58 - H ALA 417 far 0 99 0 - 7.6-8.0 HA VAL 104 - H ALA 117 far 0 68 0 - 8.2-8.4 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.4-9.6 Violated in 20 structures by 0.57 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 3.8-4.0 2.1/1295=70, 3.6/533=58...(10) HA LEU 89 - H ALA 117 far 0 76 0 - 9.5-10.0 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 = 0.69: * HA GLU 114 + H ALA 117 OK 69 73 100 95 3.5-3.7 2.5/1292=55, 3874/533=41...(8) HD2 PRO 58 - H ALA 417 far 0 83 0 - 7.4-7.7 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.96: * HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA2 GLY 57 - H ALA 417 far 0 81 0 - 9.7-10.0 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 94 3.9-4.2 160/3.6=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 2.8-2.8 3.0=100 HA2 GLY 39 - H ALA 42 far 0 97 0 - 4.8-5.0 HA ALA 43 - H ALA 42 far 0 100 0 - 5.2-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 9.9-10.9 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 5.0-5.3 3973/1312=86, 131=67...(11) Violated in 20 structures by 0.27 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 = 0.97: HA ALA 115 + H VAL 119 OK 83 99 100 83 3.7-3.9 586/531=30, 5.0/1660=29...(9) * HA ALA 116 + H VAL 119 OK 82 87 100 94 3.6-4.0 2.1/1660=61...(9) HA GLN 59 - H VAL 419 far 0 95 0 - 8.6-9.2 QA GLY 127 - H VAL 119 far 0 71 0 - 8.8-18.9 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 HA ARG 103 - H VAL 119 far 0 71 0 - 8.9-9.6 HA2 GLY 57 - H VAL 419 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.99: * HA ALA 115 + H LEU 118 OK 95 99 100 96 3.4-3.5 3942/3921=52...(10) HA ALA 116 + H LEU 118 OK 79 87 100 91 4.8-4.9 3.6/574=66, 584/531=30...(7) QA GLY 127 - H ARG 123 far 0 27 0 - 7.1-13.0 HA ALA 116 - H ARG 123 far 0 35 0 - 8.1-8.7 HA GLN 59 - H LEU 418 far 0 95 0 - 8.8-9.2 QA GLY 127 - H LEU 118 far 0 71 0 - 9.7-20.6 HA ALA 115 - H ARG 123 far 0 45 0 - 9.8-10.5 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 - 9.5-19.2 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: * QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 0 100 0 - 6.9-13.4 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 98 2.3-4.3 3.0/605=72, 590=68...(6) Violated in 2 structures by 0.02 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H ARG 124 OK 100 100 100 100 2.3-4.3 589=99, 605/3.0=85...(6) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.94: * H ARG 123 + H ARG 124 OK 94 96 100 99 2.8-3.6 609=95, 4048/4.0=44...(7) Violated in 1 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.4-2.7 617=82, 1319/1326=34...(11) H VAL 104 - H LEU 122 far 0 100 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 96 2.3-2.7 603=75, 3985/3.0=33...(8) H LEU 118 - H LEU 122 far 0 89 0 - 6.1-6.7 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 4.0-4.5 597/592=82, 3.6/616=69...(7) Violated in 1 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 - 7.8-8.1 H VAL 104 - H ASP 120 far 0 100 0 - 8.4-8.9 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 4 assignments used, quality = 0.99: * HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 QA GLY 128 - H ALA 355 far 5 100 5 - 4.9-19.0 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.1-7.2 HD2 PRO 97 - H ALA 355 far 0 83 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 122 + H ARG 123 OK 100 100 100 100 2.3-2.7 593=96, 3.0/3985=48...(8) HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.6-5.9 H LEU 122 - H LEU 118 far 0 46 0 - 6.1-6.7 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: * HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 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 2.3-3.0 3.6=67, 3.0/589=38...(4) Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 4 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) HD2 PRO 97 - H GLU 125 far 0 89 0 - 8.7-13.4 HA GLU 54 - H GLU 425 far 0 57 0 - 8.7-12.5 HD3 PRO 58 - H GLU 425 far 0 93 0 - 9.1-12.4 Violated in 8 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 = 0.95: HA ARG 123 + H ARG 124 OK 85 93 100 92 2.5-3.5 3.6=81, 2.9/609=48...(5) * HA ARG 124 + H ARG 124 OK 68 68 100 100 2.9-2.9 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 2 assignments used, quality = 0.96: H ARG 124 + H ARG 123 OK 96 99 100 97 2.8-3.6 591=90, 4.0/4048=42...(7) H ARG 108 - H LEU 118 far 0 43 0 - 9.3-9.5 Violated in 6 structures by 0.01 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.96: * HA ASP 120 + H ARG 123 OK 96 99 100 97 3.4-4.0 4031/4048=55, 614/593=54...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 6.7-8.5 HA ASP 120 - H LEU 118 far 0 45 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 122 + H ARG 123 OK 93 100 100 93 3.3-3.5 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 - 8.6-9.4 HA GLN 107 - H LEU 118 far 0 37 0 - 9.0-9.2 HB2 SER 111 - H LEU 118 far 0 46 0 - 9.3-11.1 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 3.1-4.5 2.6/4048=89, 2.5/3565=79...(12) QD ARG 123 - H LEU 118 far 0 45 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 120 + H LEU 122 OK 99 100 100 99 3.9-4.8 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 7.0-10.5 Violated in 17 structures by 0.26 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 2.6-2.8 2.9=100 QA GLY 127 - H LEU 122 far 0 100 0 - 6.0-15.0 HA ALA 115 - H LEU 122 far 0 63 0 - 8.2-8.7 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...(12) 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 2.4-2.7 592=100, 1326/1319=39...(11) HE21 GLN 59 - H GLY 421 far 0 60 0 - 6.3-7.5 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 = 0.90: * HA LEU 118 + H GLY 121 OK 90 99 100 92 3.3-3.5 1857=65, 3.0/3909=36...(6) HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.83: * QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 HA ALA 115 - H GLY 121 far 0 83 0 - 7.6-7.8 QA GLY 127 - H GLY 121 far 0 97 0 - 7.8-16.3 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 4.0-4.1 3.6/597=76, 616/592=74...(10) 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.88: * HA ALA 116 + H ASP 120 OK 88 100 100 88 4.0-4.1 3960/3968=53...(5) HA ALA 115 - H ASP 120 far 0 89 0 - 6.1-6.5 Violated in 13 structures by 0.02 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 3.7-3.9 3905=34, 3899/4.1=34 Violated in 20 structures by 0.21 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 1 assignment 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 Violated in 20 structures by 0.66 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 2 out of 5 assignments used, quality = 0.82: * HZ PHE 92 + H VAL 119 OK 71 71 100 100 4.9-5.4 2.2/582=68, 174/3969=59...(11) HE22 GLN 59 + H VAL 419 OK 38 100 50 77 5.2-6.5 856/1660=66...(5) HE22 GLN 107 - H VAL 119 far 0 89 0 - 7.0-8.5 QD PHE 92 - H VAL 119 far 0 100 0 - 7.1-7.4 H LEU 96 - H VAL 119 far 0 87 0 - 9.3-9.8 Violated in 19 structures by 0.35 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: * HZ PHE 92 + H ASP 120 OK 99 100 100 100 5.3-5.5 174/807=84, 181/806=81...(5) HE22 GLN 59 + H ASP 420 OK 28 65 100 42 3.8-5.8 868/3905=24...(4) HE22 GLN 107 - H ASP 120 far 0 95 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 115 + H ALA 116 OK 100 100 100 100 2.6-2.7 565=100, 3.1/982=52...(17) H ARG 70 + H LEU 68 OK 49 65 100 75 3.8-3.9 196/3.6=33, 194/4.4=29...(6) H GLY 121 - H ALA 116 far 0 90 0 - 8.1-8.4 H VAL 104 - H ALA 116 far 0 90 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 117 + H ALA 116 OK 100 100 100 100 2.6-2.6 533=100, 1294/981=55...(17) H ALA 61 - H ALA 416 far 0 73 0 - 9.1-9.3 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 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 5.8-6.2 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...(13) H GLY 39 - H GLU 41 far 0 85 0 - 5.3-5.5 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 2.3-2.4 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 6.8-7.2 HA ALA 43 - H GLY 39 far 0 78 0 - 7.4-8.5 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 2.6-2.8 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 4.5-4.6 1501/3.0=65, 1506/3.0=64...(13) Violated in 20 structures by 0.67 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: * HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.2-3.1 1.8/643=77, 4.3/640=69...(5) HB3 TRP 72 - H GLY 39 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ASP 37 + H GLY 39 OK 98 100 100 98 3.1-4.0 1.8/642=84, 1476/640=73...(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 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.2-3.8 4.4=95, 2.9/640=75...(9) HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.7-6.7 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 2.2-3.0 2.0/640=77, 3/3.6=60...(11) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 4.1-4.4 4.4=67, 2.9/640=63...(10) HB2 GLU 41 - H GLY 39 far 0 100 0 - 6.6-8.4 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 3.8-4.2 1504/3.0=69, 1510/3.0=65...(4) 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 2 assignments used, quality = 1.00: * HD1 TRP 72 + H ARG 44 OK 100 100 100 100 4.4-4.7 54=87, 223/3.7=80...(10) HZ PHE 47 - H ARG 44 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.96: HD1 TRP 72 + HE ARG 44 OK 96 97 100 98 5.1-5.6 226/4.9=55, 1832/2.9=53...(7) H LEU 86 - HE ARG 44 far 0 100 0 - 9.0-9.7 Violated in 20 structures by 0.41 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 2 assignments used, quality = 0.68: * HA GLU 41 + HE ARG 44 OK 68 100 100 69 2.8-3.8 52/648=52, 128/6.9=34 HA PRO 109 - HE ARG 44 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.7-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.87: * HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.8 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 1 out of 4 assignments used, quality = 0.60: HB2 LEU 89 + HE ARG 44 OK 60 68 100 88 5.6-6.6 1820/2.9=74, ~1818=52 HG2 PRO 40 - HE ARG 44 lone 0 65 65 1 6.3-7.2 HG3 GLU 114 - HE ARG 44 far 0 57 0 - 9.2-11.1 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 9.3-13.5 Violated in 20 structures by 0.52 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 108 - HE ARG 44 far 0 71 0 - 7.3-9.3 Violated in 20 structures by 3.10 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: * HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 3.6-4.1 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 0 assignments used, quality = 0.00: Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.83: * HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.5-3.5 4.0=100 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 5.2-5.4 3.0/397=90, 2487/668=56...(9) Violated in 20 structures by 0.36 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.81: * HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + H ARG 46 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * QD ARG 46 + H ARG 46 OK 100 100 100 100 2.0-2.9 2.9/664=78, 1170/3.0=67...(12) HB2 PHE 47 + H ARG 46 OK 58 81 78 92 5.1-5.5 4.0/397=50, 3.0/658=40...(10) HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.3-7.8 HD2 ARG 108 - H ARG 46 far 0 85 0 - 9.7-14.0 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 4.6-4.7 4.0/397=68, 3.0/658=58...(9) HB2 CYS 49 + H ARG 46 OK 38 60 95 67 4.2-6.3 ~2003=43, 2002/3.0=34...(4) Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 44 + H ARG 46 OK 99 100 100 100 4.7-4.9 3.6/126=78, 3.0/127=71...(8) HB3 TRP 72 - H ARG 46 far 0 65 0 - 7.4-7.9 QB PRO 40 - H ARG 46 far 0 100 0 - 8.8-9.2 Violated in 19 structures by 0.11 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.94: * QB ARG 46 + H ARG 46 OK 94 99 100 95 2.1-2.3 3.5=55, 2.1/1961=31...(16) 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 = 0.95: HB2 LEU 45 + H ARG 46 OK 95 97 100 98 2.5-3.1 1.8/667=64, 1872=50...(10) QB ARG 48 - H ARG 46 far 0 89 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 4 assignments used, quality = 0.97: * QG ARG 46 + H ARG 46 OK 84 85 100 98 3.2-3.5 2.1/664=77, 4.4=43...(9) QB ALA 43 + H ARG 46 OK 76 85 100 89 4.5-4.8 1627/3.5=33, 3.7/127=29...(9) HG LEU 45 + H ARG 46 OK 32 95 35 96 2.7-5.0 3.0/665=50, 3.0/667=45...(8) QG ARG 48 - H ARG 46 far 0 97 0 - 5.5-6.4 Violated in 3 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 2.5-3.1 1.8/665=81, 4.4=58...(9) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.94: * QD2 LEU 68 + H ARG 46 OK 94 95 100 99 4.3-5.0 2505/3.5=73, 2532=64...(11) Violated in 19 structures by 0.26 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 3.8-4.5 1952=94, 3.1/665=76...(10) QD1 LEU 89 - H ARG 46 far 0 100 0 - 9.3-12.2 Violated in 14 structures by 0.06 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.8-4.6 3.1/665=76, 2.1/669=73...(9) QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.0-10.6 QD1 LEU 87 - H ARG 346 far 0 89 0 - 9.3-9.5 QD2 LEU 89 - H ARG 46 far 0 85 0 - 9.6-12.3 Violated in 11 structures by 0.08 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 - 9.3-9.7 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 4.1-4.8 3.6/397=87, 1958/132=66 HA ARG 66 - H PHE 47 far 0 68 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.93: * HB2 PHE 47 + H PHE 47 OK 93 95 100 99 2.6-2.9 4.0=73, 1.8/675=65...(12) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.4-5.9 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 8 60 40 33 4.5-6.7 2002/3.6=19, 662/397=12...(4) Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.70: * HA ARG 44 + H PHE 47 OK 70 76 100 93 3.5-4.0 745/132=48, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.9-6.3 QB PRO 40 - H PHE 47 far 0 83 0 - 8.6-9.1 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 2.5-2.9 4.0=71, 3.5/397=52...(9) HB2 LEU 65 - H PHE 47 far 0 99 0 - 9.5-9.8 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 = 0.99: * QB ALA 43 + H PHE 47 OK 85 96 100 89 3.9-4.4 1627/677=54, 1653/397=40...(6) QG ARG 48 + H PHE 47 OK 75 100 98 77 4.1-5.2 747/132=57, 1987/131=33...(4) QG ARG 46 + H PHE 47 OK 67 68 100 98 4.4-4.6 2.1/677=83, 4.7=65...(5) HG LEU 45 - H PHE 47 far 5 99 5 - 5.0-7.2 QB ALA 95 - H PHE 347 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - H PHE 347 far 0 97 0 - 8.7-9.0 Violated in 20 structures by 4.39 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 43 + H LEU 45 OK 98 100 100 98 3.9-4.5 3.6/124=54, 1875/685=45...(9) * HA ALA 42 + H LEU 45 OK 82 90 100 90 3.6-3.9 1581/688=52, 1578=35...(7) HA LEU 68 - H LEU 45 far 0 73 0 - 8.3-9.2 HA2 GLY 39 - H LEU 45 far 0 85 0 - 9.5-10.1 HA GLU 90 - H LEU 45 far 0 99 0 - 9.7-10.8 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 2 assignments used, quality = 0.88: QD ARG 46 + H LEU 45 OK 88 90 100 97 3.8-5.0 2.9/684=84, 1962/125=60...(7) HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 6.3-7.0 QB PRO 40 - H LEU 45 far 0 100 0 - 7.1-7.6 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 4.3-4.6 664/126=74, 2.9/682=45...(5) Violated in 20 structures by 0.35 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.97: * HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.0-2.2 3.7=73, 1.8/687=47...(17) QB ARG 48 - H LEU 45 far 4 89 5 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.97: * HG LEU 45 + H LEU 45 OK 94 95 100 99 3.1-4.0 1949=62, 2.1/688=51...(12) QB ALA 43 + H LEU 45 OK 60 85 93 76 4.3-4.8 3.7/124=35, 2.1/680=26...(8) QG ARG 48 - H LEU 45 far 0 97 0 - 4.8-5.8 QG ARG 46 - H LEU 45 far 0 85 0 - 5.6-6.0 Violated in 13 structures by 0.20 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 2.2-3.5 3.7=86, 1.8/685=77...(13) QB ALA 42 + H LEU 45 OK 28 63 100 44 4.6-4.9 2.1/680=26, 4.7/686=13...(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 2 assignments used, quality = 0.96: * QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.9-4.0 2.1/1949=70, 2.1/690=67...(12) QD1 LEU 89 - H LEU 45 far 0 90 0 - 7.0-10.0 Violated in 4 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 2.3-4.4 2.1/1949=73, 2.1/688=73...(11) QD2 LEU 89 - H LEU 45 far 0 85 0 - 7.4-10.2 QD1 LEU 87 - H LEU 345 far 0 89 0 - 8.7-9.0 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.0-11.4 Violated in 19 structures by 0.40 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 4.8-5.1 1.8/1850=76, 707/124=61...(5) Violated in 17 structures by 0.05 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 4.1-4.7 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 97 4.7-5.3 ~1584=57, ~1627=54...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 8.7-9.2 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.4-10.5 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 98 100 100 98 5.1-5.3 3.0/121=82, ~716=39...(7) QB PRO 40 + H ALA 43 OK 96 100 100 96 4.9-5.2 2.2/740=80, ~1631=50...(6) * HB3 TRP 72 + H ALA 43 OK 62 65 100 95 5.3-6.0 3.0/693=56, ~2635=41...(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 0 57 0 - 7.1-8.1 Violated in 20 structures by 2.47 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 2.0-2.2 3.1=99, 716/121=37...(10) QG ARG 74 - H ALA 43 far 0 78 0 - 6.6-7.9 HG LEU 45 - H ALA 43 far 0 99 0 - 6.9-7.7 QG ARG 48 - H ALA 43 far 0 97 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.74: QB ALA 42 + H ALA 43 OK 74 83 100 89 2.3-2.7 3.7=60, 700/4.4=30...(6) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.8 3.0=100 HA ALA 42 + H ALA 43 OK 86 90 100 95 3.5-3.6 3.6=75, 2.1/698=66...(7) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.8-6.4 HA LEU 68 - H ALA 43 far 0 73 0 - 7.2-8.0 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 1 assignment used, quality = 0.81: * QB ALA 42 + H ALA 42 OK 81 95 100 86 2.0-2.2 3.0=80, 698/4.4=21...(4) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.69: HB3 GLU 41 + H ALA 42 OK 69 100 100 69 3.8-4.1 4.5=50, 733/4.6=31...(4) QB ARG 48 - H ALA 42 far 0 89 0 - 9.4-10.1 Violated in 20 structures by 0.34 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.32: QB PRO 40 + H ALA 42 OK 32 95 100 34 4.9-5.1 695/4.4=20, 703/579=13 HA ARG 44 - H ALA 42 far 0 90 0 - 6.7-6.9 HB3 TRP 72 - H ALA 42 far 0 93 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 4 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + H ARG 44 OK 81 99 100 82 3.9-4.9 3.9/54=37, 2633/722=36...(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 52 81 100 65 4.8-5.2 702/579=25, 1567/647=24...(7) QB TYR 52 + H GLU 54 OK 32 47 100 69 4.8-5.0 2.3/61=30, ~2184=27...(6) 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 2 assignments used, quality = 1.00: * HD2 ARG 44 + H ARG 44 OK 100 100 100 100 5.6-5.7 1.8/706=92, 4.0/710=79...(8) QD ARG 74 - H ARG 44 far 0 98 0 - 7.3-9.6 Violated in 20 structures by 0.39 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.87: * HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.3-4.5 4.0/710=67, 1.8/705=66...(9) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + H ARG 44 OK 100 100 100 100 4.0-4.1 5.0=86, 3.0/710=83...(12) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.9-3.0 4.1=91, 1.8/710=81...(12) QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.6-7.8 QD2 LEU 62 - H GLU 54 far 0 77 0 - 8.9-9.7 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 4.6-4.6 5.0=85, 3.0/710=83...(10) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.8-9.2 QD2 LEU 65 - H GLU 54 far 0 49 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: * HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-2.2 4.1=75, 1.8/708=67...(9) HG3 ARG 78 - H ARG 44 far 0 100 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 54 + H GLU 54 OK 100 100 100 100 2.8-2.8 2.9=100 QA GLY 128 - H GLU 354 far 5 97 5 - 4.8-17.5 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.4-6.5 HD2 PRO 97 - H GLU 354 far 0 98 0 - 6.6-7.5 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.1-7.4 HA2 GLY 110 - H ARG 44 far 0 79 0 - 7.6-8.8 HA ARG 48 - H ARG 44 far 0 80 0 - 8.4-8.8 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 = 0.92: * QD ARG 46 + H ARG 44 OK 66 81 100 82 5.1-6.0 682/124=35, 694/121=33...(5) HB2 PHE 47 + H ARG 44 OK 61 72 100 85 5.3-5.7 1810/3.0=57, ~1809=46...(5) HD3 PRO 97 + H GLU 354 OK 35 76 70 66 5.6-6.4 241/61=33, 228/59=25...(4) HA LEU 73 - H ARG 44 far 0 53 0 - 7.6-8.1 HD2 ARG 108 - H ARG 44 far 0 75 0 - 8.8-13.3 Violated in 3 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 2.5-2.6 3.4=100 HB3 PRO 97 - H GLU 354 far 0 83 0 - 7.5-8.4 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.4-8.7 HG LEU 68 - H ARG 44 far 0 51 0 - 9.0-9.7 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 2.1-2.2 4.1=63, 1.8/708=39...(8) HB3 LEU 68 - H ARG 44 far 0 65 0 - 6.7-7.3 HG3 ARG 78 - H ARG 44 far 0 65 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 98 2.4-2.9 1655=85, 697/121=47...(13) HG LEU 45 - H ARG 44 far 0 79 0 - 5.4-6.5 QG ARG 48 - H ARG 44 far 0 76 0 - 5.6-6.4 QB ALA 95 - H GLU 354 far 0 100 0 - 7.0-7.2 QG ARG 74 - H ARG 44 far 0 60 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.62 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 2.2-2.2 3.6=88, 96/2093=23...(10) HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.7-5.8 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.1-7.5 HA THR 56 - H GLU 54 far 0 87 0 - 7.3-7.3 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.82: * HA GLU 54 + H GLU 54 OK 82 82 100 100 2.8-2.8 2.9=100 QA GLY 128 - H GLU 354 far 4 81 5 - 4.8-17.5 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.4-6.5 HD2 PRO 97 - H GLU 354 far 0 69 0 - 6.6-7.5 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.1-7.4 HA2 GLY 110 - H ARG 44 far 0 92 0 - 7.6-8.8 HA ARG 48 - H ARG 44 far 0 100 0 - 8.4-8.8 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 92 100 100 92 4.1-4.6 3.6/121=58, 3.0/579=53...(7) HA LEU 96 - H GLU 354 far 0 80 0 - 6.4-7.0 HA LEU 68 - H ARG 44 far 0 99 0 - 7.3-8.2 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: * HA GLU 53 + H GLU 54 OK 68 69 100 99 2.2-2.2 3.6=97, 3.4/2093=18...(10) HA THR 56 - H GLU 54 far 0 81 0 - 7.3-7.3 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.9 1655=97, 697/121=48...(12) HG LEU 45 - H ARG 44 far 0 99 0 - 5.4-6.5 QG ARG 48 - H ARG 44 far 0 97 0 - 5.6-6.4 QB ALA 95 - H GLU 354 far 0 81 0 - 7.0-7.2 QG ARG 74 - H ARG 44 far 0 81 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HA2 GLY 110 - H GLU 41 far 0 70 0 - 5.2-7.1 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.6-7.8 HD3 PRO 112 - H GLU 41 far 0 84 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 96 + H VAL 104 OK 96 96 100 100 4.8-4.9 3591/3.3=79, 3589/728=71...(12) Violated in 20 structures by 0.42 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 3 out of 7 assignments used, quality = 0.99: * QQG VAL 104 + H VAL 104 OK 95 97 100 97 1.9-1.9 3.3=60, 1.9/728=60...(13) QG2 ILE 100 + H VAL 104 OK 58 87 100 67 3.5-3.7 3.2/737=19, 1609/725=19...(9) QD1 LEU 122 + H VAL 104 OK 52 95 100 55 3.0-3.8 4007/3561=17...(10) QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.3-5.5 QD2 LEU 86 - H GLU 41 far 0 82 0 - 5.6-6.2 QD1 ILE 100 - H VAL 104 far 0 100 0 - 6.6-6.9 QG2 VAL 77 - H GLU 41 far 0 84 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 102 + H VAL 104 OK 98 100 100 98 4.8-4.9 242/486=66, 3593/3.3=59...(8) QB ALA 42 + H GLU 41 OK 36 85 100 43 4.0-4.2 700/4.6=43 HB3 LEU 118 - H VAL 104 far 0 83 0 - 6.7-7.1 Violated in 20 structures by 0.13 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.88: * HB VAL 104 + H VAL 104 OK 88 100 100 88 2.6-2.6 3576=50, 1.9/3582=42...(9) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.8-5.9 HB2 PRO 109 - H VAL 104 far 0 71 0 - 9.0-9.4 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.2-20.7 QB ARG 123 - H VAL 104 far 0 99 0 - 9.4-10.6 HB2 PRO 109 - H GLU 41 far 0 54 0 - 9.8-11.8 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 3.9-4.7 3561=91, 3552/3.6=71...(12) HA LEU 73 - H GLU 41 far 0 100 0 - 7.9-8.8 QD ARG 46 - H GLU 41 far 0 85 0 - 8.2-9.0 HD3 PRO 97 - H VAL 104 far 0 85 0 - 9.4-9.6 Violated in 10 structures by 0.01 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 3.3-3.4 4.0=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 7.0-7.5 HA ARG 44 - H GLU 41 far 0 87 0 - 7.1-7.4 HD3 ARG 78 - H GLU 41 far 0 81 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.93: * HB3 GLU 41 + H GLU 41 OK 93 96 100 97 2.5-3.6 1.8/736=74, 3.9=52...(6) HG2 ARG 103 - H VAL 104 poor 19 54 43 83 3.9-4.8 3.0/3569=34, 2.5/3561=31...(10) HB ILE 100 - H VAL 104 far 0 83 0 - 5.8-6.1 HG LEU 86 - H GLU 41 far 0 100 0 - 9.1-9.7 HG2 ARG 123 - H VAL 104 far 0 75 0 - 9.3-12.6 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.4-10.3 Violated in 4 structures by 0.09 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 2 out of 5 assignments used, quality = 0.98: * HG2 GLU 41 + H GLU 41 OK 97 100 100 97 2.0-3.5 1.8/735=65, 26/736=65...(5) QB GLN 107 + H VAL 104 OK 35 62 95 59 4.3-5.8 ~3588=20, 3935/3922=16...(7) QG GLU 99 - H VAL 104 far 0 68 0 - 7.0-7.5 QG GLU 125 - H VAL 104 far 0 72 0 - 8.8-15.3 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.8-21.0 Violated in 1 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: * HG3 GLU 41 + H GLU 41 OK 96 100 100 97 2.0-3.5 3.0/736=64, 1.8/734=57...(5) Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.91: * HB2 GLU 41 + H GLU 41 OK 91 100 100 91 2.5-3.6 1.8/733=52, 3.9=45...(5) HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.6-5.9 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.9-6.0 QG PRO 38 - H GLU 41 far 0 98 0 - 6.0-6.3 HB3 PRO 38 - H GLU 41 far 0 71 0 - 7.6-7.8 QB GLU 99 - H VAL 104 far 0 81 0 - 7.7-8.1 HB2 GLU 125 - H VAL 104 far 0 84 0 - 9.7-14.7 Violated in 16 structures by 0.48 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.65: * HA ILE 100 + H VAL 104 OK 65 79 100 83 4.2-4.6 3455/4.7=36, 3.2/1676=33...(8) HA ALA 43 - H GLU 41 far 0 68 0 - 7.0-7.2 HB3 SER 111 - H GLU 41 far 0 63 0 - 9.3-11.7 Violated in 20 structures by 0.66 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.89: * HA GLN 101 + H VAL 104 OK 89 90 100 98 3.5-3.6 3526=69, 3331/725=39...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.2-6.6 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 5 assignments used, quality = 1.00: * HA ARG 103 + H VAL 104 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 99 - H VAL 104 far 0 65 0 - 7.4-7.8 HA LEU 118 - H VAL 104 far 0 93 0 - 7.8-8.1 HA PRO 98 - H VAL 104 far 0 89 0 - 7.9-8.1 HA LEU 86 - H GLU 41 far 0 77 0 - 8.9-9.7 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 84 3.4-3.8 1631/697=75, 2.2/695=24...(4) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.87: * HA ARG 48 + H ARG 48 OK 87 87 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 3.9-4.2 1.8/743=68, 4.6=68...(6) HB2 PHE 50 + H ARG 48 OK 35 89 78 51 5.2-5.7 2026/135=30, 297/137=16...(4) QD ARG 46 - H ARG 48 far 0 78 0 - 5.6-6.5 Violated in 1 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 99 2.5-3.0 4.6=84, 1.8/742=62...(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 3.3-4.3 2.1/747=86, 1173/3.0=70...(5) Violated in 13 structures by 0.03 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.74: * HA ARG 44 + H ARG 48 OK 74 87 100 85 3.7-4.3 676/132=59, 1810/4.6=42 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.9-7.3 QB PRO 40 - H ARG 48 far 0 92 0 - 9.7-10.2 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 2 assignments used, quality = 0.96: * QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.5 3.4=100 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.96: * QG ARG 48 + H ARG 48 OK 96 99 100 96 2.2-2.9 4.4=56, 2.1/744=52...(9) HG LEU 45 - H ARG 48 far 0 98 0 - 5.4-7.3 QG ARG 46 - H ARG 48 far 0 76 0 - 5.6-6.2 QB ALA 43 - H ARG 48 far 0 92 0 - 5.9-6.3 QB ALA 95 - H ARG 348 far 0 96 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.97: * QD2 LEU 45 + H ARG 48 OK 97 100 98 100 4.8-6.3 1954=100, 4.0/1958=60 QD1 LEU 65 - H ARG 48 far 2 76 3 - 5.5-7.9 QD1 LEU 87 - H ARG 348 far 0 98 0 - 6.4-7.0 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.3-11.4 Violated in 19 structures by 0.53 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.8-2.8 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.3-2.5 2641=68, 1.8/2646=57...(9) QB PRO 40 - H LEU 73 poor 18 63 100 29 4.5-5.0 220/316=13, 227/3.6=10 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 1 out of 6 assignments used, quality = 0.81: QB GLN 71 + H LEU 73 OK 81 100 100 81 5.3-5.4 2341/315=72, 275/222=30 HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.0-7.6 HG3 MET 83 - H LEU 73 far 0 95 0 - 7.0-7.3 HB2 LEU 68 - H LEU 73 far 0 68 0 - 8.2-8.4 QB GLU 67 - H LEU 73 far 0 92 0 - 9.0-9.2 QG GLU 90 - H LEU 73 far 0 100 0 - 9.9-11.9 Violated in 20 structures by 0.81 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.5-2.6 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, 235/3.0=32...(9) 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...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 73 + H LEU 73 OK 100 100 100 100 2.0-3.0 2.1/1928=60, 2.1/106=57...(21) ?HB3 LEU 73 + H LEU 73 OK 79 98 100 81 3.6-3.6 1931/106=30, 236/3.0=30...(8) QD1 LEU 89 - H LEU 73 far 0 76 0 - 9.5-11.7 QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.8-11.3 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 1.9-3.2 1928=98, 2.1/106=71...(19) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 50 3.6-3.6 1777/106=14, 237/3.0=13...(8) HB3 ARG 44 - H LEU 73 far 0 76 0 - 7.4-8.3 QD1 LEU 73 - H LEU 373 far 0 98 0 - 9.3-10.4 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 4.5-4.8 3.0/141=84, 3.0/2026=46 Violated in 20 structures by 0.15 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 - 9.3-9.9 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 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.65: * HA LEU 45 + H CYS 49 OK 65 98 100 66 4.2-4.8 1958/138=53, 748/4.6=17 Violated in 12 structures by 0.19 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 2.2-3.7 1.8/761=79, 4.1=71...(4) Violated in 1 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: * HB3 CYS 49 + H CYS 49 OK 93 100 100 93 2.5-3.5 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.9-9.2 Violated in 8 structures by 0.04 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 3.0-3.3 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 94 4.1-4.6 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 5 98 5 - 4.9-7.8 QB ALA 43 - H CYS 49 far 0 92 0 - 7.1-7.5 QB ALA 95 - H CYS 349 far 0 96 0 - 7.2-7.8 Violated in 11 structures by 0.06 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 LEU 65 - H LEU 393 far 0 85 0 - 7.9-8.1 HB VAL 104 - H LEU 93 far 0 100 0 - 8.1-8.5 HB2 PRO 109 - H LEU 93 far 0 71 0 - 8.7-9.1 HB3 GLN 101 - H LEU 93 far 0 92 0 - 8.7-8.9 Violated in 20 structures by 3.52 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 3.3-3.5 3282=84, 3.0/2718=53...(14) HB3 LEU 65 - H LEU 393 far 0 92 0 - 7.5-7.8 HG LEU 62 - H LEU 393 far 0 60 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.97: * QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.5-3.8 2.1/2718=64, 3300=61...(17) QG1 VAL 88 + H LEU 93 OK 41 90 80 57 4.9-5.2 2769/421=29, 150/4.9=17...(6) QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.7-7.8 HB3 LEU 96 - H LEU 93 far 0 100 0 - 7.7-8.0 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.7-8.2 QD2 LEU 118 - H LEU 93 far 0 99 0 - 8.9-9.2 Violated in 11 structures by 0.04 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.94: * QD2 LEU 93 + H LEU 93 OK 85 85 100 100 3.6-4.0 2.1/2718=61, 3294=55...(16) QD1 LEU 65 + H LEU 393 OK 63 71 98 92 4.6-4.7 3230/3.6=33...(11) Violated in 19 structures by 0.21 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 4.0-4.1 3357=61, 3318/3294=61...(16) Violated in 0 structures by 0.00 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + H PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 9.4-9.9 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 = 0.86: * HA ARG 48 + H PHE 50 OK 86 90 100 95 3.5-3.7 3.6/141=76, 1997=57...(4) 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 4.4-4.8 757/141=73, 2003/4.5=49...(4) HA PHE 92 - H PHE 350 far 0 99 0 - 7.5-7.9 Violated in 1 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 2.4-2.6 1.8/775=68, 2021=67...(9) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.8-6.1 QD ARG 46 - H PHE 50 far 0 98 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 99 3.6-4.5 4.5=89, 760/141=70...(5) HB2 PHE 92 - H PHE 350 far 0 73 0 - 8.9-9.3 HB3 PHE 92 - H PHE 350 far 0 65 0 - 10.0-10.4 Violated in 1 structures by 0.01 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.82: HB3 CYS 49 + H PHE 50 OK 75 76 100 99 3.5-4.1 4.5=90, 1.8/773=78...(4) QD ARG 48 + H PHE 50 OK 27 85 45 70 5.2-6.6 2.1/777=47, 4.6/770=43 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 2 assignments used, quality = 0.97: * HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.5-2.6 1.8/772=72, 2017=69...(8) HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.6-10.0 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 1 100 100 1 4.0-4.4 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.94: QG ARG 48 + H PHE 50 OK 88 100 100 88 5.2-5.7 4.6/141=56, 3.4/770=55...(5) QB ALA 95 + H PHE 350 OK 48 100 50 97 5.7-6.0 278/4.5=61, 2008/2017=49...(6) HG LEU 45 - H PHE 50 far 0 100 0 - 7.0-9.9 QB ALA 43 - H PHE 50 far 0 99 0 - 8.1-8.5 Violated in 20 structures by 0.60 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 68 + H PHE 50 OK 99 100 100 99 4.0-4.5 2509=83, 279/4.5=67...(6) Violated in 0 structures by 0.00 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.96: * QD2 LEU 65 + H PHE 50 OK 96 100 98 98 3.9-4.2 2370/775=64, 2014/772=57...(7) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 4.0-4.2 4.4=96, 3.0/796=86...(6) QD ARG 46 - H HIS 51 far 0 100 0 - 9.0-9.9 HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.5-9.8 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 = 0.99: * HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.7-2.7 3.9=80, 1.8/784=75...(8) 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 = 0.93: * HB3 HIS 51 + H HIS 51 OK 93 95 100 98 3.7-3.8 3.9=75, 1.8/782=71...(8) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.6-7.2 Violated in 20 structures by 0.18 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 4.0-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 7 97 8 - 6.5-7.1 QG GLU 54 - H HIS 51 far 0 98 0 - 9.8-10.5 Violated in 20 structures by 1.68 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 4.8-4.9 1718/3.0=90, 278/75=80...(11) QG ARG 48 - H HIS 51 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 0 out of 5 assignments used, quality = 0.00: HD2 PRO 97 - H TYR 352 far 0 100 0 - 7.2-7.5 HA3 GLY 94 - H TYR 352 far 0 63 0 - 7.9-8.2 HA GLU 54 - H TYR 52 far 0 92 0 - 8.2-8.4 HD3 PRO 98 - H TYR 352 far 0 85 0 - 9.0-9.4 HA ARG 48 - H TYR 52 far 0 87 0 - 9.5-9.8 Violated in 20 structures by 1.26 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 99 3.8-3.8 3.0/151=70, 2058=69...(7) Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.97: * QB TYR 52 + H TYR 52 OK 97 100 100 97 2.3-2.3 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 1 assignment used, quality = 1.00: QB ALA 95 + H TYR 352 OK 100 100 100 100 2.6-2.9 1727=100, 8166/3.0=52...(11) 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 = 0.93: HG LEU 96 + H TYR 352 OK 93 97 100 96 6.3-6.5 ~8179=53, ~1749=52...(5) HG2 GLN 91 - H TYR 352 far 0 71 0 - 8.7-9.1 Violated in 20 structures by 1.14 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 352 far 0 93 0 - 7.6-8.0 QB GLU 54 - H TYR 52 far 0 100 0 - 8.4-8.7 Violated in 20 structures by 1.89 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 2.2-2.2 2029=71, 81/75=31...(9) HA GLN 64 - H HIS 51 far 0 73 0 - 9.2-9.8 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 3.8-4.6 262/4.0=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 - 6.0-6.2 HA THR 56 - H GLU 53 far 0 78 0 - 7.1-7.2 HA GLU 60 - H GLU 53 far 0 99 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/150=35...(6) HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.7-7.9 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 2.2-2.3 96/2.9=74, 4.5=72...(14) HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.7-3.8 4.1=96, 1.8/803=80...(8) QB ARG 123 - H GLU 353 far 0 100 0 - 8.4-9.9 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 3.3-3.5 4.1=83, 1.8/802=70...(8) HG2 ARG 123 - H GLU 353 far 0 81 0 - 7.8-10.3 HB ILE 100 - H GLU 353 far 0 93 0 - 9.6-10.3 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 = 0.63: * HB2 ASP 120 + H ASP 120 OK 63 68 100 92 2.2-2.5 1.8/1494=65, 1496=52...(6) QB TYR 52 - H ASP 420 far 0 99 0 - 9.7-10.0 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 2.6-3.9 3968=61, 2.1/806=54...(10) HG2 PRO 58 + H ASP 420 OK 55 96 100 57 4.0-4.4 1486/1494=28...(5) QG GLU 54 - H ASP 420 far 0 98 0 - 7.0-7.6 QB GLN 107 - H ASP 120 far 0 68 0 - 8.5-9.4 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.9-10.2 Violated in 13 structures by 0.21 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.9-4.0 3981=82, 2.1/807=64...(11) Violated in 7 structures by 0.11 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 2.0-3.9 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 2 assignments used, quality = 0.98: QB GLU 54 + H ALA 55 OK 98 100 100 98 2.9-3.0 4.0=84, 2.1/809=71...(6) HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.8-8.0 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 3 assignments used, quality = 0.88: QG GLU 54 + H ALA 55 OK 88 92 100 96 4.1-4.5 2.1/808=66, 101/3.6=50...(8) QG GLU 125 - H ALA 355 far 0 71 0 - 8.9-16.1 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.8-10.0 Violated in 20 structures by 0.68 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.71: * HB3 GLU 53 + H ALA 55 OK 71 73 100 97 4.4-4.4 ~1709=56, ~1710=46...(7) HG2 ARG 123 - H ALA 355 far 10 99 10 - 5.8-9.6 HB3 ARG 124 - H ALA 355 far 0 90 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + H ALA 55 OK 100 100 100 100 2.2-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 100 98 4.3-4.6 2114/3.0=67, 4.1/153=59...(8) Violated in 6 structures by 0.01 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 54 + H THR 56 OK 100 100 100 100 3.7-3.8 2186=96, 3.6/153=75...(8) HD3 PRO 58 + H THR 56 OK 21 81 58 46 6.3-6.5 821/4.4=28, 1764/818=24 QA GLY 128 - H THR 356 far 0 100 0 - 7.1-20.3 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 = 0.99: * QG GLU 53 + H THR 56 OK 99 100 100 100 3.1-3.3 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 3.1-3.2 2.5/814=71, 2096=67...(9) HB3 GLU 60 + H THR 56 OK 77 87 100 89 5.3-5.5 2233/818=51, 2102/4.0=30...(7) QB ARG 123 - H THR 356 far 0 95 0 - 7.7-9.1 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 4.7-4.8 2.5/814=83, 1.8/2096=79...(8) Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 55 + H THR 56 OK 99 99 100 100 2.7-2.8 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 2.3-2.5 4.1=79, 704/3.0=74...(14) 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 88 4.0-4.0 110/3.6=45, 2.1/827=41...(10) HA ALA 55 + H GLY 57 OK 75 100 100 75 4.3-4.3 2.1/826=43, 2114/827=23...(6) HA THR 56 + H GLY 57 OK 57 65 100 87 3.4-3.4 3.6=62, 3.2/827=33...(9) Violated in 20 structures by 0.10 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 - 5.5-5.5 HA GLU 60 - H GLY 57 far 0 100 0 - 7.3-7.6 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 4 assignments used, quality = 1.00: * HA GLU 54 + H GLY 57 OK 99 100 100 99 2.8-2.8 2185=49, 3.4/825=40...(13) HD3 PRO 58 + H GLY 57 OK 84 93 100 90 4.4-4.5 4.8=54, ~2147=39...(9) QA GLY 128 - H GLY 357 far 0 98 0 - 7.3-19.5 HD2 PRO 97 - H GLY 357 far 0 97 0 - 9.8-10.5 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 = 1.00: HB3 GLU 60 + H GLY 57 OK 92 100 100 92 4.5-4.6 2233/827=57, 862/398=47...(6) QB GLU 54 + H GLY 57 OK 84 87 100 97 4.3-4.3 2.1/825=63, 2.5/2185=55...(8) * HB2 GLU 53 + H GLY 57 OK 64 68 100 94 4.8-4.9 2.5/823=49, 2582/827=42...(8) QB ARG 123 - H GLY 357 far 0 68 0 - 6.5-7.9 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 = 0.98: * QG GLU 53 + H GLY 57 OK 96 98 100 98 4.0-4.1 1710/826=58, 2078/827=51...(10) HB2 GLU 60 + H GLY 57 OK 44 87 60 84 5.3-5.9 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 10 99 10 - 6.0-7.1 Violated in 20 structures by 2.08 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.70: * QG GLU 54 + H GLY 57 OK 70 78 100 90 4.9-5.0 3.4/2185=58, 2190/400=38...(6) HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.6-6.7 HB VAL 119 - H GLY 357 far 0 90 0 - 9.0-9.4 Violated in 20 structures by 0.21 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 4.3-4.4 8151=52, 2106/3.6=44...(10) Violated in 20 structures by 0.53 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 3.4-3.9 3.5=99, 829/1.7=77...(7) HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 5.4-7.5 Violated in 1 structures by 0.02 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 2.1-3.2 3.5=87, 828/1.7=68...(7) HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 5.8-7.3 Violated in 0 structures by 0.00 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 2.8-2.9 2.9=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 4.7-4.9 HA THR 56 - H GLU 60 far 0 78 0 - 6.1-6.3 HA ALA 117 - H GLU 360 far 0 97 0 - 8.5-8.9 HA GLU 53 - H GLU 60 far 0 100 0 - 9.8-10.1 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 4 assignments used, quality = 0.97: HA GLU 60 + H GLN 59 OK 84 100 100 84 5.3-5.4 3.5/162=51, ~2212=28...(6) * HA2 GLY 57 + H GLN 59 OK 84 89 100 95 4.4-4.5 1.8/170=64, 2147/832=56...(5) HA ALA 117 - H GLN 359 far 0 90 0 - 5.9-6.2 HA THR 56 - H GLN 59 far 0 63 0 - 7.8-8.0 Violated in 20 structures by 0.14 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 4 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 - 9.0-9.2 HA ALA 63 - H GLN 59 far 0 100 0 - 9.1-9.5 HA GLU 114 - H GLN 359 far 0 98 0 - 9.4-9.7 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 4 assignments used, quality = 1.00: * HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 121 - H GLN 359 far 0 89 0 - 8.9-9.4 HA PRO 112 - H GLN 359 far 0 83 0 - 9.2-9.5 HA ALA 115 - H GLN 359 far 0 76 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 3 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) HA GLU 113 - H GLN 359 far 0 87 0 - 6.7-6.8 HA GLU 54 - H GLN 59 far 0 92 0 - 6.9-7.1 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 1.8-3.9 2.5/837=70, 1.8/2219=50...(11) HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.6-8.2 HG3 GLN 64 - H GLN 59 far 0 100 0 - 9.3-9.5 Violated in 1 structures by 0.02 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 94 2.0-2.1 2.3/832=54, 2.3/834=48...(8) HG3 GLU 113 - H GLN 359 far 0 99 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.93: * QB GLN 59 + H GLN 59 OK 93 95 100 99 2.3-2.7 3.2=79, 2.5/835=45...(15) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.9-5.4 HB2 PRO 112 - H GLN 359 far 0 71 0 - 8.2-8.6 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 5.3-5.5 3.0/839=66, 883/161=63...(15) HG3 ARG 123 - H GLN 359 far 0 100 0 - 7.7-10.3 Violated in 20 structures by 0.56 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: HG LEU 62 + H GLN 59 OK 99 99 100 100 5.3-6.0 2.1/842=69, 3.0/838=67...(18) QB ALA 115 - H GLN 359 far 0 99 0 - 7.7-8.0 Violated in 20 structures by 0.63 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 3.1-3.2 8135=51, 2138/4.2=50...(14) 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 2 assignments used, quality = 0.71: QG2 VAL 119 + H GLN 359 OK 71 99 73 99 4.8-7.0 2140/4.2=67, 2131/4.2=67...(10) HG LEU 65 - H GLN 59 far 0 100 0 - 9.8-9.9 Violated in 9 structures by 0.81 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 62 + H GLN 59 OK 98 98 100 100 6.4-6.6 2196/3.0=88, 2.1/839=84...(19) Violated in 20 structures by 1.29 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.95: HA GLU 113 + HE21 GLN 359 OK 89 97 100 92 4.6-5.9 3842/850=67, 866/1.7=61...(4) HD3 PRO 58 + HE21 GLN 59 OK 58 65 93 96 5.4-6.2 1.8/846=61, 3.0/848=41...(10) HA LEU 62 - HE21 GLN 59 far 0 99 0 - 8.3-9.7 Violated in 20 structures by 0.43 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: * HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 3.4-4.5 1316/3.5=65, 129/3.5=63...(10) HA ALA 116 + HE21 GLN 359 OK 80 81 100 99 3.9-4.5 2.1/850=86, ~856=59...(9) HA ALA 115 - HE21 GLN 359 far 0 98 0 - 7.3-7.9 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 2.6-3.3 2.1/849=88, 1624/850=72...(5) HA2 GLY 57 - HE21 GLN 59 far 0 97 0 - 6.8-7.6 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.1-7.7 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.98: * HD2 PRO 58 + HE21 GLN 59 OK 98 100 100 98 4.4-5.3 ~2162=62, 3.0/848=49...(10) HA GLU 114 - HE21 GLN 359 far 12 98 13 - 6.0-7.2 Violated in 1 structures by 0.01 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 0 assignments used, quality = 0.00: Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.94: HB3 PRO 58 + HE21 GLN 59 OK 83 99 90 93 4.9-5.5 2138/1658=45, 3.0/846=39...(10) * QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.9-4.0 4.0=91, 2.5/829=75...(11) HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 7.5-8.9 Violated in 5 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 = 0.88: QB ALA 117 + HE21 GLN 359 OK 88 95 100 94 3.6-4.0 2.1/845=60, 4.6/850=52...(5) QB ALA 63 - HE21 GLN 59 far 0 93 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 359 OK 98 99 100 100 1.9-2.9 856/1.7=71, 1658=68...(15) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.6-7.2 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 8.3-8.9 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 9.1-10.0 QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 9.8-10.8 Violated in 20 structures by 1.46 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: ! QD1 LEU 62 - HE21 GLN 59 poor 18 90 20 - 5.8-7.6 Violated in 20 structures by 1.78 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 62 + HE21 GLN 59 OK 98 99 100 99 4.9-5.7 1618/1658=77, ~857=65...(10) Violated in 20 structures by 0.39 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.95: * QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 4.3-4.5 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 24 81 30 98 4.5-6.1 848/1.7=43, 4.3/164=43...(15) QB GLU 114 - HE22 GLN 359 far 0 87 0 - 6.6-8.0 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.3-8.6 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 8.2-8.8 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 8.4-9.4 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 = 0.60: QB ALA 117 + HE22 GLN 359 OK 60 63 100 95 3.0-4.0 2.1/868=70, 4.6/856=56...(5) HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 359 OK 99 99 100 100 2.0-2.5 850/1.7=77, 1622/3.5=52...(19) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 8.2-9.3 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 = 0.68: * QD1 LEU 62 + HE22 GLN 59 OK 68 100 70 98 5.6-7.0 2196/867=57, ~853=52...(9) Violated in 20 structures by 1.24 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: * HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.5=100 HA PHE 92 - H GLU 360 far 0 68 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.86: * HD3 PRO 58 + H GLU 60 OK 86 99 100 87 5.4-5.6 834/4.6=59, 4.8/398=47...(4) HA GLU 54 - H GLU 60 far 0 99 0 - 7.2-7.5 HA GLU 113 - H GLU 360 far 0 71 0 - 8.1-8.5 Violated in 20 structures by 0.47 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 4.4-4.6 3.0/862=61, 1.8/2239=57...(15) HG3 GLU 60 + H GLU 60 OK 62 63 100 99 4.3-4.6 3.0/862=61, 1.8/2245=58...(14) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.1-5.4 Violated in 20 structures by 0.45 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 2.4-2.7 2250=67, 1.8/862=62...(14) QB GLN 59 + H GLU 60 OK 90 99 100 90 2.5-2.7 2212=58, 2.5/2220=28...(8) HB2 PRO 112 - H GLU 360 far 0 85 0 - 9.0-9.7 HB3 GLN 64 - H GLU 60 far 0 73 0 - 9.0-9.4 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 99 2.4-2.6 2251=71, 1.8/2250=59...(16) QB GLU 54 - H GLU 60 far 0 73 0 - 8.5-8.8 QB ARG 123 - H GLU 360 far 0 83 0 - 8.9-10.5 HB2 GLU 53 - H GLU 60 far 0 83 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: * QB ALA 63 + H GLU 60 OK 93 99 100 94 5.1-5.3 2225/2.9=84, ~389=37...(5) Violated in 20 structures by 0.81 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - H GLU 60 far 0 100 0 - 8.5-8.6 QB ALA 115 - H GLU 360 far 0 63 0 - 9.6-9.8 Violated in 20 structures by 3.37 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 3.8-4.0 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): 1 out of 4 assignments used, quality = 0.89: HA GLU 113 + HE22 GLN 359 OK 89 100 98 91 4.1-6.1 1623/856=73, 843/1.7=44...(7) HD3 PRO 58 - HE22 GLN 59 far 7 95 8 - 4.9-7.1 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.7-9.4 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 8.8-10.9 Violated in 2 structures by 0.15 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 4.1-4.4 2203/3.5=75, 2204/3.5=73...(12) HA ALA 115 - HE22 GLN 359 far 0 76 0 - 6.6-7.3 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 6.9-8.8 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 117 + HE22 GLN 359 OK 99 100 100 99 2.4-3.1 2.1/855=80, 1624/856=67...(6) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 92 + H ALA 361 OK 94 95 100 99 4.5-4.9 ~8145=62, 166/8217=61...(8) QD PHE 50 - H ALA 61 far 0 96 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.60: * QD TYR 52 + H ALA 61 OK 60 60 100 100 5.5-5.6 1665/892=90, 2.2/871=78...(7) HE22 GLN 64 - H ALA 61 far 4 71 5 - 6.2-6.7 Violated in 20 structures by 0.68 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 4.7-5.1 233/892=92, 2.2/870=71...(7) Violated in 19 structures by 0.24 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 3.2-3.6 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 - 5.9-6.3 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 - 8.7-8.9 HA THR 56 - H LEU 62 far 0 60 0 - 9.2-9.5 Violated in 20 structures by 4.09 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 4.0-4.6 1605/882=85, 872/177=72...(5) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.93: HA ALA 63 + H LEU 62 OK 93 100 100 93 5.4-5.5 2.9/176=81, 2.1/1697=37...(5) HA GLN 64 - H LEU 62 far 0 89 0 - 6.9-7.0 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.0-7.3 HA TYR 52 - H LEU 62 far 0 100 0 - 7.5-7.9 HA GLU 85 - H LEU 362 far 0 57 0 - 9.3-9.6 Violated in 20 structures by 1.21 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 3.5-3.7 2.5/881=54, 2215=45...(13) HA PHE 92 - H LEU 362 far 0 68 0 - 6.6-6.9 HA PRO 112 - H LEU 362 far 0 95 0 - 7.8-8.2 Violated in 18 structures by 0.03 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 2.7-2.8 3.0=100 HA GLU 113 - H LEU 362 far 0 100 0 - 6.2-6.9 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.2-7.7 HA ARG 66 - H LEU 62 far 0 100 0 - 8.5-8.8 HD3 PRO 112 - H LEU 362 far 0 97 0 - 9.4-10.2 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 = 1.00: * HG2 GLN 64 + H LEU 62 OK 100 100 100 100 4.5-4.6 1.8/880=96, 2329/3.6=75...(7) Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.37: HG3 GLN 64 + H LEU 62 OK 37 71 65 81 5.9-6.0 1.8/879=55, 2349/3.6=46 HG3 GLN 59 - H LEU 62 far 2 99 3 - 5.8-7.3 HG2 GLU 113 - H LEU 362 far 0 99 0 - 6.5-7.7 Violated in 20 structures by 1.49 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.99: * QB GLN 59 + H LEU 62 OK 99 99 100 100 4.9-5.1 2.5/877=73, 897/176=57...(9) HB2 PRO 112 - H LEU 362 far 0 85 0 - 5.6-6.4 HB2 GLU 60 - H LEU 62 far 0 98 0 - 5.8-6.1 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.0-7.2 QB GLU 67 - H LEU 62 far 0 100 0 - 8.3-8.7 QB GLU 85 - H LEU 362 far 0 99 0 - 9.0-9.6 Violated in 20 structures by 0.96 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.5-2.6 3.7=58, 892/177=49...(19) HB3 PRO 112 - H LEU 362 far 0 97 0 - 7.0-7.6 HB3 GLU 113 - H LEU 362 far 0 81 0 - 8.2-9.2 HG LEU 96 - H LEU 362 far 0 76 0 - 8.6-9.1 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 1 assignment used, quality = 0.98: * HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.2-2.3 1.8/885=66, 3.0/884=50...(14) Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 62 + H LEU 62 OK 99 100 100 99 3.4-3.9 2.1/888=49, 2300=49...(17) QB ALA 115 - H LEU 362 far 0 95 0 - 7.9-8.2 Violated in 20 structures by 0.43 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...(14) HB3 LEU 65 - H LEU 62 far 0 85 0 - 6.5-6.7 Violated in 20 structures by 0.26 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 88 + H LEU 362 OK 97 98 100 99 5.3-5.6 8207/4.8=64, 8300/4.8=61...(9) QD1 LEU 93 - H LEU 362 far 0 85 0 - 8.2-10.6 Violated in 20 structures by 0.71 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: * QD1 LEU 65 + H LEU 62 OK 96 96 100 100 4.0-4.3 2368/3.0=74, 2261/888=71...(19) QD2 LEU 89 - H LEU 362 far 0 63 0 - 8.0-10.5 QD1 LEU 87 - H LEU 362 far 0 68 0 - 10.0-10.1 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 1.9-2.0 2.1/884=82, 2.1/889=66...(26) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 62 + H LEU 62 OK 98 98 100 100 3.5-4.1 2.1/884=85, 2.1/888=72...(19) Violated in 15 structures by 0.19 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.99: HB2 PRO 58 + H ALA 61 OK 89 97 100 92 5.1-5.5 2.3/872=62, 4.3/162=41...(6) HG2 GLU 60 + H ALA 61 OK 71 73 100 97 3.6-4.7 3.0/2252=48, 3.0/2249=45...(7) HG3 GLU 60 + H ALA 61 OK 60 63 100 95 3.6-4.7 1765/894=50, 3.0/2252=48...(6) HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 2 out of 5 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 96 100 100 96 3.7-4.0 2249=53, 1.8/2252=48...(8) QB GLN 59 + H ALA 61 OK 81 95 90 95 4.5-5.0 2212/172=46, 881/177=42...(9) HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.9-7.4 HB2 PRO 112 - H ALA 361 far 0 71 0 - 8.1-8.8 QB GLU 67 - H ALA 61 far 0 100 0 - 9.4-9.7 Violated in 20 structures by 0.29 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 61 + H ALA 61 OK 99 100 100 99 2.1-2.2 3.1=87, 882/177=42...(11) HG LEU 96 - H ALA 361 far 0 76 0 - 8.8-9.2 HB3 PRO 112 - H ALA 361 far 0 97 0 - 9.3-10.0 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 - 9.1-9.4 Violated in 20 structures by 3.77 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 2.9-3.2 1600/892=64, 1776/172=42...(10) HB3 LEU 62 - H ALA 61 far 0 87 0 - 6.0-6.3 HG3 GLN 91 - H ALA 361 far 0 89 0 - 9.6-10.2 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 3.7-3.8 907/180=86, 2326/3.0=80...(9) Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 113 - H ALA 363 far 0 92 0 - 6.7-7.8 HG3 GLN 59 - H ALA 63 far 0 100 0 - 6.8-8.1 Violated in 20 structures by 2.17 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.91: QB GLN 59 + H ALA 63 OK 91 99 100 92 5.2-5.4 881/176=58, 2.5/2216=51...(5) HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.8-6.0 HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.1-6.3 QB GLU 67 - H ALA 63 far 0 100 0 - 6.3-6.6 HB2 PRO 112 - H ALA 363 far 0 85 0 - 7.2-7.6 QB GLU 85 - H ALA 363 far 0 99 0 - 8.5-9.4 Violated in 20 structures by 1.25 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 2.6-2.7 1.8/901=68, 1878=57...(7) QB LEU 84 - H ALA 363 far 0 100 0 - 9.9-10.2 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 2.0-2.1 3.0=77, 911/180=34...(7) QG ARG 66 - H ALA 63 poor 11 60 63 29 4.1-4.4 ~2421=10, ~2422=7...(5) 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 3.2-3.3 1.8/899=76, 885/176=56...(8) HB3 LEU 65 - H ALA 63 far 0 68 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.1-4.1 3.2/899=78, 3.2/901=76...(13) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.6-4.8 8311=98, 3.2/899=77...(10) Violated in 20 structures by 0.27 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.86: * QD1 LEU 65 + H ALA 63 OK 86 90 98 97 5.4-5.5 2368/3.6=69, 2361/904=59...(7) QD2 LEU 89 - H ALA 363 far 0 100 0 - 9.6-11.8 Violated in 20 structures by 0.48 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 1.8-1.9 1.8/908=70, 3.0/909=58...(18) Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 64 + H GLN 64 OK 100 100 100 100 3.4-3.5 2351=92, 1.8/907=74...(15) HG2 GLU 113 - H GLN 364 far 0 96 0 - 9.0-10.3 HG3 GLN 59 - H GLN 64 far 0 63 0 - 9.3-10.5 HG2 GLN 59 - H GLN 64 far 0 71 0 - 9.8-10.1 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 2.8-2.9 1.8/910=69, 2343=68...(14) HG3 GLU 85 - H GLN 364 far 0 65 0 - 8.9-10.4 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 = 0.99: * HB3 GLN 64 + H GLN 64 OK 99 100 100 100 3.6-3.6 1.8/909=71, 4.0=53...(17) QB GLU 67 - H GLN 64 far 0 92 0 - 4.9-5.2 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.2-6.3 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.7-7.1 QB GLN 59 - H GLN 64 far 0 65 0 - 7.3-7.5 QG GLU 53 - H GLN 64 far 0 90 0 - 7.6-7.9 QB GLU 85 - H GLN 364 far 0 93 0 - 9.3-10.2 Violated in 20 structures by 0.37 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.96: * QB ALA 63 + H GLN 64 OK 96 99 100 97 2.8-2.9 3.7=59, 3.0/180=47...(13) 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 2.5-2.6 3.4=98, 907/188=30...(10) Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: * HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.4-2.6 3.4=100 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 = 0.93: * HG3 GLU 60 + HE21 GLN 64 OK 93 93 100 99 1.9-3.2 923/1.7=66, 1.8/2242=61...(10) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.2-7.8 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.7-10.5 Violated in 0 structures by 0.00 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 4.3-4.4 2335/3.4=75, 3.0/912=72...(15) * HB2 GLU 60 + HE21 GLN 64 OK 96 97 100 100 4.5-5.1 1.8/916=70, 3.0/914=67...(10) QG GLU 53 - HE21 GLN 64 far 0 90 0 - 6.1-6.6 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 7.1-7.4 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 7.3-7.7 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 9.1-9.1 Violated in 4 structures by 0.01 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 4.2-4.7 3.0/914=73, 3.0/2242=65...(9) Violated in 17 structures by 0.22 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 3.6-4.0 926/1.7=78, 911/188=66...(9) 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 - 8.5-9.0 Violated in 20 structures by 3.72 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 4.0-4.3 1770/1.7=81, 1772=76...(9) Violated in 0 structures by 0.00 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.70: QD1 LEU 68 + HE21 GLN 64 OK 70 73 100 95 6.2-6.4 929/1.7=75, 2497/3.4=50...(5) Violated in 20 structures by 1.23 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 3.6-3.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.97: * HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.6-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.80: * HG3 GLU 60 + HE22 GLN 64 OK 80 81 100 99 3.2-4.2 914/1.7=79, ~2242=48...(9) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 6.7-7.2 Violated in 2 structures by 0.04 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 4.6-4.7 4.6=84, 2335/3.4=82...(14) HB2 GLU 60 + HE22 GLN 64 OK 70 97 73 100 5.4-6.0 1.8/925=75, 3.0/923=71...(9) QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.5-6.7 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 7.5-8.0 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 8.0-8.5 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 9.2-9.3 Violated in 20 structures by 0.11 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.23: HB3 GLU 60 + HE22 GLN 64 OK 23 76 30 100 5.6-6.0 3.0/923=73, ~914=52...(8) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.8-8.2 Violated in 20 structures by 1.48 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 63 + HE22 GLN 64 OK 99 100 100 99 3.5-3.9 917/1.7=81, 2326/3.4=67...(8) Violated in 0 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE22 GLN 64 far 0 95 0 - 9.6-10.0 Violated in 20 structures by 4.79 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 5.3-5.7 1770=99, 1772/1.7=94...(7) Violated in 20 structures by 1.06 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 68 + HE22 GLN 64 OK 83 89 95 98 6.5-6.8 920/1.7=84, 2497/3.4=64...(5) Violated in 20 structures by 1.33 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.3-2.3 2384=64, 1.8/933=64...(17) QB ARG 70 - H LEU 65 far 0 68 0 - 7.7-7.8 QB ARG 46 - H LEU 65 far 0 63 0 - 8.7-9.2 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 2.7-2.9 1.8/2348=73, 2344=67...(6) HB VAL 88 - H LEU 365 far 0 57 0 - 7.0-7.3 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 4.0-4.1 2348=100, 1.8/931=73...(10) HB2 LEU 68 + H LEU 65 OK 45 85 100 53 4.5-4.6 ~2485=20, ~2378=20...(5) QB GLU 67 - H LEU 65 far 8 78 10 - 5.0-5.2 QB GLU 85 - H LEU 365 far 0 81 0 - 8.1-8.9 QG GLU 53 - H LEU 65 far 0 98 0 - 8.2-8.5 HB2 GLU 60 - H LEU 65 far 0 87 0 - 8.7-9.2 QB GLN 71 - H LEU 65 far 0 100 0 - 10.0-10.3 Violated in 20 structures by 0.14 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.5-3.6 1.8/930=81, 2382=80...(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 1 assignment used, quality = 0.99: QB ALA 63 + H LEU 65 OK 99 100 100 99 4.5-4.6 3.0/202=54, 911/4.6=49...(12) Violated in 20 structures by 0.50 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 65 + H LEU 65 OK 100 100 100 100 2.6-2.8 2.1/936=59, 2.1/937=56...(20) QD2 LEU 68 - H LEU 65 far 0 99 0 - 6.2-6.3 QD2 LEU 87 - H LEU 365 far 0 73 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 65 + H LEU 65 OK 100 100 100 100 3.5-3.6 2400=80, 2.1/935=76...(17) QD1 LEU 87 - H LEU 365 far 0 85 0 - 7.5-7.6 QD1 LEU 84 - H LEU 365 far 0 85 0 - 8.9-10.6 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.2-11.2 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 2.0-3.8 2408=80, 2.1/935=80...(17) Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.5-5.2 2315=94, 2261/936=77...(13) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.8-9.0 Violated in 1 structures by 0.00 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 3.6-3.7 2340=82, 1.8/2352=82...(11) Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.87: * HD2 ARG 66 + H ARG 66 OK 87 87 100 100 4.3-4.5 2.5/942=75, 3.3/941=74...(10) HB3 PHE 92 - H ARG 366 far 0 83 0 - 8.0-8.2 Violated in 20 structures by 0.35 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 2.4-2.5 3.4=66, 2.1/942=45...(14) QB ALA 61 - H ARG 66 far 0 76 0 - 6.0-6.5 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 2.0-2.3 2.1/941=83, 2443=55...(16) QB ALA 95 - H ARG 366 far 0 60 0 - 8.6-8.9 QB ALA 43 - H ARG 66 far 0 68 0 - 8.8-9.4 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 = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 3.2-3.2 4.7=59, 3.2/946=52...(16) 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 3.1-3.4 3162=80, 8234/3.0=73...(13) Violated in 0 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 88 + H ARG 366 OK 98 98 100 100 3.3-3.4 2767=86, 2.1/944=71...(16) Violated in 0 structures by 0.00 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 4.2-4.3 3.2/943=63, 2.1/947=61...(17) QD1 LEU 87 - H ARG 366 far 0 85 0 - 6.2-6.3 QD1 LEU 84 - H ARG 366 far 0 85 0 - 6.8-8.5 QD2 LEU 89 - H ARG 366 far 0 81 0 - 8.8-10.4 Violated in 20 structures by 0.10 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 3.9-4.6 2.1/946=85, 793/3.6=77...(14) Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.93: * QD2 LEU 62 + H ARG 66 OK 93 93 100 100 5.0-6.0 8196/2767=78...(12) QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.1-7.6 Violated in 20 structures by 0.25 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 2.6-4.9 3.3/952=83, 1.8/2434=59...(14) HA CYS 69 - H GLU 67 far 0 97 0 - 6.9-7.0 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.2-9.4 Violated in 4 structures by 0.03 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 2.9-3.4 2.5/951=78, 2472=74...(11) HG2 GLU 85 - H GLU 367 far 0 92 0 - 6.6-7.5 HG3 GLU 60 - H GLU 67 far 0 81 0 - 8.9-10.9 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 2.1-2.2 2479=76, 2.5/950=39...(13) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.6-5.6 QB GLU 85 - H GLU 367 far 0 100 0 - 7.5-8.4 QB GLN 71 - H GLU 67 far 0 87 0 - 7.7-7.8 HB2 PRO 112 - H GLU 367 far 0 71 0 - 9.5-9.8 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 2 assignments used, quality = 0.95: QB ARG 66 + H GLU 67 OK 95 98 100 96 3.3-3.4 2437=59, 941/210=51...(14) QB ALA 61 - H GLU 67 far 0 76 0 - 7.5-7.9 Violated in 20 structures by 0.11 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.96: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.9-2.2 2.1/952=88, 4.8=62...(16) QB ALA 63 + H GLU 67 OK 52 65 100 80 4.9-5.0 2.1/214=40, 4.8/214=21...(8) QG ARG 74 - H GLU 67 far 0 97 0 - 9.4-10.0 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 5.2-5.3 943/210=75, 3.2/957=49...(11) Violated in 20 structures by 0.35 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 = 0.54: QD2 LEU 68 + H GLU 67 OK 54 92 60 98 6.0-6.1 2534/217=64, 2457/950=50...(9) HG LEU 65 - H GLU 67 far 0 99 0 - 6.2-6.2 QD2 LEU 87 - H GLU 367 far 0 89 0 - 8.9-9.1 Violated in 20 structures by 1.50 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 65 + H GLU 67 OK 99 100 100 100 5.8-6.3 946/210=79, 3.2/954=71...(12) QD1 LEU 84 + H GLU 367 OK 21 85 35 69 6.3-8.4 990/195=51, 2431/3.6=19...(4) QD1 LEU 87 - H GLU 367 far 0 85 0 - 7.2-7.3 Violated in 20 structures by 0.75 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 2.6-2.7 4.4=44, 2515/971=34...(13) H GLU 60 - H ALA 416 far 0 62 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 2 out of 4 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 5.2-5.2 2.9/533=75, 2.1/1693=74...(7) HA LEU 118 - H ALA 116 far 0 48 0 - 7.2-7.3 HA2 GLY 57 - H ALA 416 far 0 70 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 5 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 4.0-4.3 3874=96, 3.6/565=53...(8) HA ALA 63 - H LEU 68 far 0 78 0 - 6.3-6.4 HD2 PRO 58 - H ALA 416 far 0 65 0 - 8.0-8.2 HA GLU 85 - H LEU 368 far 0 99 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.98: * H GLU 67 + H LEU 68 OK 98 100 100 98 2.4-2.4 217=85, 951/4.0=47...(11) QE PHE 47 - H LEU 68 far 0 73 0 - 5.1-5.4 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 2.5-3.4 162/3.0=82, 1688/982=81...(21) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 4.4-4.8 145/1691=82, 2.2/964=70...(16) HE22 GLN 59 + H ALA 416 OK 98 99 100 100 4.0-5.1 856/3.0=79, ~850=57...(13) H PHE 50 - H LEU 68 far 0 40 0 - 8.5-9.0 H LEU 96 - H ALA 116 far 0 95 0 - 9.6-9.8 QD PHE 92 - H LEU 368 far 0 71 0 - 9.7-10.1 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...(12) * HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.8 2.9=100 HA LEU 65 + H LEU 68 OK 21 53 100 39 3.3-3.4 2485/4.8=26, 166/4.8=10 HA GLN 59 - H ALA 416 far 0 87 0 - 6.0-6.3 HA LEU 89 - H ALA 116 far 0 100 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.90: HA CYS 69 + H LEU 68 OK 75 78 100 96 5.2-5.3 3.0/959=94, 184/2446=15...(4) HD2 ARG 66 + H LEU 68 OK 61 100 80 76 4.7-7.3 949/963=61, 1290/2446=34 HB2 PHE 92 - H ALA 116 far 0 69 0 - 7.1-7.3 HB2 PHE 92 - H LEU 368 far 0 99 0 - 9.3-9.6 Violated in 4 structures by 0.02 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 68 + H LEU 68 OK 100 100 100 100 4.1-4.2 2534=66, 2.1/971=63...(14) QG2 VAL 119 + H ALA 116 OK 54 65 95 88 3.8-4.5 1759/2.9=31, ~3960=29...(14) HG LEU 65 - H LEU 68 far 0 99 0 - 5.8-5.9 QD2 LEU 87 - H LEU 368 far 0 60 0 - 8.4-8.7 HG LEU 65 - H ALA 416 far 0 70 0 - 9.4-10.9 Violated in 9 structures by 0.14 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 3.4-3.5 2514=62, 195/2.9=58...(13) Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 5 assignments used, quality = 0.96: * HB3 LEU 68 + H LEU 68 OK 89 90 100 99 3.5-3.5 3.8=75, 3.2/971=47...(11) QB ALA 117 + H ALA 116 OK 67 68 100 99 4.2-4.3 1693=75, 1695/533=65...(12) QB ALA 63 - H LEU 68 far 0 87 0 - 6.3-6.4 HG3 ARG 70 - H LEU 68 far 0 100 0 - 7.0-7.2 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.4-9.7 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 60 73 100 82 3.1-3.4 4.0=46, 3.3/963=39...(5) QB GLU 114 + H ALA 116 OK 50 59 100 84 4.3-4.5 2.5/3874=45, 3859/565=35...(7) HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.0-5.2 HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.6-5.9 HG2 PRO 109 - H ALA 116 far 0 69 0 - 6.4-6.6 HB2 LEU 118 - H ALA 116 far 0 48 0 - 7.1-7.2 QB GLN 59 - H ALA 416 far 0 65 0 - 7.1-7.3 QB GLU 85 - H LEU 368 far 0 71 0 - 8.8-9.7 QB GLU 85 - H ALA 116 far 0 44 0 - 9.1-9.8 Violated in 18 structures by 0.15 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 2 out of 9 assignments used, quality = 0.54: * HG LEU 118 + H ALA 116 OK 39 64 100 61 4.3-4.5 3913/565=21, 1293/533=21...(6) HB3 GLU 113 + H ALA 116 OK 24 36 78 87 5.2-5.4 4.1/544=32, 3.0/3824=31...(8) HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.3-5.4 HB VAL 104 - H ALA 116 far 0 56 0 - 6.6-7.0 QB ARG 46 - H LEU 68 far 0 76 0 - 6.7-7.3 HB2 LEU 93 - H ALA 116 far 0 58 0 - 8.0-8.8 HG LEU 122 - H ALA 116 far 0 64 0 - 9.4-10.4 QB ARG 123 - H ALA 116 far 0 42 0 - 9.6-10.9 HB2 LEU 65 - H ALA 416 far 0 72 0 - 9.9-10.2 Violated in 20 structures by 0.42 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 7 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...(15) HA ARG 66 + H LEU 68 OK 30 44 100 68 4.2-4.7 3.5/217=38, 2446=33...(5) HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.1-7.2 HD3 PRO 58 - H ALA 416 far 0 97 0 - 7.9-8.2 HA VAL 104 - H ALA 116 far 0 63 0 - 8.0-8.4 HA ARG 48 - H LEU 68 far 0 68 0 - 9.2-9.7 HA2 GLY 110 - H ALA 116 far 0 99 0 - 9.6-9.8 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 = 0.89: QB GLU 114 + H ALA 116 OK 81 90 100 90 4.3-4.5 2.5/3874=53, 3859/565=41...(7) * QB GLU 67 + H LEU 68 OK 38 46 100 84 3.1-3.4 4.0=57, 3.3/217=31...(5) HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.0-5.2 HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.6-5.9 HG2 PRO 109 - H ALA 116 far 0 99 0 - 6.4-6.6 HB2 LEU 118 - H ALA 116 far 0 76 0 - 7.1-7.2 QB GLN 59 - H ALA 416 far 0 96 0 - 7.1-7.3 QB GLU 85 - H LEU 368 far 0 44 0 - 8.8-9.7 QB GLU 85 - H ALA 116 far 0 71 0 - 9.1-9.8 Violated in 0 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 4.2-4.5 8208/3.0=87, 2.1/978=82...(18) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.7-7.2 QD2 LEU 62 - H LEU 68 far 0 71 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 416 OK 96 96 100 100 4.6-5.1 1619/3.0=85, 2.1/977=67...(16) QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.3-8.2 Violated in 20 structures by 0.31 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.69: QD2 LEU 89 + H ALA 116 OK 69 90 78 98 4.8-6.9 1680/982=81, 1287/565=70...(6) ! QD1 LEU 65 - H LEU 68 far 2 72 3 - 4.9-6.4 QD1 LEU 84 - H LEU 368 far 0 62 0 - 6.7-8.8 QD1 LEU 87 - H LEU 368 far 0 62 0 - 6.7-7.0 QD1 LEU 65 - H ALA 416 far 0 100 0 - 7.4-7.6 Violated in 20 structures by 1.19 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 5 assignments used, quality = 0.97: QG2 VAL 119 + H ALA 116 OK 90 100 95 95 3.8-4.5 1759/2.9=38, ~3960=35...(14) * QD2 LEU 68 + H LEU 68 OK 66 66 100 100 4.1-4.2 196/2.9=68, 2534=66...(15) HG LEU 65 - H LEU 68 far 0 72 0 - 5.8-5.9 QD2 LEU 87 - H LEU 368 far 0 51 0 - 8.4-8.7 HG LEU 65 - H ALA 416 far 0 100 0 - 9.4-10.9 Violated in 2 structures by 0.02 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 2.2-2.2 3.0=97, 1294/533=42...(17) HG3 GLN 91 - H LEU 368 far 0 38 0 - 8.2-8.9 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.8-9.2 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 2 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.7-2.9 1691=88, 3.1/565=50...(17) HG LEU 62 - H ALA 416 far 0 99 0 - 5.0-5.2 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 4.2-4.3 1693=92, 1695/533=73...(13) * HB3 LEU 68 + H LEU 68 OK 68 68 100 99 3.5-3.5 3.8=90, 3.2/2514=36...(11) QB ALA 63 - H LEU 68 far 0 44 0 - 6.3-6.4 HG3 ARG 70 - H LEU 68 far 0 71 0 - 7.0-7.2 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.93: * HB2 CYS 69 + H CYS 69 OK 93 96 100 98 3.6-3.6 1.8/986=73, 2552=70...(7) HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.9-8.2 HD3 ARG 44 - H CYS 69 far 0 85 0 - 9.7-10.1 Violated in 20 structures by 0.05 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 98 2.5-2.6 1.8/984=72, 2545=71...(8) 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 2.6-2.8 4.6=55, 1.8/2526=54...(9) QB GLU 67 - H CYS 69 poor 17 97 23 77 5.1-5.4 4.0/959=47, 2.5/2246=27...(4) QB GLN 71 - H CYS 69 far 0 99 0 - 5.6-5.7 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.3-7.4 QB GLU 85 - H CYS 369 far 0 97 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.68: * HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.5 3.6=100 HD3 ARG 70 - H ARG 70 far 0 78 0 - 5.5-5.5 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.87: * QB ARG 70 + H ARG 70 OK 87 89 100 99 2.2-2.2 3.4=79, 2.5/2607=35...(14) QG PRO 75 - H ARG 70 far 0 98 0 - 6.4-7.0 HB2 GLU 81 - H ARG 370 far 0 87 0 - 8.3-9.6 QB GLU 76 - H ARG 70 far 0 100 0 - 9.4-9.7 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 = 0.35: QD1 LEU 84 + H ARG 370 OK 35 100 35 100 3.8-6.1 2996/3.0=74, 2573/3.4=55...(13) QD1 LEU 87 - H ARG 370 far 15 100 15 - 5.5-5.7 QD1 LEU 65 - H ARG 70 far 0 95 0 - 6.9-8.2 Violated in 19 structures by 1.25 A. Peak 991 from n15no.peaks (0.96, 7.96, 118.73 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 68 + H ARG 70 OK 95 99 100 96 5.7-5.9 2535/194=68, 278/4.6=45...(6) !?HB3 LEU 73 - H ARG 70 far 0 100 0 - 6.9-7.2 HG LEU 65 - H ARG 70 far 0 90 0 - 8.7-8.7 Violated in 20 structures by 1.18 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + H ARG 370 OK 97 100 100 97 4.9-5.0 8232/4.5=58, 2561/4.5=51...(7) Violated in 20 structures by 0.34 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: HB3 TRP 72 + H ARG 74 OK 99 100 100 99 4.7-4.7 1.8/2647=71, 2641/289=69...(7) HD3 ARG 78 - H ARG 74 far 7 100 8 - 6.3-8.1 Violated in 0 structures by 0.00 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 88 98 100 90 4.3-4.8 2653/3.0=42, 1270/4.1=42...(7) HD3 PRO 75 + H ARG 74 OK 66 68 100 96 2.8-3.0 1.8/2706=55, 2704=42...(14) HD2 ARG 70 - H ARG 74 far 0 73 0 - 5.5-5.6 HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 96 98 100 98 4.7-4.8 2.2/2704=68, 2.2/2706=68...(7) QB ARG 70 + H ARG 74 OK 88 89 100 99 4.7-4.8 2.5/314=68, 2.5/3659=54...(9) QB GLU 76 - H ARG 74 far 0 100 0 - 6.6-6.9 QB GLN 82 - H ARG 74 far 0 100 0 - 7.7-8.0 HB2 GLU 81 - H ARG 374 far 0 87 0 - 9.4-10.7 Violated in 20 structures by 0.22 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.87: HG2 ARG 70 + H ARG 74 OK 67 71 100 95 3.8-3.9 3659=48, 1.8/2604=38...(9) HB3 ARG 74 + H ARG 74 OK 59 63 100 94 3.9-4.0 4.1=68, 3.3/994=30...(8) QB LEU 84 - H ARG 374 far 0 93 0 - 5.3-6.3 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.3-6.8 QE MET 83 - H ARG 74 far 0 100 0 - 6.0-6.3 HB2 LEU 86 - H ARG 74 far 0 100 0 - 7.5-7.8 QD LYS 80 - H ARG 374 far 0 63 0 - 8.7-10.0 QE MET 83 - H ARG 374 far 0 100 0 - 9.4-10.3 QD LYS 80 - H ARG 74 far 0 63 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.23: ?HB3 LEU 73 + H ARG 74 OK 23 56 100 40 3.7-3.8 2682/2706=16...(3) HG3 ARG 70 - H ARG 74 far 0 90 0 - 5.5-5.6 HB3 ARG 78 - H ARG 74 far 0 90 0 - 6.7-6.8 HB3 LEU 68 - H ARG 74 far 0 60 0 - 9.1-9.3 Violated in 20 structures by 0.48 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 2.5-2.8 1.8/997=96, 4.6=79...(9) ?HB3 LEU 73 + H ARG 74 OK 83 91 100 91 3.7-3.8 752/290=39, 235/3.5=37...(7) 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 3.7-3.8 753/290=90, 1899/3.5=81...(9) QD2 LEU 68 - H ARG 74 far 0 99 0 - 8.8-9.2 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 4.8-5.0 4.9=93, 3.2/997=88...(9) QD2 LEU 73 - H ARG 374 far 0 100 0 - 9.2-10.1 Violated in 15 structures by 0.08 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 3.8-4.3 4.9=88, 3.2/997=86...(9) ?HB3 LEU 73 + H ARG 74 OK 20 39 100 52 3.7-3.8 237/3.5=16, 755/290=15...(7) HB3 ARG 44 - H ARG 74 far 0 81 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 89 97 100 92 3.7-3.8 2683/2706=33...(9) HG LEU 73 + H ARG 74 OK 73 73 100 99 4.2-4.8 3.0/997=75, 2.1/1001=56...(9) QD1 LEU 84 + H ARG 374 OK 61 63 100 98 3.4-5.3 2996/2610=38...(12) QD1 LEU 87 - H ARG 374 far 0 63 0 - 7.0-7.2 QD1 LEU 84 - H ARG 74 far 0 63 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.93: QG2 VAL 77 + H ARG 74 OK 91 100 100 91 5.0-5.3 1739=75, 1741/292=42...(4) ?HB3 LEU 73 + H ARG 74 OK 21 100 100 21 3.7-3.8 2681/2704=21 QD2 LEU 86 - H ARG 74 far 0 100 0 - 6.0-6.8 QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: * HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.0-2.4 1.8/1011=78, 2737=69...(10) Violated in 0 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: QG1 VAL 77 + H GLU 76 OK 99 100 100 100 4.1-4.6 2.1/1741=66, 3.9/294=59...(9) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.5-3.8 1741=82, 1737/294=68...(12) QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + H GLU 376 OK 97 99 100 98 4.8-5.6 3007/3.6=77...(5) ?HB3 LEU 73 + H GLU 76 OK 41 96 48 90 6.5-6.7 2683/310=41, 2695/3.6=41...(5) QD1 LEU 84 - H GLU 76 far 0 99 0 - 9.8-12.0 Violated in 8 structures by 0.06 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.23: HB3 LYS 80 + H GLU 376 OK 23 96 90 27 5.0-6.7 2849/1008=27 HG3 ARG 70 - H GLU 76 far 15 87 18 - 6.0-6.6 HB3 ARG 78 - H GLU 76 far 0 87 0 - 6.3-6.6 Violated in 20 structures by 1.08 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.94: * QB GLU 76 + H GLU 76 OK 84 85 100 99 2.5-2.7 3.4=88, 2.5/1011=43...(12) QG PRO 75 + H GLU 76 OK 63 76 100 83 2.9-3.0 2.2/310=39, 4.7=34...(8) QB GLN 82 - H GLU 76 far 0 97 0 - 7.7-8.3 HB2 GLU 81 - H GLU 376 far 0 100 0 - 9.1-10.0 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 2.8-3.8 1.8/1005=74, 2743/3.0=72...(9) Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 5 assignments used, quality = 0.93: HB3 ARG 74 + H GLU 76 OK 86 100 100 86 3.5-3.6 2672/296=45, 4.1/292=34...(5) QE MET 83 + H GLU 76 OK 50 76 100 66 4.4-4.6 1643/3.6=41, 1647/296=32 HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.5-6.6 HG LEU 84 - H GLU 376 far 0 78 0 - 6.5-7.6 QE MET 83 - H GLU 376 far 0 76 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H GLU 376 far 0 100 0 - 6.2-8.0 Violated in 20 structures by 2.90 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.55: HG2 GLU 76 + H VAL 77 OK 55 57 100 97 2.2-3.3 1.8/2755=63, 4.9/294=47...(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 3 assignments used, quality = 0.97: * HB VAL 77 + H VAL 77 OK 97 98 100 99 3.7-3.8 2.1/1737=75, 2774=72...(9) HB2 MET 83 - H VAL 77 far 0 83 0 - 9.1-9.6 HB2 MET 83 - H VAL 377 far 0 83 0 - 9.8-10.6 Violated in 20 structures by 0.28 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 99 100 100 99 3.6-3.6 4.0=77, 3.4/294=57...(7) QG PRO 75 + H VAL 77 OK 74 98 100 76 5.0-5.1 4.7/294=37, 2.2/304=37...(4) QB GLN 82 - H VAL 77 far 0 100 0 - 6.7-7.4 QB ARG 70 - H VAL 77 far 0 89 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.87: HG2 ARG 78 + H VAL 77 OK 77 83 100 93 4.1-5.0 1730/1737=65...(6) QE MET 83 + H VAL 77 OK 43 71 100 61 4.5-4.8 1645/1019=36...(4) QD LYS 80 - H VAL 377 far 0 99 0 - 6.6-7.7 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.9-7.2 QD LYS 80 - H VAL 77 far 0 99 0 - 7.9-9.2 QE MET 83 - H VAL 377 far 0 71 0 - 9.1-10.1 QB LEU 84 - H VAL 377 far 0 99 0 - 9.3-9.8 Violated in 20 structures by 0.43 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 78 + H VAL 77 OK 97 100 100 97 5.3-5.5 1026/295=69...(5) HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.1-8.6 Violated in 20 structures by 1.38 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 4.9-5.3 1.8/1021=75, 4.0/1026=68...(12) HE2 LYS 80 - H ARG 78 far 5 93 5 - 6.1-7.3 HE2 LYS 80 - H ARG 378 far 0 93 0 - 9.3-10.2 Violated in 20 structures by 0.54 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + H ARG 78 OK 100 100 100 100 4.3-5.1 1.8/1020=83, 4.0/1026=71...(11) Violated in 12 structures by 0.11 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.82: HG2 MET 83 + H ARG 78 OK 82 100 85 97 5.7-6.3 3.4/1647=67, 2946/4.1=57...(6) Violated in 20 structures by 1.34 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.92: * HG2 GLU 76 + H ARG 78 OK 92 100 100 92 4.0-4.9 2744/300=56, 2737/296=53...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.2-10.1 Violated in 5 structures by 0.04 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 99 3.8-3.9 2759=84, 2.1/1738=68...(7) Violated in 20 structures by 0.21 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 9 assignments used, quality = 0.94: * HG2 ARG 78 + H ARG 78 OK 82 83 100 99 2.7-3.4 3.0/1026=47...(13) QE MET 83 + H ARG 78 OK 65 71 100 92 3.7-4.0 1647=46, 1645/1026=34...(12) QD LYS 80 - H ARG 378 far 0 99 0 - 6.7-7.7 QD LYS 80 - H ARG 78 far 0 99 0 - 7.3-8.6 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.7-8.1 QE MET 83 - H ARG 378 far 0 71 0 - 8.9-9.7 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.0-9.3 QB LEU 84 - H ARG 378 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: * HB3 ARG 78 + H ARG 78 OK 99 100 100 99 3.5-3.6 4.1=63, 1645/1647=46...(13) HB3 LYS 80 - H ARG 378 far 0 68 0 - 7.3-8.7 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.1-9.6 HB3 LYS 80 - H ARG 78 far 0 68 0 - 9.6-9.9 Violated in 20 structures by 0.08 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 2.0-2.3 1738=84, 1737/295=57...(16) QG1 VAL 77 + H ARG 78 OK 94 96 100 99 3.9-4.1 2.1/1738=59, 2.1/1024=57...(10) QD2 LEU 86 - H ARG 78 far 0 100 0 - 6.9-7.6 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 2.0-2.1 1737=87, 2.1/1016=49...(17) * QG1 VAL 77 + H VAL 77 OK 94 96 100 98 2.8-3.1 2.1/1737=58, 2.1/1016=49...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 3.7-5.3 1.8/1030=81, 4.0/1035=67...(13) HE2 LYS 80 - H SER 79 far 5 93 5 - 6.0-6.9 HE2 LYS 80 - H SER 379 far 0 93 0 - 9.1-10.0 Violated in 15 structures by 0.29 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 2.7-3.9 1.8/1029=77, 4.0/1035=65...(11) QB PRO 40 - H SER 79 far 0 73 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.56: QG GLN 82 + H SER 79 OK 56 63 100 89 1.9-3.4 3.5/2933=49, 1056/322=45...(5) Violated in 0 structures by 0.00 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 - H SER 79 far 0 57 0 - 8.5-9.4 Violated in 20 structures by 5.38 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.6-6.9 Violated in 20 structures by 3.22 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 99 99 100 99 3.9-4.8 3.0/1035=56, 2830=51...(10) QE MET 83 + H SER 79 OK 93 97 100 96 3.4-3.9 1645/1035=44...(12) QD LYS 80 - H SER 79 far 0 81 0 - 6.5-7.5 QD LYS 80 - H SER 379 far 0 81 0 - 7.5-8.2 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.8-8.5 QB LEU 84 - H SER 79 far 0 99 0 - 8.0-8.8 QE MET 83 - H SER 379 far 0 97 0 - 8.7-9.4 Violated in 7 structures by 0.03 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 2.3-2.9 3.0/328=60, 4.7=46...(12) HB3 LYS 80 - H SER 79 far 0 96 0 - 7.4-7.6 HB3 LYS 80 - H SER 379 far 0 96 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 95 96 100 99 5.3-5.6 1729/1035=76, 2766=67...(7) QD2 LEU 86 + H SER 79 OK 21 99 33 64 6.2-6.6 2808/1029=26...(4) QG1 VAL 77 - H SER 79 far 0 100 0 - 7.1-7.3 Violated in 20 structures by 0.29 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 1.9-2.4 2895=64, 2864/4.1=60...(17) HE3 LYS 80 - H LYS 380 far 0 99 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + H LYS 80 OK 100 100 100 100 3.5-4.1 1.8/1037=75, 2877/3.6=60...(18) HE2 LYS 80 + H LYS 380 OK 58 100 60 97 5.3-6.5 285/3.0=31, 2893=30...(15) HD2 ARG 78 - H LYS 80 far 0 87 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 3 out of 9 assignments used, quality = 1.00: * QD LYS 80 + H LYS 80 OK 93 93 100 100 2.4-3.7 289/4.1=58, 2.5/1041=58...(14) QD LYS 80 + H LYS 380 OK 84 93 100 90 5.1-5.6 284/3.0=31, 2897=23...(11) QE MET 83 + H LYS 80 OK 83 87 100 96 2.7-3.5 1639/3.0=47, 1649/334=38...(12) QE MET 83 - H LYS 380 far 2 87 3 - 5.7-6.6 QB LEU 84 - H LYS 80 far 0 100 0 - 7.4-7.9 HG2 ARG 78 - H LYS 80 far 0 95 0 - 8.1-8.7 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.8-10.3 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 3.3-3.9 730/3.0=82, 5.3=73...(13) HG3 LYS 80 - H LYS 380 far 10 100 10 - 5.5-8.3 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.96: * HB3 LYS 80 + H LYS 80 OK 96 96 100 100 3.3-3.6 4.1=100 HB3 ARG 78 - H LYS 80 poor 18 87 33 65 5.8-6.1 1035/4.7=53...(3) HB3 LYS 80 - H LYS 380 far 0 96 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-2.7 4.1=100 HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.1-9.8 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 5.9-6.3 2.5/2896=75, 5.0/1049=67...(10) HE2 LYS 80 - H GLU 381 far 0 81 0 - 7.0-8.0 HD2 ARG 78 - H GLU 81 far 0 100 0 - 7.9-9.5 HD3 ARG 66 - H GLU 381 far 0 78 0 - 8.6-11.3 HD2 ARG 66 - H GLU 381 far 0 60 0 - 9.2-11.0 Violated in 20 structures by 1.01 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + H GLU 81 OK 100 100 100 100 3.9-5.3 2861/3.6=60...(8) QD1 LEU 84 - H GLU 381 far 0 100 0 - 8.7-11.0 QD1 LEU 87 - H GLU 81 far 0 100 0 - 9.6-9.8 Violated in 6 structures by 0.13 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 4.6-4.9 3.0/1049=84, 3.0/1048=73...(7) HG3 LYS 80 - H GLU 381 far 0 99 0 - 7.4-10.6 Violated in 20 structures by 0.36 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 2.7-3.8 1.8/1049=89, 4.5=57...(9) HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.5-6.9 HG3 ARG 70 - H GLU 381 far 0 87 0 - 7.9-8.6 HB3 LYS 80 - H GLU 381 far 0 96 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 100 91 2.3-2.9 1.8/1048=51, 4.5=33...(7) Violated in 0 structures by 0.00 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 2 out of 6 assignments used, quality = 0.94: * HB2 GLU 81 + H GLU 81 OK 83 87 100 96 3.6-3.6 1.8/2920=48, 3.9=48...(10) QB GLN 82 + H GLU 81 OK 63 100 100 63 4.2-4.5 3.5/335=37, 4.0/350=22...(4) QG PRO 75 - H GLU 381 lone 0 98 28 0 4.3-5.1 QB GLU 76 - H GLU 381 far 0 100 0 - 7.4-8.6 QB ARG 70 - H GLU 381 far 0 89 0 - 8.2-8.7 QG PRO 75 - H GLU 81 far 0 98 0 - 9.7-10.3 Violated in 20 structures by 0.33 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.82: * HG3 GLU 81 + H GLU 81 OK 82 83 100 100 2.6-3.4 1.8/1052=71, 3.0/2921=52...(9) HB2 MET 83 - H GLU 81 far 0 83 0 - 5.1-5.9 HB2 MET 83 - H GLU 381 far 0 83 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLU 81 + H GLU 81 OK 99 99 100 100 2.0-2.2 1.8/1051=75, 2912=69...(12) QG GLN 82 - H GLU 81 far 10 83 13 - 4.1-5.5 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 0 out of 3 assignments used, quality = 0.00: ! HE2 LYS 80 - H GLN 82 far 12 95 13 - 6.5-6.9 HE2 LYS 80 - H GLN 382 far 0 95 0 - 8.3-9.1 HD2 ARG 66 - H GLN 382 far 0 100 0 - 9.0-11.3 Violated in 20 structures by 1.34 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.62: * QG GLN 82 + H GLN 82 OK 62 81 100 77 2.4-3.4 4.3=42, 1031/322=30...(4) Violated in 16 structures by 0.08 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 - 6.5-8.0 Violated in 20 structures by 3.98 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 98 99 100 99 2.2-2.7 3.0/1062=64, 2907/3.6=56...(9) HB2 MET 83 + H GLN 82 OK 82 99 100 82 4.4-5.1 4.1/338=47, 4.2/1646=32...(7) HB2 MET 83 - H GLN 382 far 0 99 0 - 8.8-9.4 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 - 9.8-10.3 Violated in 20 structures by 6.61 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.97: HB3 LYS 80 + H GLN 82 OK 89 96 100 93 4.8-5.6 1048/335=61, 3.0/1061=59...(4) HB3 ARG 78 + H GLN 82 OK 77 87 100 88 4.6-4.9 1035/322=55...(5) HG3 ARG 70 - H GLN 382 far 0 87 0 - 9.2-9.9 HB3 LYS 80 - H GLN 382 far 0 96 0 - 9.7-10.7 Violated in 20 structures by 0.24 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.38: * HG2 LYS 80 + H GLN 82 OK 38 71 88 61 5.6-6.8 4.2/2905=40, 3.0/1060=34 HB3 MET 83 - H GLN 82 far 0 89 0 - 5.9-6.4 HB3 MET 83 - H GLN 382 far 0 89 0 - 8.3-8.9 HG2 LYS 80 - H GLN 382 far 0 71 0 - 8.5-11.6 Violated in 20 structures by 1.49 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.55: HB3 GLU 81 + H GLN 82 OK 55 60 100 92 3.8-4.1 4.5=46, 3.9/335=40...(7) QG PRO 75 - H GLN 382 far 0 87 0 - 5.5-6.5 QB ARG 70 - H GLN 382 far 0 97 0 - 9.0-9.5 QG PRO 75 - H GLN 82 far 0 87 0 - 9.2-9.6 QB GLU 76 - H GLN 382 far 0 78 0 - 9.4-10.7 Violated in 20 structures by 0.58 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.95: * HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-2.2 3.5=100 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 3.1-3.4 1719/1.7=82, 1720=65...(6) QG ARG 48 - HE21 GLN 391 far 5 100 5 - 5.3-6.5 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 8.8-9.4 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 10.0-10.7 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 1 assignment used, quality = 0.99: * HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.9-3.2 3.5=100 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 2 assignments used, quality = 0.68: HA LEU 73 + H MET 83 OK 68 71 100 96 6.1-6.4 3.0/1076=75, 4.1/1072=61...(5) QD ARG 74 - H MET 83 far 0 92 0 - 9.5-10.3 Violated in 20 structures by 1.02 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + H MET 83 OK 99 100 100 99 4.4-6.4 4.0/1077=70...(6) HE2 LYS 80 + H MET 83 OK 67 93 98 74 6.1-6.4 1044/350=49, 6.3/2903=35...(4) HE2 LYS 80 - H MET 383 far 0 93 0 - 7.6-8.4 Violated in 17 structures by 0.37 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 3.6-3.9 2984=56, 1.8/2981=43...(14) HG2 MET 83 - H MET 383 far 0 100 0 - 6.5-7.0 HB2 CYS 69 - H MET 383 far 0 100 0 - 9.5-9.9 Violated in 20 structures by 0.32 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 - 10.0-10.5 Violated in 20 structures by 7.07 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 11 assignments used, quality = 0.93: * QE MET 83 + H MET 83 OK 86 87 100 99 3.1-3.3 1648=54, 3.4/1068=45...(16) QB LEU 84 + H MET 83 OK 54 100 60 90 4.6-5.1 1079/348=54, 3014=32...(8) HB2 LEU 86 - H MET 83 far 0 98 0 - 4.8-5.2 QD LYS 80 - H MET 83 far 0 93 0 - 5.2-6.8 QE MET 83 - H MET 383 far 0 87 0 - 6.4-6.9 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.4-7.0 QD LYS 80 - H MET 383 far 0 93 0 - 6.6-8.0 QB LEU 84 - H MET 383 far 0 100 0 - 8.8-9.4 HG2 ARG 70 - H MET 383 far 0 97 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 4.7-5.0 1784/3.0=82, 3.2/1076=66...(13) QD2 LEU 73 - H MET 383 far 5 93 5 - 5.8-7.2 Violated in 8 structures by 0.03 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.87: QD1 LEU 73 + H MET 383 OK 87 99 95 92 5.9-7.1 1081/353=51...(6) ?HB3 LEU 73 - H MET 83 poor 17 39 100 45 5.5-5.7 1777/1072=16...(6) QD1 LEU 73 - H MET 83 far 0 99 0 - 6.7-7.2 Violated in 20 structures by 1.00 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 94 99 95 100 3.4-5.7 8316/3.0=80, 3025/348=71...(11) ?HB3 LEU 73 + H MET 83 OK 80 95 95 89 5.5-5.7 2974/3.0=62...(6) QD1 LEU 84 - H MET 383 far 0 99 0 - 6.0-8.1 QD1 LEU 87 - H MET 83 far 0 99 0 - 7.4-7.6 QD1 LEU 87 - H MET 383 far 0 99 0 - 9.1-9.5 Violated in 7 structures by 0.22 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: ?HB3 LEU 73 + H MET 83 OK 99 100 100 99 5.5-5.7 1894/1072=73...(6) Violated in 20 structures by 0.68 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.72: ?HB3 LEU 73 + H MET 83 OK 72 91 100 79 5.5-5.7 1781/1072=54...(4) HB2 LEU 73 - H MET 83 far 0 93 0 - 7.2-7.4 HB2 LEU 73 - H MET 383 far 0 93 0 - 7.9-8.4 Violated in 20 structures by 0.70 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.91: * HB3 ARG 78 + H MET 83 OK 91 97 100 93 3.7-4.1 1645/1648=59...(7) HG3 ARG 70 - H MET 383 far 0 97 0 - 9.8-10.4 Violated in 4 structures by 0.04 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.91: HB2 MET 83 + H LEU 84 OK 91 95 100 96 2.5-2.8 2987=49, 4.1/348=39...(15) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.3-5.9 HB2 MET 83 - H LEU 384 far 0 95 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 1 out of 12 assignments used, quality = 0.96: * QB LEU 84 + H LEU 84 OK 96 99 100 97 2.2-2.7 3013=61, 2.5/1080=41...(17) HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.7-5.0 QE MET 83 - H LEU 84 far 0 97 0 - 5.1-5.3 QD LYS 80 - H LEU 84 far 0 81 0 - 6.1-7.8 QE MET 83 - H LEU 384 far 0 97 0 - 6.3-6.9 QD LYS 80 - H LEU 384 far 0 81 0 - 7.6-9.3 HG2 ARG 70 - H LEU 384 far 0 87 0 - 7.6-8.3 HB2 LEU 86 - H LEU 384 far 0 100 0 - 8.9-9.3 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.9-9.6 QB LEU 84 - H LEU 384 far 0 99 0 - 9.2-9.8 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, 2.5/1079=72...(20) QD1 LEU 87 - H LEU 84 far 0 100 0 - 5.4-5.6 QD1 LEU 84 - H LEU 384 far 0 100 0 - 6.3-9.1 QD1 LEU 87 - H LEU 384 far 0 100 0 - 8.7-9.1 QD2 LEU 89 - H LEU 84 far 0 100 0 - 9.8-10.8 QD1 LEU 65 - H LEU 384 far 0 95 0 - 10.0-10.2 Violated in 7 structures by 0.10 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 384 OK 99 99 100 100 3.9-4.9 2997/3025=84...(25) ?HB3 LEU 73 + H LEU 384 OK 21 39 100 55 5.8-6.3 2939/3.2=17, 2940/3.0=15...(8) QD1 LEU 73 - H LEU 84 far 0 99 0 - 6.8-7.6 Violated in 0 structures by 0.00 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 4.2-5.6 2938/3.2=85...(23) QD2 LEU 73 + H LEU 84 OK 98 99 100 100 5.0-5.3 1784/3.5=83, 1072/348=70...(11) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 81 - H GLU 85 far 0 65 0 - 4.9-5.9 HB2 MET 83 - H GLU 85 far 0 65 0 - 4.9-5.2 HB2 MET 83 - H GLU 385 far 0 65 0 - 8.7-9.4 Violated in 20 structures by 1.40 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 0 95 0 - 4.7-4.8 HB2 LEU 87 - H GLU 85 far 0 98 0 - 7.4-7.5 Violated in 20 structures by 1.55 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.68: * HG2 GLU 85 + H GLU 85 OK 68 78 100 87 3.5-4.3 1.8/3037=40, 326/2.9=38...(6) HG2 GLU 81 - H GLU 85 far 0 100 0 - 6.1-7.0 Violated in 20 structures by 0.82 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 2 out of 5 assignments used, quality = 0.70: QB GLN 82 + H GLU 85 OK 60 100 80 75 4.7-4.9 2.5/385=52, 4.0/356=26...(5) HB2 GLU 81 + H GLU 85 OK 26 97 58 46 4.7-5.5 3.0/2916=17, 2922=15...(4) QG PRO 75 - H GLU 385 far 0 90 0 - 6.1-6.9 QB ARG 70 - H GLU 385 far 0 73 0 - 7.2-7.6 HB2 GLU 113 - H GLU 85 far 0 93 0 - 9.5-10.1 Violated in 20 structures by 0.94 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 2 out of 10 assignments used, quality = 0.97: QB LEU 84 + H GLU 85 OK 90 93 100 97 2.5-2.7 4.0=51, 1079/355=49...(11) HB2 LEU 86 + H GLU 85 OK 69 100 100 69 4.5-4.6 3073/358=34, 1.8/1088=23...(5) QE MET 83 - H GLU 85 far 0 100 0 - 6.6-6.9 QD LYS 80 - H GLU 85 far 0 63 0 - 8.3-9.7 HG2 ARG 70 - H GLU 385 far 0 71 0 - 8.4-9.3 QE MET 83 - H GLU 385 far 0 100 0 - 8.4-9.0 HG2 ARG 78 - H GLU 85 far 0 100 0 - 9.3-10.1 QD LYS 80 - H GLU 385 far 0 63 0 - 9.8-11.4 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 = 0.94: HB3 LEU 86 + H GLU 85 OK 94 96 100 98 6.0-6.0 1096/360=85, 4.6/357=60...(5) HB3 LEU 65 - H GLU 385 far 0 76 0 - 7.9-8.2 HB3 LEU 89 - H GLU 85 far 0 99 0 - 7.9-8.5 HB3 LEU 62 - H GLU 385 far 0 96 0 - 8.8-9.4 Violated in 20 structures by 0.80 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.98: * QG2 VAL 88 + H GLU 85 OK 98 100 100 98 4.0-4.4 3151/2.9=81, ~3032=50...(6) 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 4 assignments used, quality = 0.99: QD2 LEU 86 + H GLU 85 OK 95 100 100 95 5.5-5.6 1098/360=69, 3.2/1088=48...(4) * QG1 VAL 88 + H GLU 85 OK 88 90 100 97 5.7-5.8 2.1/1089=69, ~3151=47...(7) Violated in 20 structures by 0.64 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.8-4.7 3024=87, 2.1/3021=63...(8) QD1 LEU 87 + H GLU 85 OK 95 100 100 95 5.0-5.0 3123/3.5=59, 3117/4.0=56...(7) QD1 LEU 84 - H GLU 385 far 0 100 0 - 7.9-10.7 QD2 LEU 89 - H GLU 85 far 0 100 0 - 8.2-9.0 QD1 LEU 65 - H GLU 385 far 0 95 0 - 8.2-8.4 QD1 LEU 87 - H GLU 385 far 0 100 0 - 9.3-9.8 Violated in 7 structures by 0.08 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.73: * HB VAL 88 + H LEU 86 OK 73 99 100 74 4.6-4.7 4.0/362=37, 3001/3009=35...(4) HB2 LEU 87 - H LEU 86 far 0 100 0 - 6.3-6.4 HB2 LEU 87 - H LEU 386 far 0 100 0 - 8.9-9.4 HG2 GLU 41 - H LEU 86 far 0 93 0 - 9.4-13.2 Violated in 20 structures by 0.88 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HB2 MET 83 - H LEU 86 far 0 95 0 - 5.3-5.6 HG3 GLU 81 - H LEU 86 far 0 95 0 - 6.6-7.4 HG3 GLU 113 - H LEU 86 far 0 89 0 - 8.4-8.9 HB2 MET 83 - H LEU 386 far 0 95 0 - 8.9-9.4 Violated in 20 structures by 1.52 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.56: QB GLN 82 + H LEU 86 OK 56 89 100 63 4.5-4.8 2.5/381=49, 1086/360=26 QG PRO 75 - H LEU 386 far 0 100 0 - 7.8-8.7 QB ARG 70 - H LEU 386 far 0 100 0 - 9.2-9.6 QG PRO 75 - H LEU 86 far 0 100 0 - 9.9-10.3 Violated in 20 structures by 0.73 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 3 out of 9 assignments used, quality = 0.98: * HB2 LEU 86 + H LEU 86 OK 85 87 100 98 2.3-2.4 1.8/1096=47, 4.0=40...(18) HG LEU 86 + H LEU 86 OK 74 76 100 98 2.4-2.7 2.1/1098=44, 3075=43...(13) HG LEU 87 + H LEU 86 OK 48 68 100 70 3.9-4.1 3100/359=21, 2.1/1097=18...(9) QB LEU 84 - H LEU 86 far 0 65 0 - 4.5-4.6 QE MET 83 - H LEU 86 far 0 98 0 - 6.8-7.0 HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.3-9.0 QE MET 83 - H LEU 386 far 0 98 0 - 9.3-9.8 HG LEU 87 - H LEU 386 far 0 68 0 - 9.3-9.7 QB LEU 84 - H LEU 386 far 0 65 0 - 9.9-10.6 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 3.5-3.6 4.0=78, 1.8/3073=63...(16) HB3 LEU 89 - H LEU 86 far 0 99 0 - 6.0-6.6 HB3 LEU 65 - H LEU 386 far 0 76 0 - 8.5-8.8 HB3 LEU 62 - H LEU 386 far 0 96 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 87 + H LEU 86 OK 97 99 100 98 4.8-5.0 4.9/359=55, 3.9/377=47...(10) QD2 LEU 87 + H LEU 386 OK 42 99 60 72 5.8-6.2 1106/363=35...(7) HG LEU 65 - H LEU 386 far 0 92 0 - 10.0-11.7 Violated in 20 structures by 0.14 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 86 + H LEU 86 OK 100 100 100 100 3.6-3.8 2.1/3075=70, 827/3.0=70...(13) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.9-5.9 QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.3-9.9 Violated in 20 structures by 0.08 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 3.4-3.8 2.1/3075=73, 2.1/1098=71...(15) QD1 LEU 86 - H LEU 386 far 0 97 0 - 9.4-9.8 Violated in 2 structures by 0.01 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 73 + H LEU 386 OK 95 99 100 96 5.4-6.5 2997/3023=65...(7) QD1 LEU 73 - H LEU 86 far 15 99 15 - 6.6-7.1 ?HB3 LEU 73 - H LEU 86 poor 7 40 73 24 6.4-6.8 1777/1101=17, 2972/382=7 QD2 LEU 62 - H LEU 386 far 0 100 0 - 9.0-9.9 Violated in 20 structures by 0.47 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 86 OK 100 100 100 100 4.1-4.9 3068/1099=66...(14) QD2 LEU 73 - H LEU 386 far 0 100 0 - 5.9-7.0 Violated in 20 structures by 0.21 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 100 100 100 100 3.4-4.0 1101/359=65...(12) QD2 LEU 73 + H LEU 387 OK 99 100 100 99 4.9-5.6 8186/3096=65...(9) Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 387 OK 100 100 100 100 4.5-5.3 8278/3100=71...(12) QD1 LEU 73 + H LEU 87 OK 86 100 100 86 5.5-5.9 1927=42, 2.1/1102=42...(6) QD2 LEU 62 - H LEU 387 far 0 100 0 - 9.3-10.1 HB3 ARG 44 - H LEU 87 far 0 93 0 - 9.6-9.9 Violated in 1 structures by 0.01 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.99: * QD1 LEU 87 + H LEU 87 OK 99 99 100 100 3.3-3.4 3096=75, 2.1/3100=58...(16) QD1 LEU 84 - H LEU 87 far 0 99 0 - 5.0-7.0 QD1 LEU 87 - H LEU 387 far 0 99 0 - 6.2-6.6 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.3-7.4 QD1 LEU 84 - H LEU 387 far 0 99 0 - 6.6-9.4 QD1 LEU 65 - H LEU 387 far 0 83 0 - 7.7-7.9 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 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 4.5-4.7 827/3.6=70, 2.1/3076=62...(7) QG1 VAL 88 - H LEU 87 far 0 76 0 - 5.6-5.7 Violated in 20 structures by 0.58 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 3.2-3.3 2.1/1104=74, 2.1/3100=65...(16) QD2 LEU 87 + H LEU 387 OK 96 100 100 96 4.1-4.4 3091=47, 847/2.9=32...(18) HG LEU 65 - H LEU 387 far 0 78 0 - 9.2-11.0 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 97 4.3-4.4 3.2/376=64, 3161/364=60...(8) QG2 VAL 88 - H LEU 387 far 0 87 0 - 9.0-9.4 Violated in 20 structures by 0.11 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 86 + H LEU 87 OK 100 100 100 100 3.1-3.3 3083=75, 1.8/3084=72...(9) HB3 LEU 89 + H LEU 87 OK 34 100 45 75 5.3-5.6 1886/3.6=46, 1131/366=44 HB3 LEU 65 - H LEU 387 far 0 90 0 - 7.9-8.1 HB3 LEU 86 - H LEU 387 far 0 100 0 - 9.4-9.7 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 81 87 100 93 2.4-2.5 3084=35, 1.8/3083=33...(12) HG LEU 87 + H LEU 87 OK 65 68 100 96 1.9-1.9 2.1/1104=52, 3100=36...(15) HG LEU 86 + H LEU 87 OK 57 76 83 91 4.5-4.6 2.1/1105=40, 3.0/3084=32...(8) QB LEU 84 - H LEU 87 far 0 65 0 - 5.2-5.3 HG LEU 87 - H LEU 387 far 0 68 0 - 7.2-7.6 QE MET 83 - H LEU 87 far 0 98 0 - 8.0-8.2 HB2 LEU 86 - H LEU 387 far 0 87 0 - 8.8-9.2 QB LEU 84 - H LEU 387 far 0 65 0 - 8.8-9.6 QE MET 83 - H LEU 387 far 0 98 0 - 9.5-10.0 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.9-10.8 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 4 assignments used, quality = 1.00: * HB2 LEU 87 + H LEU 87 OK 98 100 100 98 3.6-3.6 4.1=56, 3.2/1104=48...(13) HB VAL 88 + H LEU 87 OK 95 100 100 95 4.5-4.6 2.1/1107=45, 3.0/376=43...(8) HB2 LEU 87 - H LEU 387 far 0 100 0 - 6.3-6.7 HG2 GLU 41 - H LEU 87 far 0 99 0 - 9.7-13.5 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, 3.7/445=32...(14) QG ARG 48 - H ALA 395 far 0 100 0 - 8.1-10.0 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 5.0-5.3 2.1/1113=80...(12) Violated in 20 structures by 0.42 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 3.6-4.1 2.1/1112=70, 4.7/445=60...(16) Violated in 0 structures by 0.00 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 395 OK 100 100 100 100 4.4-4.5 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): 1 out of 2 assignments used, quality = 0.85: HB3 CYS 69 + H VAL 388 OK 85 99 100 85 5.5-5.8 2557/3161=57...(3) HG2 PRO 112 - H VAL 88 far 0 78 0 - 6.3-6.7 Violated in 20 structures by 1.25 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 97 2.3-2.3 2.1/1121=59, 2.1/1122=49...(11) HB2 LEU 87 + H VAL 88 OK 95 100 100 95 3.8-3.9 1.8/1119=49, 3107=37...(10) HB2 LEU 87 - H VAL 388 far 0 100 0 - 7.4-8.0 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 7 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 95 96 100 100 2.5-2.6 2.1/1123=66, 3.0/1119=56...(13) HG3 PRO 112 + H VAL 88 OK 61 71 100 87 4.7-5.0 3777/1122=35...(9) HG LEU 86 - H VAL 88 far 0 98 0 - 6.0-6.2 HG LEU 84 - H VAL 88 far 0 78 0 - 6.6-7.6 HG LEU 87 - H VAL 388 far 0 96 0 - 9.0-9.4 QB ARG 48 - H VAL 388 far 0 93 0 - 9.4-10.0 QE MET 83 - H VAL 88 far 0 76 0 - 9.6-9.8 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 5 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 4.1-4.1 1.8/3107=60, 4.7=55...(9) HG LEU 89 - H VAL 88 far 0 89 0 - 6.8-7.2 HB3 LEU 87 - H VAL 388 far 0 71 0 - 7.0-7.4 Violated in 20 structures by 0.28 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + H VAL 88 OK 91 99 100 92 4.7-5.0 1131/401=71, 1146/405=50...(6) HB3 LEU 86 + H VAL 88 OK 83 100 100 83 5.1-5.3 3083/369=59, 4.0/362=55...(4) HB3 LEU 65 + H VAL 388 OK 73 97 100 75 5.5-5.7 2364/4.0=59, ~3140=30 HB3 LEU 62 - H VAL 388 far 0 71 0 - 8.5-9.2 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 2.4-2.7 3161=88, 2.1/1122=55...(13) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.7-3.7 2.1/1121=79, 3167=75...(16) QD2 LEU 86 - H VAL 88 far 0 81 0 - 5.6-5.8 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.0-8.4 Violated in 7 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 2.3-2.5 3098=61, 3.2/1119=58...(17) QD1 LEU 65 - H VAL 388 far 0 95 0 - 5.6-5.8 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.8-7.0 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.1-6.3 QD1 LEU 87 - H VAL 388 far 0 100 0 - 7.7-8.1 QD1 LEU 84 - H VAL 388 far 0 100 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 388 OK 100 100 100 100 4.8-5.4 8277/3098=60...(11) QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.4-8.3 QD1 LEU 73 - H VAL 88 far 0 100 0 - 7.5-7.9 Violated in 1 structures by 0.01 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 5.0-5.4 1.8/3813=57, 2.3/470=49...(8) HB3 CYS 69 - H LEU 389 far 0 100 0 - 7.6-7.9 Violated in 20 structures by 1.13 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 8 assignments used, quality = 0.92: HB VAL 88 + H LEU 89 OK 86 100 100 86 2.9-3.0 4.4=41, 2.1/3166=39...(6) QG GLU 99 + H GLN 101 OK 41 75 65 84 4.0-5.3 1613/1677=30...(9) HB2 LEU 87 - H LEU 89 far 0 100 0 - 5.3-5.4 QG GLU 125 - H GLN 101 far 0 68 0 - 8.0-14.3 HG2 GLU 41 - H LEU 89 far 0 99 0 - 8.7-13.3 HB2 LEU 87 - H LEU 389 far 0 100 0 - 8.8-9.2 QB GLN 107 - H GLN 101 far 0 58 0 - 8.9-10.1 HB2 PRO 126 - H GLN 101 far 0 81 0 - 9.8-18.7 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 2.3-2.6 4.0=70, 1146/404=40...(15) HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.4-5.6 HB3 LEU 65 - H LEU 389 far 0 97 0 - 6.1-6.4 HB3 LEU 62 - H LEU 389 far 0 71 0 - 7.9-8.8 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 6 assignments used, quality = 0.31: * QD1 LEU 87 + H LEU 89 OK 31 63 100 50 4.3-4.4 4.9/366=26, 3098/401=23 QD1 LEU 65 - H LEU 389 far 9 93 10 - 5.1-5.4 QD1 LEU 84 - H LEU 89 far 0 63 0 - 8.0-9.0 HG LEU 73 - H LEU 89 far 0 73 0 - 8.5-9.6 QD1 LEU 87 - H LEU 389 far 0 63 0 - 8.6-9.0 QD1 LEU 84 - H LEU 389 far 0 63 0 - 10.0-12.7 Violated in 20 structures by 0.66 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.75: QD2 LEU 62 + H LEU 389 OK 75 100 75 100 6.4-7.0 8196/4.2=82, 3177/3.0=73...(8) QD1 LEU 73 - H LEU 389 far 0 100 0 - 7.0-7.6 QD1 LEU 73 - H LEU 89 far 0 100 0 - 8.6-8.9 HB3 ARG 44 - H LEU 89 far 0 93 0 - 9.3-9.6 Violated in 20 structures by 1.49 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.3-2.3 1.8/1135=64, 3535=46...(19) HG3 GLN 101 + H GLN 101 OK 95 97 100 99 4.2-4.3 3.0/1135=45, 1.8/4109=44...(19) QB GLU 99 - H GLN 101 far 0 87 0 - 4.8-5.3 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.5-5.5 HB3 PRO 58 - H GLN 401 far 0 97 0 - 9.5-9.7 HB2 GLU 125 - H GLN 101 far 0 100 0 - 9.9-14.4 QG PRO 126 - H GLN 101 far 0 100 0 - 9.9-16.3 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 98 2.8-2.8 1.8/3535=44, 4.1=44...(17) HB2 ARG 103 - H GLN 101 far 0 83 0 - 5.3-6.6 HB VAL 104 - H GLN 101 far 0 97 0 - 6.0-6.2 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.2-6.2 HG LEU 93 - H LEU 89 far 0 64 0 - 6.3-9.1 HG LEU 93 - H GLN 101 far 0 81 0 - 6.4-9.1 HB2 LEU 65 - H LEU 389 far 0 46 0 - 7.0-7.2 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.7-18.8 QB GLN 82 - H LEU 89 far 0 60 0 - 8.7-9.2 QB ARG 123 - H GLN 101 far 0 100 0 - 8.8-9.5 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.1-9.5 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 9 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.5-2.6 3494=59, 2.1/1677=45...(14) HG3 PRO 112 + H LEU 89 OK 79 86 100 92 3.3-3.8 2.3/470=41, 1.8/1129=36...(10) HG LEU 87 - H LEU 89 far 0 84 0 - 5.0-5.1 HG2 ARG 103 - H GLN 101 far 0 90 0 - 5.1-7.1 HG LEU 86 - H LEU 89 far 0 81 0 - 6.5-6.7 HG2 ARG 123 - H GLN 101 far 0 100 0 - 7.4-10.7 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.6-7.7 HG LEU 84 - H LEU 89 far 0 87 0 - 9.3-10.0 HB3 GLU 41 - H LEU 89 far 0 64 0 - 9.8-11.3 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 5.0-5.1 3493=57, 3.0/3494=55...(13) * HB2 LEU 96 + H GLN 101 OK 62 63 100 99 3.1-3.2 4096/4109=45...(17) HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.8-7.9 QG ARG 66 - H LEU 389 far 0 68 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.89: 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 OK 36 65 68 82 4.8-5.9 1610/1677=54...(4) QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.9-11.8 Violated in 20 structures by 0.11 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 98 98 100 100 2.7-2.9 1677=52, 2.1/3494=48...(23) QD1 ILE 100 + H GLN 101 OK 94 97 100 97 4.2-4.3 3.2/3494=38, 2732/3.6=37...(12) QQG VAL 104 + H GLN 101 OK 79 85 100 93 3.8-4.0 3593/1793=28...(17) QG1 VAL 88 + H LEU 89 OK 70 74 100 95 3.2-3.3 4.2=46, 2.1/1138=34...(13) HB3 LEU 96 + H GLN 101 OK 57 60 100 96 3.4-3.5 3.2/1140=31, ~3509=24...(19) QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.9-5.5 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.2-5.5 QD2 LEU 122 - H GLN 101 far 0 76 0 - 6.6-7.2 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.1-8.5 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + H GLN 101 OK 100 100 100 100 4.0-4.1 3331/2.9=77...(27) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: * QD2 LEU 96 + H GLN 101 OK 92 92 100 100 4.6-4.8 2.1/1140=89...(25) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.9-10.3 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 0 assignments used, quality = 0.00: Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.95: * QB GLU 90 + H GLU 90 OK 95 100 100 95 2.1-2.2 3.4=85, 1157/403=36...(6) QB GLU 90 - H GLU 390 far 0 100 0 - 8.6-9.3 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...(9) HG3 GLU 85 - H GLU 90 far 0 98 0 - 7.4-10.3 Violated in 20 structures by 0.33 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.94: HG LEU 89 + H GLU 90 OK 94 97 100 97 3.2-4.7 3.0/1144=67, 3.0/1146=58...(7) HG3 PRO 109 - H GLU 90 far 0 65 0 - 9.1-9.8 Violated in 15 structures by 0.56 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.3-2.6 1.8/1144=87, 4.6=63...(11) HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.3-6.6 HB3 LEU 65 - H GLU 390 far 0 97 0 - 7.5-7.8 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 3 assignments used, quality = 0.21: QD2 LEU 93 + H GLU 90 OK 21 90 33 73 5.0-6.9 2.1/1148=60, ~3277=11...(6) QD1 LEU 65 - H GLU 390 far 0 63 0 - 5.9-6.1 HG LEU 73 - H GLU 90 far 0 97 0 - 9.1-9.8 Violated in 20 structures by 2.37 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 93 + H GLU 90 OK 79 89 100 89 4.6-5.7 2.1/1147=83, ~3277=15...(4) HG LEU 65 - H GLU 390 far 0 68 0 - 7.3-9.5 Violated in 20 structures by 0.80 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.48: QD PHE 92 + H GLN 91 OK 48 100 50 96 6.0-6.4 2.7/1158=79, 4.6/413=63...(4) H LEU 96 - H GLN 91 far 0 85 0 - 8.3-8.6 H PHE 50 - H GLN 391 far 0 81 0 - 8.4-8.8 Violated in 20 structures by 1.49 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 99 4.3-4.3 85=73, 288/3.3=59...(11) H LEU 86 - H GLN 91 far 0 99 0 - 8.7-8.9 Violated in 20 structures by 0.07 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.95: * HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.2-5.4 HA PRO 112 - H GLN 91 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 7.8-8.0 Violated in 20 structures by 3.63 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + H GLN 391 OK 97 100 98 100 4.6-4.7 1171/420=59, 3217/3.3=58...(12) HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.3-8.9 HG2 ARG 44 - H GLN 391 far 0 98 0 - 10.0-10.5 Violated in 1 structures by 0.00 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 391 OK 96 99 100 97 4.3-4.6 2.1/1153=56, 3219/3.0=49...(9) * QD1 LEU 87 + H GLN 91 OK 59 99 100 60 4.4-4.6 8274/85=25, 1123/368=18...(6) QD2 LEU 89 + H GLN 91 OK 52 98 78 69 4.9-6.3 3185/1158=38...(4) QD1 LEU 87 - H GLN 391 far 0 99 0 - 8.6-9.3 QD1 LEU 84 - H GLN 91 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.56: * HG3 GLN 91 + H GLN 91 OK 56 95 100 60 4.3-4.5 5.2=54, 8197/1159=8, 3215/1154=4 HB3 LEU 62 - H GLN 391 far 0 78 0 - 9.8-10.6 Violated in 20 structures by 0.27 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 0 100 0 - 5.3-7.1 QB LEU 84 - H GLN 91 far 0 65 0 - 9.0-9.4 Violated in 20 structures by 3.04 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 2.3-2.6 4.0=64, 1143/403=45...(5) HB3 CYS 69 - H GLN 391 far 0 63 0 - 7.4-7.5 QB GLU 90 - H GLN 391 far 0 98 0 - 7.8-8.8 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 = 0.83: HB2 PHE 92 + H GLN 91 OK 83 95 100 87 5.1-5.3 4.0/413=58, 2.7/1149=53...(5) HA CYS 69 - H GLN 391 far 0 100 0 - 9.5-9.7 Violated in 20 structures by 1.01 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.98: * QG1 VAL 88 + H GLN 91 OK 98 100 100 98 4.2-4.5 2.1/1160=72, 8205/403=44...(9) QD1 LEU 93 - H GLN 91 far 0 73 0 - 5.6-6.3 QD2 LEU 86 - H GLN 91 far 0 81 0 - 8.4-8.8 Violated in 20 structures by 0.33 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.90: QG2 VAL 88 + H GLN 91 OK 90 97 100 94 5.0-5.1 2.1/1159=70, 3.2/3155=41...(6) QG1 VAL 119 - H GLN 91 far 0 99 0 - 9.9-11.3 Violated in 20 structures by 1.12 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: * HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 3.4-3.5 3.5=100 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 4 assignments used, quality = 1.00: * QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 3.8-4.1 1719=98, 1720/1.7=87...(5) QG ARG 48 + HE22 GLN 391 OK 72 100 93 78 4.8-6.1 3.4/1995=43, ~414=39, ~1996=36 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 8.8-9.5 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 9.6-12.2 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 3.8-3.9 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 4.6-4.9 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 - 7.3-7.5 Violated in 20 structures by 0.36 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.88: * HB3 PRO 112 + H PHE 92 OK 88 98 100 90 4.0-5.0 3751/2317=42...(9) QB ALA 61 - H PHE 392 far 0 99 0 - 6.1-6.7 HG LEU 96 - H PHE 92 far 0 71 0 - 6.8-7.2 Violated in 5 structures by 0.17 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 2 89 3 - 5.4-6.9 HB3 LEU 87 - H PHE 92 far 0 71 0 - 8.6-8.8 Violated in 20 structures by 2.35 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 65 + H PHE 392 OK 90 90 100 100 4.9-5.2 3.2/2401=69, 3.2/1171=64...(9) HB3 LEU 89 + H PHE 92 OK 84 100 100 84 5.5-5.6 3.0/2935=56, 1146/406=45...(4) HB3 LEU 62 - H PHE 392 far 0 85 0 - 7.9-8.6 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.9-10.1 Violated in 20 structures by 0.13 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 3.1-3.4 2769=73, 1159/413=61...(11) QD1 LEU 93 + H PHE 92 OK 61 73 90 92 4.8-5.9 4.0/428=51, 4.8/421=48...(7) QD2 LEU 86 - H PHE 92 far 0 81 0 - 9.1-9.4 QG2 ILE 100 - H PHE 92 far 0 97 0 - 9.6-9.8 HB3 LEU 96 - H PHE 92 far 0 98 0 - 9.6-9.9 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.8-10.4 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 3 assignments used, quality = 1.00: QD1 LEU 65 + H PHE 392 OK 99 99 100 100 2.7-2.8 2401=71, 3230/2.9=61...(18) QD2 LEU 89 + H PHE 92 OK 50 76 78 85 4.2-6.4 3185/429=31, 4.1/2935=29...(10) QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 392 OK 100 100 100 100 3.8-3.9 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 5.0-5.6 2317=98, 8215/4.5=68...(15) QD1 LEU 73 - H PHE 392 far 0 99 0 - 8.9-9.2 Violated in 20 structures by 0.26 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H LEU 393 OK 99 100 100 100 5.4-5.9 8215/4.8=66, 2317/419=63...(9) Violated in 20 structures by 0.52 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.63: * HG2 GLN 101 + H GLY 94 OK 63 73 100 86 6.0-6.3 3503/1181=42, 3.5/433=37...(6) HB VAL 88 - H GLY 94 far 0 65 0 - 9.2-9.7 HB2 LEU 87 - H GLY 94 far 0 76 0 - 9.7-10.0 Violated in 20 structures by 1.09 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.64: HB2 LEU 89 + H LEU 93 OK 64 100 100 64 5.4-5.7 3.2/3197=25, 3.2/3195=19...(6) HB VAL 119 - H LEU 93 far 0 100 0 - 8.2-9.2 HG3 GLU 85 - H LEU 93 far 0 98 0 - 9.0-12.5 Violated in 20 structures by 0.80 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 2.6-3.1 1.8/1178=64, 4.5=53...(14) HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.3-7.6 HB VAL 104 - H GLY 94 far 0 87 0 - 9.1-9.4 HB2 LEU 65 - H GLY 394 far 0 100 0 - 9.4-9.8 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 3 assignments used, quality = 0.99: * QB ALA 95 + H GLY 94 OK 99 99 100 100 4.0-4.3 1725=98, 3.0/431=82...(13) QG ARG 48 - H GLY 394 far 0 96 0 - 7.4-9.7 QG ARG 48 - H GLY 94 far 0 96 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.7-3.3 1.8/1176=84, 3283=76...(11) HB3 LEU 89 - H GLY 94 far 0 65 0 - 6.9-7.6 HB3 LEU 65 - H GLY 394 far 0 97 0 - 8.8-9.3 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 4.4-4.7 3.2/1176=68, 3298=65...(17) QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.5-7.0 HB3 LEU 96 - H GLY 94 far 0 100 0 - 7.4-7.7 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.9-8.0 QD1 LEU 118 - H GLY 94 far 0 93 0 - 9.0-9.4 Violated in 20 structures by 0.30 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 4.5-4.6 2.1/1179=74, 3292=72...(15) QD1 LEU 89 + H GLY 94 OK 50 81 100 61 4.5-5.4 396/1176=22...(8) Violated in 3 structures by 0.02 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 4.3-4.6 3261/3.6=75...(15) Violated in 0 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + H LEU 96 OK 100 100 100 100 6.0-6.2 4096/1186=74...(14) HB2 PRO 58 - H LEU 396 far 0 78 0 - 8.3-8.6 QG GLN 105 - H LEU 96 far 0 60 0 - 9.3-9.8 Violated in 20 structures by 1.35 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 4.4-4.6 1.8/1183=69, 4.2/462=44...(14) * HB2 GLN 101 + H LEU 96 OK 65 65 100 99 4.3-4.4 3.0/1183=57, 3.0/462=55...(12) HB3 PRO 97 - H LEU 96 far 0 100 0 - 7.1-7.1 QB GLU 99 - H LEU 96 far 0 90 0 - 9.2-9.9 QB GLU 54 - H LEU 396 far 0 96 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 96 + H LEU 96 OK 99 100 100 99 1.9-2.0 2.1/1188=56, 2.1/1189=55...(13) QB ALA 61 - H LEU 396 far 0 81 0 - 6.6-6.9 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.62: * HB2 LEU 96 + H LEU 96 OK 62 63 100 99 2.7-2.8 4.1=61, 3.0/1185=55...(16) HG12 ILE 100 - H LEU 96 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 2 out of 5 assignments used, quality = 0.99: QG2 ILE 100 + H LEU 96 OK 93 100 95 98 5.1-5.3 1609/1188=58...(13) * HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.6-3.6 1.8/1186=81, 4.1=78...(16) QD1 ILE 100 - H LEU 96 far 0 73 0 - 6.4-6.6 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.0-8.6 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.3-8.4 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 2.5-2.9 2.1/1185=78, 2.1/1189=69...(26) 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 3.5-3.7 2.1/1185=79, 2.1/1188=70...(20) Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.76: * HA PRO 97 + H GLU 99 OK 76 87 100 88 4.2-4.2 2.3/1191=37, 3.8/3444=35...(7) Violated in 11 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: * QB GLU 99 + H GLU 99 OK 96 98 100 97 2.2-2.6 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 - 5.4-5.4 HG3 GLN 101 - H GLU 99 far 0 90 0 - 7.7-7.8 HB2 GLU 125 - H GLU 99 far 0 78 0 - 9.6-15.0 QB GLU 54 - H GLU 399 far 0 85 0 - 10.0-11.0 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 1.9-3.9 4.3=76, 243/224=49...(6) HG2 GLN 101 - H GLU 99 far 0 97 0 - 7.5-7.6 Violated in 4 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 3 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...(8) QD1 ILE 100 + H GLU 99 OK 96 97 100 100 4.3-4.6 2725/3.4=88, 3488/224=76...(7) HB3 LEU 96 + H GLU 99 OK 22 60 100 37 6.3-6.4 4.6/465=25, 1139/453=10 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.9-7.8 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.9-7.1 QD2 LEU 122 - H GLU 99 far 0 76 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 3 assignments used, quality = 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) HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 7.1-7.2 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 7.1-7.5 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 - 9.2-9.9 Violated in 20 structures by 4.90 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 2.7-2.8 3.5=88, 1.8/1194=75...(16) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.4-6.6 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.7-8.3 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 9.9-10.2 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 2.9-3.0 3.0/1194=67, 4.4=63...(14) HG LEU 93 - HE21 GLN 101 far 6 63 10 - 5.2-7.5 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.1-6.2 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.7-8.0 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: * HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.8-2.9 1206/1.7=69...(16) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 8.5-8.6 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 4.8-5.3 3.0/1865=32, 3.2/3291=29...(4) QB ALA 115 - HE21 GLN 101 far 0 97 0 - 7.4-7.8 Violated in 6 structures by 0.04 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HE21 GLN 101 OK 99 100 100 99 5.1-5.3 1609/1201=54...(12) * HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 4.3-4.5 1.8/1198=77, 1208/1.7=62...(15) QQG VAL 104 + HE21 GLN 101 OK 62 68 100 91 4.8-5.0 3504/1194=45...(9) QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 6.6-6.8 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.4-3.6 3503/1194=73...(22) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: * QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 5.3-5.3 2.1/1201=85, 3.2/1198=81...(20) Violated in 20 structures by 0.06 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 - 7.2-7.6 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.4-7.5 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 3.7-3.7 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 - 7.4-7.5 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.90: * HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.9-3.9 4.4=95, 3.0/1203=76...(12) HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 6.1-6.7 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 4.4-4.6 1198/1.7=84, 1.8/1208=72...(15) Violated in 0 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 0 100 0 - 8.3-8.6 Violated in 20 structures by 2.99 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.90: * HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 6.0-6.1 1.8/1206=86, ~1198=70...(15) QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 6.6-6.8 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 8.0-8.1 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 9.4-9.8 Violated in 20 structures by 1.12 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 4.6-4.8 1201/1.7=89...(18) Violated in 0 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.95: * QB ALA 102 + H ALA 102 OK 95 97 100 97 2.1-2.2 1795=91, 1793/457=24...(9) Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.99: * QQG VAL 104 + H ALA 102 OK 94 96 100 99 3.9-4.0 3593/1210=69...(12) QG2 ILE 100 + H ALA 102 OK 87 90 100 96 4.3-4.5 4.3/467=47, 1609/1212=36...(10) QD1 LEU 122 - H ALA 102 poor 11 92 33 36 5.3-5.8 3994/4.5=18...(3) QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.9-6.0 QD2 LEU 122 - H ALA 102 far 0 90 0 - 6.4-7.1 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 = 0.93: * QD1 LEU 96 + H ALA 102 OK 93 93 100 100 5.6-5.7 3331/3.6=78...(10) Violated in 20 structures by 0.47 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: HB2 GLN 101 + H ALA 102 OK 97 100 100 97 3.8-3.9 1.8/1214=64, 3533=48...(14) HG3 GLN 101 - H ALA 102 far 0 100 0 - 5.0-5.1 QB GLU 99 - H ALA 102 far 0 97 0 - 5.2-5.2 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.5-7.6 QG PRO 126 - H ALA 102 far 0 97 0 - 9.8-17.8 Violated in 20 structures by 0.65 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.96: HB3 GLN 101 + H ALA 102 OK 96 97 100 99 2.7-2.9 1.8/1213=77, 3530=53...(15) HB3 ARG 103 - H ALA 102 far 4 73 5 - 4.4-6.2 HB VAL 104 - H ALA 102 far 0 71 0 - 6.3-6.5 HG LEU 122 - H ALA 102 far 0 99 0 - 8.8-9.3 HB3 GLU 125 - H ALA 102 far 0 100 0 - 9.1-15.0 HB2 LEU 93 - H ALA 102 far 0 97 0 - 9.6-10.0 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 3.9-4.0 2.1/1216=78, 460/2.9=54...(11) HG2 GLN 101 + H GLN 105 OK 76 89 100 85 4.3-4.6 3596/1219=30, 3605=27...(11) HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.8-9.9 Violated in 20 structures by 0.31 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.94: * QB GLN 105 + H GLN 105 OK 94 100 100 94 2.0-2.1 3603=66, 3600/3.7=29...(10) HG2 PRO 109 - H GLN 105 far 0 99 0 - 7.1-7.6 HB2 LEU 118 - H GLN 105 far 0 76 0 - 7.4-7.6 QB GLU 114 - H GLN 105 far 0 90 0 - 9.2-9.6 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: HB2 ARG 103 - H GLN 105 far 5 99 5 - 4.8-5.8 HG LEU 93 - H GLN 105 far 0 99 0 - 5.0-7.6 HB2 PRO 109 - H GLN 105 far 0 96 0 - 8.7-9.1 Violated in 20 structures by 1.44 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 97 100 100 4.7-4.8 2.1/513=87, 3593/1219=70...(9) Violated in 20 structures by 0.31 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 2.0-2.2 3.7=69, 1.9/3577=51...(17) QD1 LEU 122 - H GLN 105 far 0 99 0 - 5.3-6.1 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.4-5.6 QD2 LEU 122 - H GLN 105 far 0 98 0 - 6.4-7.6 QD1 ILE 100 - H GLN 105 far 0 100 0 - 8.4-8.6 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 = 0.99: * QD1 LEU 96 + H GLN 105 OK 99 99 100 100 5.5-5.6 3591/1219=86, 3359=80...(10) Violated in 20 structures by 0.86 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 2.4-2.7 2.9=100 * HG2 GLN 101 + HE21 GLN 105 OK 75 97 100 77 2.0-2.2 1228/1.7=29, ~1229=17...(10) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.99: * QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.0-2.4 3.9=100 HB2 GLN 101 + HE21 GLN 105 OK 48 63 100 76 4.8-5.0 3.0/1221=33, ~1228=21...(6) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 7.5-8.6 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 4.8-5.1 2.1/496=84, ~497=60...(7) QB ALA 115 - HE21 GLN 105 lone 0 76 60 1 6.1-7.2 Violated in 1 structures by 0.00 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 3.9-5.5 3599/2.9=80, 1230/1.7=70...(9) QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.0-6.7 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 6.4-7.3 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 7.6-8.2 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.2-9.4 Violated in 14 structures by 0.38 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-2.9 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 7.9-8.4 HG2 PRO 109 - H GLY 106 far 0 93 0 - 8.0-8.6 QB GLU 114 - H GLY 106 far 0 78 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.2-4.6 4.6=100 HG2 GLN 101 - H GLY 106 far 15 100 15 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.99: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 3.4-3.4 2.9=100 * HG2 GLN 101 + HE22 GLN 105 OK 88 97 100 91 2.3-2.5 1221/1.7=39, 4106=33...(10) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.94: * HG3 GLN 101 + HE22 GLN 105 OK 81 97 100 84 2.8-3.2 1.8/1228=44, 4100=42...(5) HB2 GLN 101 + HE22 GLN 105 OK 70 99 100 71 5.0-5.2 3.0/1228=36, 3.0/4100=28...(4) Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.89: * QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 2.5-4.5 3599/2.9=87, 1224/1.7=86...(10) QG2 ILE 100 - HE22 GLN 105 far 4 87 5 - 6.2-6.9 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 6.3-7.2 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 7.4-8.1 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.9-3.4 2.1/1230=83, 1342/1.7=78...(12) QD1 LEU 89 - HE22 GLN 105 lone 15 93 100 16 5.0-6.0 1180/433=9, 761/521=8 QD1 LEU 45 - HE22 GLN 105 far 0 87 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: * QG GLN 107 + H GLN 107 OK 99 99 100 99 1.9-4.0 2.1/1233=76, 1424/3.0=56...(13) Violated in 19 structures by 0.39 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 2.1-2.7 3.4=86, 2.1/1232=56...(8) 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 - 5.3-5.6 HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.9-6.9 HG LEU 93 - H GLN 107 far 0 81 0 - 7.5-9.3 HB2 PRO 109 - H GLN 107 far 0 92 0 - 7.5-7.9 HB3 GLN 101 - H GLN 107 far 0 71 0 - 9.3-9.6 Violated in 20 structures by 1.73 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.64: * QQG VAL 104 + H GLN 107 OK 64 68 100 93 3.6-3.8 2.6/528=61, 3.7/509=36...(11) QD2 LEU 118 - H GLN 107 far 2 89 3 - 5.4-5.6 QD1 LEU 122 - H GLN 107 far 0 60 0 - 6.0-6.8 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: * QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.3-2.7 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 2 assignments used, quality = 0.00: QG GLU 99 - HE21 GLN 107 far 0 99 0 - 9.4-11.5 QG GLU 125 - HE21 GLN 107 far 0 68 0 - 9.7-18.2 Violated in 20 structures by 5.88 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.84: * HB VAL 104 + HE21 GLN 107 OK 70 97 75 96 4.3-6.0 3.0/489=59, 1243/1.7=41...(9) HB2 ARG 103 + HE21 GLN 107 OK 47 83 85 67 3.7-5.9 3.0/507=50, 1243/1.7=28...(4) HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 8.2-9.4 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 8.5-11.1 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.6-10.8 Violated in 8 structures by 0.31 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 99 4.2-6.0 3586/489=53, ~3914=49...(9) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.9-7.8 Violated in 8 structures by 0.34 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 118 + HE21 GLN 107 OK 88 89 100 99 4.1-5.2 3934/2.7=55, 3914/1.7=45...(14) * QQG VAL 104 + HE21 GLN 107 OK 66 68 100 97 3.9-4.9 2.6/489=51, 1.9/1238=36...(14) QD1 LEU 122 - HE21 GLN 107 poor 13 60 85 25 3.3-5.8 3559/507=12, 452/489=7...(4) QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.1-7.6 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 9.0-10.6 Violated in 8 structures by 0.23 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 125 - HE22 GLN 107 far 0 68 0 - 8.2-16.8 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 9.1-10.9 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 9.6-22.4 Violated in 20 structures by 4.88 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 3.2-3.4 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 5 assignments used, quality = 0.89: * HB VAL 104 + HE22 GLN 107 OK 77 97 80 99 5.3-6.5 3.0/488=66, 1238/1.7=52...(10) HB2 ARG 103 + HE22 GLN 107 OK 52 83 100 63 4.0-5.2 ~507=42, 1238/1.7=35 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 9.5-10.5 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 9.5-11.9 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 9.9-21.7 Violated in 10 structures by 0.09 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.79: * QD1 LEU 118 + HE22 GLN 107 OK 61 63 100 98 3.5-4.5 2.1/3914=51, 3936/2.7=40...(13) QD2 LEU 118 + HE22 GLN 107 OK 46 97 48 99 4.9-5.6 3934/2.7=62, 3914=54...(11) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.4-7.5 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 9.2-10.1 Violated in 16 structures by 0.15 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 3.6-4.6 4.9=97, 1232/491=78...(8) QG GLN 105 + H ARG 108 OK 51 71 100 72 5.4-5.7 3.5/500=70, 3599/1251=8 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - H ARG 108 far 0 93 0 - 8.4-11.5 Violated in 20 structures by 5.76 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.82: HG2 PRO 109 + H ARG 108 OK 82 83 100 99 4.9-5.1 2.3/501=91, 2.3/3709=75...(5) QB GLU 114 - H ARG 108 far 0 96 0 - 6.9-7.1 HB2 LEU 118 - H ARG 108 far 0 100 0 - 7.7-8.2 Violated in 19 structures by 0.11 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: HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.6-8.8 HG LEU 118 - H ARG 108 far 0 93 0 - 7.8-8.1 HB2 LEU 93 - H ARG 108 far 0 97 0 - 9.3-9.8 Violated in 20 structures by 2.85 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.98: * HB2 ARG 108 + H ARG 108 OK 95 95 100 100 3.2-3.7 3.9=100 HG3 PRO 109 + H ARG 108 OK 60 63 100 96 4.5-4.8 2.3/501=72, 1.8/1247=55...(7) HB3 GLU 41 - H ARG 108 far 0 85 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 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 = 1.00: QD2 LEU 118 + H ARG 108 OK 98 100 100 98 5.2-5.7 3933/4.0=72, 3939/501=63...(8) * QD1 LEU 118 + H ARG 108 OK 76 81 100 95 4.8-4.9 3935/4.0=60, 3940/501=58...(7) QD1 LEU 93 + H ARG 108 OK 37 73 70 72 5.4-6.5 3275/4.8=40...(5) QG2 ILE 100 - H ARG 108 far 0 97 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: ! HG2 GLU 114 - H GLY 110 far 0 95 0 - 6.6-7.0 QG GLN 105 - H GLY 110 far 0 76 0 - 7.6-8.6 HG2 GLU 85 - H GLY 110 far 0 95 0 - 9.6-13.3 Violated in 20 structures by 1.48 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.57: HG3 GLU 114 + H GLY 110 OK 57 60 100 94 5.3-5.5 2.5/1254=43, 5.1/539=38...(7) HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.4-6.7 HG2 PRO 40 - H GLY 110 far 0 68 0 - 8.1-9.6 HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.2-13.9 HG3 GLU 113 - H GLY 110 far 0 89 0 - 9.8-10.6 Violated in 20 structures by 0.90 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: QB GLU 114 + H GLY 110 OK 98 100 100 98 4.4-4.6 3857/537=56, 2.5/1253=47...(13) HG2 PRO 109 + H GLY 110 OK 96 99 100 96 2.0-2.0 2.3/1255=59, 3.8/560=54...(11) QB GLN 105 - H GLY 110 far 0 89 0 - 8.2-8.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.0-9.1 QG GLU 90 - H GLY 110 far 0 63 0 - 9.3-10.9 QB GLU 85 - H GLY 110 far 0 97 0 - 9.6-10.3 HB2 LEU 118 - H GLY 110 far 0 98 0 - 9.7-10.2 HG3 PRO 40 - H GLY 110 far 0 100 0 - 9.8-11.2 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 - 7.4-8.5 HG LEU 118 - H GLY 110 far 0 81 0 - 8.2-8.5 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.2-8.3 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.7-10.1 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 4 assignments used, quality = 0.88: * HG3 PRO 109 + H GLY 110 OK 81 81 100 100 3.6-3.6 2.3/1255=87, 3.8/560=81...(16) HB2 ARG 108 + H GLY 110 OK 38 99 100 38 5.6-6.1 3.0/561=25, 1017/560=17 HB3 GLU 41 - H GLY 110 lone 1 68 85 1 5.0-6.7 HB2 LEU 45 - H GLY 110 far 0 93 0 - 9.9-11.4 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 5 assignments used, quality = 1.00: QD2 LEU 118 + H GLY 110 OK 99 100 100 99 5.5-6.1 3689/4.3=85, 1278/539=49...(9) QD1 LEU 118 + H GLY 110 OK 69 81 100 86 6.2-6.4 3924/3693=65...(5) * QD1 LEU 93 + H GLY 110 OK 55 73 100 75 4.1-5.2 2.1/1258=33, 1265/537=30...(6) QD2 LEU 86 - H GLY 110 far 0 81 0 - 7.2-7.7 QG1 VAL 88 - H GLY 110 far 0 100 0 - 9.4-9.8 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 97 99 100 98 4.2-4.7 3194/537=71, 3715/2.9=68...(4) QD2 LEU 93 + H GLY 110 OK 60 97 100 62 4.3-5.8 3266/1256=25...(6) QD1 LEU 45 - H GLY 110 far 0 97 0 - 6.6-8.8 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 4.5-5.1 2.5/3857=79, 3868=75...(7) HG2 GLU 85 - H SER 111 far 0 100 0 - 7.7-11.1 QG GLN 105 - H SER 111 far 0 98 0 - 9.4-10.5 Violated in 20 structures by 0.79 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 8 assignments used, quality = 1.00: * QB GLU 114 + H SER 111 OK 98 100 100 98 2.8-3.3 3857=66, 2.5/1259=35...(15) HG2 PRO 109 + H SER 111 OK 90 99 100 91 2.6-3.0 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 - 7.7-8.4 HG3 PRO 40 - H SER 111 far 0 100 0 - 9.2-11.1 QG GLU 90 - H SER 111 far 0 63 0 - 9.7-11.0 QB GLN 105 - H SER 111 far 0 89 0 - 9.8-10.5 HB2 LEU 118 - H SER 111 far 0 98 0 - 9.9-10.4 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 3.9-4.0 2.3/553=67, 2.3/1262=53...(14) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-6.6 Violated in 20 structures by 0.13 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.81: * HG3 PRO 109 + H SER 111 OK 81 81 100 100 4.0-4.2 2.3/1261=84, 3.8/553=62...(14) HB3 GLU 41 - H SER 111 far 7 68 10 - 5.7-8.0 HB2 ARG 108 - H SER 111 far 0 99 0 - 7.8-8.3 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 90 100 100 4.0-4.3 1284/566=74...(16) HG LEU 62 - H SER 411 far 0 63 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.79: * QD1 LEU 89 + H SER 111 OK 79 81 100 98 3.7-4.7 3737/2.9=55, 3194=53...(8) QD2 LEU 93 - H SER 111 poor 20 100 30 66 4.8-6.3 3266/1262=25...(9) QD1 LEU 45 - H SER 111 far 0 71 0 - 8.5-10.6 Violated in 16 structures by 0.74 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + H SER 111 OK 99 100 100 99 5.5-6.0 3917/566=60...(13) * QD1 LEU 93 + H SER 111 OK 67 89 100 75 4.6-5.3 3270/1262=31...(8) QD2 LEU 86 - H SER 111 far 0 63 0 - 6.3-6.7 QD1 LEU 118 - H SER 111 far 0 93 0 - 6.5-6.7 QG1 VAL 88 - H SER 111 far 0 97 0 - 7.8-8.4 Violated in 7 structures by 0.03 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 3.7-3.9 1.8/1267=79, 3.0/1268=69...(11) HG2 GLN 59 - H GLU 413 far 0 78 0 - 8.8-9.5 QB GLU 90 - H GLU 113 far 0 98 0 - 9.9-10.1 Violated in 11 structures by 0.02 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.3-2.7 1.8/1266=68, 3820=67...(11) Violated in 0 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: * HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.3-2.5 1.8/3827=53, 4.1=47...(10) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 113 + H GLU 113 OK 94 96 100 98 3.5-3.6 1.8/1268=67, 3827=54...(12) HB3 PRO 112 + H GLU 113 OK 92 100 100 92 3.9-4.1 3.0/549=39, 4.3=37...(13) HB3 PRO 109 - H GLU 113 far 0 83 0 - 7.2-7.4 QB ALA 61 - H GLU 413 far 0 95 0 - 8.1-8.9 HB2 LEU 93 - H GLU 113 far 0 73 0 - 8.4-9.9 HG LEU 118 - H GLU 113 far 0 63 0 - 8.5-8.7 Violated in 20 structures by 0.23 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 62 + H GLU 413 OK 100 100 100 100 4.4-4.6 2.1/1274=77, 2.1/1275=73...(15) QB ALA 115 + H GLU 113 OK 97 97 100 100 4.7-5.1 3742/3.6=76, 3.1/543=69...(13) HB3 LEU 93 - H GLU 113 far 0 71 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: * QB ALA 116 + H GLU 113 OK 97 97 100 100 4.4-4.6 1663=96, 1623/3.0=87...(13) Violated in 0 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 - 6.7-7.6 QQG VAL 104 - H GLU 113 far 0 100 0 - 7.0-7.5 Violated in 20 structures by 1.42 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 12 93 13 - 6.6-7.3 QD1 LEU 87 - H GLU 113 far 0 63 0 - 9.2-9.5 Violated in 20 structures by 1.52 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 2.5-4.3 3837/2.9=78, 2.1/1275=71...(25) Violated in 0 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 62 + H GLU 413 OK 98 98 100 100 4.5-5.3 2316=94, 8213/2.9=83...(21) Violated in 5 structures by 0.10 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 1.9-2.5 2.5/1277=70, 3869=68...(12) HG2 GLU 85 - H GLU 114 far 0 78 0 - 7.8-9.7 HB2 PRO 58 - H GLU 414 far 0 85 0 - 8.1-8.3 QG GLN 107 - H GLU 114 far 0 68 0 - 8.5-9.0 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 2.4-2.5 3.5=59, 2.5/1276=44...(15) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.2-5.6 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.9-6.1 QB GLU 85 - H GLU 114 far 0 71 0 - 7.2-7.6 QB GLN 59 - H GLU 414 far 0 96 0 - 8.6-9.0 HB2 LEU 118 - H GLU 114 far 0 76 0 - 9.3-9.6 HB3 PRO 58 - H GLU 414 far 0 76 0 - 9.4-9.6 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 = 0.88: QD2 LEU 118 + H GLU 114 OK 88 89 100 99 5.0-5.3 3882/2.9=73...(9) QQG VAL 104 - H GLU 114 far 0 68 0 - 6.2-6.6 QG1 VAL 88 - H GLU 114 far 0 98 0 - 7.4-7.7 QD2 LEU 86 - H GLU 114 far 0 99 0 - 7.7-8.5 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.5-10.6 Violated in 20 structures by 0.58 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.74: * QD2 LEU 89 + H GLU 114 OK 74 76 100 97 5.1-5.7 1287/534=81...(5) QD1 LEU 65 - H GLU 414 far 0 99 0 - 8.6-9.1 Violated in 20 structures by 0.69 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.89: HB3 GLU 113 + H GLU 114 OK 89 100 100 90 3.2-3.5 3827/535=40, 4.6=40...(6) HB3 PRO 109 - H GLU 114 far 0 65 0 - 5.0-5.2 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.9-6.2 HG LEU 118 - H GLU 114 far 0 81 0 - 6.7-7.0 HB2 LEU 93 - H GLU 114 far 0 89 0 - 9.2-10.4 QB ALA 61 - H GLU 414 far 0 83 0 - 9.6-10.2 Violated in 4 structures by 0.01 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 4.1-4.5 3870=83, 2.5/3859=76...(12) HB2 PRO 58 - H ALA 415 far 0 96 0 - 7.1-7.3 HG2 GLU 85 - H ALA 115 far 0 92 0 - 9.3-11.1 Violated in 20 structures by 0.27 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 4.0-4.2 2.3/1283=52, 2.3/3704=46...(18) QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-2.4 3859=65, 1277/534=53...(18) HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.6-5.7 HB2 LEU 118 - H ALA 115 far 0 90 0 - 7.2-7.4 QB GLU 85 - H ALA 115 far 0 87 0 - 8.7-9.2 QB GLN 59 - H ALA 415 far 0 100 0 - 9.2-9.5 QB GLN 105 - H ALA 115 far 0 97 0 - 9.9-10.4 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 3.3-3.4 1.8/3704=63, 2.3/573=44...(18) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.5-5.8 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.8-5.9 HG LEU 96 - H ALA 115 far 0 71 0 - 9.0-9.5 QB ALA 61 - H ALA 415 far 0 99 0 - 9.1-9.6 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 2.0-2.2 3.1=78, 1691/565=31...(20) HG LEU 62 - H ALA 415 far 0 63 0 - 6.7-7.0 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 0.57 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 3.4-3.7 3917=98, 3937/3.0=65...(20) * QD1 LEU 118 + H ALA 115 OK 80 81 100 100 4.4-4.7 2.1/3917=71, 3942/3.0=60...(16) QD1 LEU 93 + H ALA 115 OK 61 73 98 86 4.0-5.6 2.1/3293=28, 3299=24...(12) QG1 VAL 88 - H ALA 115 far 0 100 0 - 7.6-7.8 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.9-8.5 QD2 LEU 86 - H ALA 115 far 0 81 0 - 8.6-9.4 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 = 0.69: * QD2 LEU 89 + H ALA 115 OK 69 76 95 96 3.9-5.2 1680/3.1=69, 979/565=42...(7) QD1 LEU 65 - H ALA 415 far 0 99 0 - 8.3-8.7 Violated in 20 structures by 0.65 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 415 OK 100 100 100 100 5.3-6.1 8310=99, 2.1/2312=55...(6) Violated in 20 structures by 0.77 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 5.1-5.7 1492/2.9=61, ~1485=58...(7) Violated in 20 structures by 0.72 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + H ALA 417 OK 99 100 100 99 5.1-5.4 2.3/1291=83...(5) HG2 GLU 114 + H ALA 117 OK 96 99 100 98 5.9-6.1 2.5/1292=86, 4.1/577=70...(4) Violated in 11 structures by 0.02 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.58: HG2 PRO 58 + H ALA 417 OK 58 83 100 70 5.3-5.5 1621/1659=39...(4) HB VAL 119 - H ALA 117 poor 20 60 33 - 4.6-6.8 HG3 GLU 114 - H ALA 117 far 0 60 0 - 6.9-7.1 HG3 GLU 113 - H ALA 117 far 0 89 0 - 7.1-7.6 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.6-10.8 Violated in 20 structures by 1.00 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.91: * QB GLU 114 + H ALA 117 OK 91 96 100 96 4.6-4.8 2.5/577=73, 3860/533=40...(9) HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.9-6.1 QB GLN 59 - H ALA 417 far 0 90 0 - 6.9-7.1 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.4-7.6 HG2 PRO 109 - H ALA 117 far 0 83 0 - 7.8-8.0 Violated in 20 structures by 0.64 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 118 + H ALA 117 OK 95 99 100 96 3.5-3.7 3912/574=79, 2.1/1297=45...(7) HB3 GLU 113 + H ALA 117 OK 50 98 65 78 5.4-5.8 3.0/575=62, ~1696=29...(4) HG LEU 122 - H ALA 117 far 0 99 0 - 8.2-9.1 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: 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 98 4.4-4.5 982/533=62, 4.7/1294=40...(11) HG LEU 62 - H ALA 417 far 0 99 0 - 6.5-6.9 Violated in 20 structures by 0.71 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 99 3.6-3.8 3916/574=82, 2.1/1293=50...(7) QD1 LEU 118 + H ALA 117 OK 54 63 100 85 4.8-5.1 4.9/574=59, 2.1/1293=50...(4) QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.4-7.8 QG1 VAL 88 - H ALA 117 far 0 100 0 - 9.2-9.5 QD1 ILE 100 - H ALA 117 far 0 73 0 - 9.8-10.3 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 = 0.53: * QG1 VAL 119 + H ALA 117 OK 53 65 100 80 3.6-5.8 8239/574=51, 3883/3.6=40...(4) Violated in 18 structures by 0.58 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.74: QD1 LEU 62 + H ALA 417 OK 74 100 75 99 6.3-7.0 1619/1659=89, 978/631=72...(5) Violated in 20 structures by 1.47 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 11 assignments used, quality = 0.96: QB ARG 123 + H ARG 123 OK 92 96 100 97 2.1-2.6 3.5=60, 2.5/3565=33...(13) HG LEU 122 + H ARG 123 OK 54 65 100 82 4.2-4.3 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) HB3 GLU 125 - H ARG 123 far 0 68 0 - 5.0-8.9 HB VAL 104 - H LEU 118 far 0 46 0 - 6.0-6.1 HG LEU 122 - H LEU 118 far 0 24 0 - 6.0-7.0 HB2 PRO 109 - H LEU 118 far 0 22 0 - 6.6-6.9 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.2-12.5 HG LEU 118 - H ARG 123 far 0 65 0 - 8.0-8.7 QB ARG 123 - H LEU 118 far 0 41 0 - 8.2-9.5 HB VAL 104 - H ARG 123 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 123 + H ARG 123 OK 98 100 100 99 2.6-4.6 2.5/4048=52, 3565=50...(11) HB2 LEU 122 + H ARG 123 OK 69 73 100 94 2.8-3.5 3.0/3985=43, 4.5=36...(11) HB3 ARG 124 - H ARG 123 far 0 71 0 - 5.1-6.6 HB ILE 100 - H ARG 123 far 0 98 0 - 6.7-7.6 HG2 ARG 103 - H ARG 123 far 0 98 0 - 7.3-10.0 HB2 LEU 122 - H LEU 118 far 0 28 0 - 7.4-8.4 HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.8-11.3 HG2 ARG 123 - H LEU 118 far 0 46 0 - 9.0-11.5 Violated in 1 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 4.1-4.9 3995/593=54, 933/3.6=50...(12) QD2 LEU 122 + H ARG 123 OK 96 98 100 98 4.7-5.0 934/3.6=59, 3991/593=47...(11) QD1 ILE 100 + H ARG 123 OK 90 100 100 90 3.9-4.9 4039/4048=52...(10) QG2 ILE 100 + H ARG 123 OK 35 76 88 52 4.5-5.2 ~4039=16, 1675/593=12...(7) QD1 LEU 122 - H LEU 118 poor 10 44 65 36 4.6-5.6 ~4004=26, ~528=14 QQG VAL 104 - H LEU 118 lone 7 46 88 17 4.8-5.2 3595/4.1=11, 1681/1689=6 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.4-7.4 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.6-6.9 QQG VAL 104 - H ARG 123 far 0 100 0 - 7.4-8.2 QD1 ILE 100 - H LEU 118 far 0 46 0 - 9.1-9.6 Violated in 7 structures by 0.03 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.99: * HB2 LEU 118 + H LEU 118 OK 99 100 100 99 3.5-3.5 4.1=57, 3.0/3912=48...(12) QB GLU 114 - H LEU 118 far 10 100 10 - 4.8-5.2 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.9-7.7 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.7-8.8 HG2 PRO 109 - H LEU 118 far 0 95 0 - 7.9-8.1 QB GLN 59 - H LEU 418 far 0 98 0 - 8.8-9.0 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.6-9.7 Violated in 20 structures by 0.10 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 117 + H LEU 118 OK 99 100 100 99 2.2-2.5 1694=97, 1695/574=68 QB ALA 117 - H ARG 123 far 0 46 0 - 8.2-8.5 HB2 LEU 96 - H ARG 123 far 0 24 0 - 9.3-10.2 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 10 assignments used, quality = 1.00: * QD2 LEU 118 + H LEU 118 OK 100 100 100 100 2.1-2.5 3916=84, 887/3.0=63...(16) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.5-3.6 2.1/3916=61, 3921=61...(14) QG2 ILE 100 - H ARG 123 poor 12 42 65 45 4.5-5.2 ~4039=13, 1675/593=12...(7) QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.6-6.9 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.6-8.6 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.8-7.8 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.8-8.8 QD2 LEU 118 - H ARG 123 far 0 46 0 - 8.4-8.9 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.8-12.5 HB3 LEU 96 - H LEU 118 far 0 98 0 - 10.0-10.3 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 1 assignment used, quality = 0.00: HB3 PHE 92 - H VAL 119 far 0 57 0 - 9.6-9.9 Violated in 20 structures by 4.31 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 - 9.9-10.2 Violated in 20 structures by 5.71 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 5.8-6.7 HG3 GLN 59 - H VAL 419 far 0 100 0 - 8.1-9.2 Violated in 20 structures by 1.86 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.89: * HB VAL 119 + H VAL 119 OK 89 90 100 98 2.3-3.6 3967=74, 2.1/1312=67...(10) HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.8-6.3 QG GLU 54 - H VAL 419 far 0 97 0 - 8.3-9.0 HG2 PRO 97 - H VAL 119 far 0 57 0 - 9.5-10.1 HG3 GLU 114 - H VAL 119 far 0 90 0 - 9.5-9.8 Violated in 11 structures by 0.23 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 3.1-3.5 1.8/1311=68, 4.1/531=42...(7) Violated in 7 structures by 0.04 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 3.9-4.2 1.8/1310=75, 4.5=46...(6) Violated in 20 structures by 0.53 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 2.0-3.7 3969=98, 2.1/1309=58...(13) Violated in 7 structures by 0.23 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 94 99 100 94 2.6-3.2 3.2/1310=47, 3921/531=45...(9) QD2 LEU 118 + H VAL 119 OK 92 97 100 95 3.7-3.9 887/3.6=48, 3916/531=47...(6) QG2 ILE 100 + H VAL 119 OK 39 71 83 67 4.3-4.8 1610/4.1=27...(6) QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.6-8.2 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 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 5.0-5.4 3319/1312=82...(10) Violated in 20 structures by 0.43 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 4.6-5.0 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 4.9-5.5 3968/597=67, 3.0/621=61...(4) HG2 PRO 58 - H GLY 421 far 0 99 0 - 6.3-6.7 QG GLU 54 - H GLY 421 far 0 100 0 - 7.5-8.7 Violated in 20 structures by 0.84 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.6-4.2 1324/592=81, 4003/2.5=66...(12) HG LEU 118 + H GLY 121 OK 94 100 100 94 5.6-5.8 888/619=56, 3.0/3909=47...(5) HB3 GLU 125 - H GLY 121 far 0 100 0 - 6.1-12.5 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.9-9.0 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 1 assignment used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 100 4.7-5.1 1326/592=83, 1885=39...(12) Violated in 20 structures by 0.53 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 5.1-5.4 1487/1493=62...(3) Violated in 20 structures by 0.53 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 4.1-5.3 2.1/1317=88, 4.3/597=77...(6) Violated in 11 structures by 0.10 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 122 + H GLY 121 OK 77 78 100 98 4.2-4.7 3.2/1319=56, 3995/592=54...(9) QD2 LEU 122 + H GLY 121 OK 74 76 100 97 4.8-5.5 3.2/1319=56, 4.8/592=49...(10) QG2 ILE 100 - H GLY 121 far 0 98 0 - 5.7-6.0 ! QD2 LEU 118 - H GLY 121 far 0 73 0 - 5.9-6.3 QD1 ILE 100 - H GLY 121 far 0 97 0 - 6.6-7.3 QQG VAL 104 - H GLY 121 far 0 85 0 - 7.1-7.4 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.4-9.8 Violated in 7 structures by 0.04 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 4.9-5.4 1493/592=76, 3.0/614=73...(4) Violated in 20 structures by 0.36 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 1.9-2.3 2.1/3995=46, 3.0/1326=44...(16) HB3 GLU 125 - H LEU 122 far 2 99 3 - 4.3-10.8 HB3 ARG 103 - H LEU 122 far 0 97 0 - 6.2-7.1 HG LEU 118 - H LEU 122 far 0 99 0 - 6.2-6.7 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 2.5-2.7 1.8/1327=49, 3.0/1324=45...(22) HG LEU 96 - H LEU 122 far 0 98 0 - 9.7-10.6 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 poor 16 100 23 73 4.4-5.2 3953/1328=24...(10) Violated in 20 structures by 0.38 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 4.1-5.3 3958/616=80, 2.1/3978=69...(8) Violated in 13 structures by 0.26 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 2.8-3.4 3995=74, 2.1/1324=68...(20) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 3.3-3.7 2.1/1324=68, 2.1/3995=55...(20) QG2 ILE 100 - H LEU 122 poor 15 76 20 - 4.6-5.0 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.1-6.2 QQG VAL 104 - H LEU 122 far 0 100 0 - 6.6-7.1 Violated in 1 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: * QG GLU 125 + H GLU 125 OK 94 96 100 98 2.3-4.2 2.5/1334=83, 4.5=81...(4) QG GLU 99 - H GLU 125 far 4 78 5 - 5.7-10.4 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.8-7.6 Violated in 1 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.2-3.8 3.8=100 QG PRO 126 + H GLU 125 OK 45 100 50 90 4.3-6.1 2.2/606=52, ~4082=40...(7) QB GLU 99 - H GLU 125 far 0 87 0 - 6.7-10.8 HB3 PRO 97 - H GLU 125 far 0 60 0 - 9.3-14.4 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 2.7-3.8 3.8=71, 2.5/1332=43...(4) HG LEU 122 - H GLU 125 far 0 99 0 - 5.8-10.1 HB3 ARG 103 - H GLU 125 far 0 97 0 - 8.7-13.6 Violated in 9 structures by 0.13 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 3.5-4.5 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 1.9-4.7 3.0/605=79, 4.7=73...(4) HG2 ARG 123 - H GLU 125 poor 20 100 20 - 3.7-8.7 HB2 LEU 122 - H GLU 125 lone 0 73 40 0 5.0-8.8 HB ILE 100 - H GLU 125 far 0 98 0 - 7.7-12.3 HG2 ARG 103 - H GLU 125 far 0 98 0 - 8.5-13.8 Violated in 16 structures by 0.24 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.35: HB3 GLU 125 + H ARG 124 OK 35 99 70 51 4.0-5.9 1334/589=51 HG LEU 122 - H ARG 124 far 0 99 0 - 5.8-6.4 HB3 ARG 103 - H ARG 124 far 0 97 0 - 9.4-10.6 Violated in 20 structures by 1.20 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.94: HB3 ARG 124 + H ARG 124 OK 92 96 100 97 2.5-3.9 4.0=70, 2.5/1339=53...(8) HG2 ARG 123 + H ARG 124 OK 25 97 38 69 4.7-5.9 4034/3.6=46, 4044/591=39 HB ILE 100 - H ARG 124 far 0 100 0 - 7.6-9.1 HG2 ARG 103 - H ARG 124 far 0 78 0 - 9.0-10.7 Violated in 7 structures by 0.04 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.79: * QG ARG 124 + H ARG 124 OK 79 81 100 98 2.0-4.0 4.5=68, 2.5/1338=58...(7) Violated in 1 structures by 0.00 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 4.2-5.6 4039/4.0=78, 3484/3.6=40...(4) * QD2 LEU 122 + H ARG 124 OK 65 98 100 67 5.5-5.9 3992/591=64, 4011/1337=5 QD1 LEU 122 + H ARG 124 OK 45 99 100 46 6.0-6.5 4021/3.6=29, 1302/609=24 QG2 ILE 100 - H ARG 124 far 4 76 5 - 6.4-7.3 QQG VAL 104 - H ARG 124 far 0 100 0 - 9.3-10.3 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 5.6-6.0 1789/315=74, 2.1/283=61...(13) Violated in 20 structures by 0.83 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.90: * QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 3.3-4.3 2.1/1224=83, ~3599=58...(9) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.4-7.2 QD1 LEU 45 - HE21 GLN 105 far 0 99 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 6 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 44 OK 77 83 100 93 4.5-4.8 685/124=63, 1875/3.6=50...(5) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 4.4-4.4 4.6=83, 3.0/721=75...(9) HB3 GLU 41 + H ARG 44 OK 64 83 98 80 5.0-5.8 3.0/128=67, 4.5/579=39 HG3 ARG 123 - H GLU 354 poor 11 55 20 - 5.3-8.1 QB ARG 48 - H ARG 44 far 0 99 0 - 6.4-7.2 HB2 LEU 86 - H ARG 44 far 0 97 0 - 9.6-10.1 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 97 1.9-2.8 101/2.9=73, 4.6=64...(7) HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.3-6.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.1-7.6 HG2 PRO 97 - H GLU 354 far 0 63 0 - 7.8-8.8 HB VAL 119 - H GLU 354 far 0 81 0 - 8.4-10.0 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.1-9.3 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 6 assignments used, quality = 1.00: HH2 TRP 72 + HE ARG 48 OK 100 100 100 100 3.6-4.8 134=100, 1982/2.5=32...(4) QE PHE 47 + HE ARG 48 OK 68 71 100 96 2.4-3.9 2.2/1346=71, ~1981=48...(6) HZ2 TRP 72 + HE ARG 48 OK 43 60 85 83 5.2-6.5 2.5/134=73, ~1982=21...(4) HH2 TRP 72 - HE ARG 348 far 0 100 0 - 7.3-8.5 QE PHE 47 - HE ARG 348 far 0 71 0 - 8.1-9.2 HZ2 TRP 72 - HE ARG 348 far 0 60 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.43: HZ PHE 47 + HE ARG 48 OK 43 83 100 52 4.4-5.2 ~1982=25, 2.2/1345=25, ~1988=13 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.8-9.8 HZ PHE 47 - HE ARG 348 far 0 83 0 - 8.9-10.2 Violated in 13 structures by 0.12 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 48 - HE ARG 348 far 0 100 0 - 7.3-8.5 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 7 assignments used, quality = 0.97: * QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.0 3.2=100 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.2-9.4 QG ARG 48 - HE ARG 348 far 0 97 0 - 7.6-10.2 HG LEU 45 - HE ARG 48 far 0 95 0 - 8.1-10.3 QB ALA 95 - HE ARG 348 far 0 90 0 - 8.8-9.7 QG ARG 46 - HE ARG 48 far 0 85 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 48 + HE ARG 48 OK 100 100 100 100 3.8-4.0 4.3=100 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 8.2-9.3 QB LEU 84 - HE ARG 348 far 0 78 0 - 8.6-9.8 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 8.6-10.1 QB ARG 48 - HE ARG 348 far 0 100 0 - 8.7-10.9 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HE ARG 48 OK 100 100 100 100 3.9-4.5 1173/2.5=96, 6.3=60...(5) Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 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 2.8-3.4 225/2.6=78, 2.1/1356=74...(21) ?HB3 LEU 73 - HE1 TRP 72 far 4 89 5 - 6.0-6.2 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 4 assignments used, quality = 0.99: * QD2 LEU 86 + HE1 TRP 72 OK 99 99 100 100 1.9-2.1 2.1/1355=74, 224/2.6=73...(16) ?HB3 LEU 73 - HE1 TRP 72 far 5 99 5 - 6.0-6.2 QG2 VAL 77 - HE1 TRP 72 far 0 98 0 - 8.2-8.8 QG1 VAL 88 - HE1 TRP 72 far 0 92 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1357 from n15no.peaks (1.35, 10.32, 129.30 ppm; 5.01 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 86 + HE1 TRP 72 OK 97 97 100 100 2.2-2.7 3.2/1355=74, 3.2/1356=73...(22) HB3 LEU 89 + HE1 TRP 72 OK 68 93 100 74 5.4-5.8 ~189=57, 191/2.8=38 ?HB3 LEU 73 - HE1 TRP 72 lone 10 81 100 13 6.0-6.2 3053/1355=11, 3070/1358=1 Violated in 0 structures by 0.00 A. Peak 1358 from n15no.peaks (1.78, 10.32, 129.30 ppm; 4.94 A): 3 out of 12 assignments used, quality = 0.97: HB2 LEU 86 + HE1 TRP 72 OK 83 83 100 100 3.9-4.4 3.2/1355=72, 3.2/1356=72...(22) HG LEU 86 + HE1 TRP 72 OK 76 76 100 100 4.3-4.7 2.1/1355=85, 2.1/1356=85...(18) HB3 GLU 41 + HE1 TRP 72 OK 31 94 75 44 5.6-7.4 ~52=44 HG LEU 87 - HE1 TRP 72 far 0 69 0 - 7.0-7.5 HG2 ARG 78 - HE1 TRP 72 far 0 90 0 - 7.5-8.3 QE MET 83 - HE1 TRP 72 far 0 96 0 - 8.5-8.9 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 8.6-9.3 QB LEU 84 - HE1 TRP 372 far 0 61 0 - 9.0-9.8 HB3 ARG 74 - HE1 TRP 72 far 0 92 0 - 9.2-9.5 QB LEU 84 - HE1 TRP 72 far 0 61 0 - 9.2-9.6 HG LEU 87 - HE1 TRP 372 far 0 69 0 - 9.3-9.5 HB2 LEU 45 - HE1 TRP 72 far 0 61 0 - 9.6-10.0 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 poor 17 85 20 - 4.9-8.3 HB2 LEU 87 - HE1 TRP 72 far 0 58 0 - 7.3-7.8 HB VAL 88 - HE1 TRP 72 far 0 69 0 - 8.3-8.7 HB2 LEU 87 - HE1 TRP 372 far 0 58 0 - 8.6-9.0 Violated in 19 structures by 1.38 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 97 100 100 4.2-4.4 ~226=65, 3.0/263=61...(11) HB3 ARG 78 - HE1 TRP 72 far 0 87 0 - 7.8-8.3 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 = 0.95: QB ALA 43 + HE1 TRP 72 OK 95 98 98 100 6.3-6.6 1651/2.6=93, 1632/6.3=46...(10) QG ARG 74 - HE1 TRP 72 far 0 89 0 - 6.7-8.2 QG ARG 48 - HE1 TRP 72 far 0 89 0 - 6.9-7.5 HG LEU 45 - HE1 TRP 72 far 0 93 0 - 9.2-10.8 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 - 8.9-9.0 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 - 6.9-8.9 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 - 5.8-7.7 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): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 59 65 100 90 4.8-5.4 3.9/51=75, 2633/1631=37...(5) HA ARG 44 - HA PRO 40 far 10 100 10 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 2 out of 2 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 50 100 100 50 6.4-6.7 1508/4.8=30, 1502/4.8=27 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 2 assignments used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 4.1-4.1 3.6=100 HA2 GLY 110 - HA PRO 40 far 0 68 0 - 8.4-9.9 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 6 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.5-7.7 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 8.1-9.6 HB2 LEU 89 - QB PRO 40 far 0 100 0 - 8.9-9.5 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 9.6-12.4 HG3 GLU 114 - QB PRO 40 far 0 100 0 - 10.0-11.6 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 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.5-7.9 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 9.2-9.5 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 2.4-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.7-8.6 HG LEU 86 - HA GLU 41 far 0 97 0 - 8.4-9.1 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.5-4.2 4.2=98, 26/3.0=87...(6) Violated in 2 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 109 - HB2 GLU 41 far 0 100 0 - 7.6-9.8 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 - 8.5-10.2 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.9-11.4 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 2 assignments used, quality = 0.78: * HG2 GLU 41 + HB2 GLU 41 OK 78 100 100 78 2.7-3.0 3.0=65, 734/736=22, 22/3.0=21 QB GLN 107 - HB2 GLU 41 far 0 89 0 - 9.4-11.1 Violated in 20 structures by 0.37 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 HA PRO 109 - HB3 GLU 41 far 0 100 0 - 7.5-9.0 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.7-9.4 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 10.0-11.1 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 - 7.9-8.4 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 8.9-9.5 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 10.0-10.8 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 2 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-2.6 3.0=100 QB GLN 107 - HB3 GLU 41 far 0 89 0 - 9.9-10.9 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 61 96 100 63 3.6-3.8 33=35, 698/3.0=32...(6) 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 54 96 100 57 3.6-3.8 32=31, 3.0/698=27...(6) HA2 GLY 39 - QB ALA 42 far 0 100 0 - 4.7-4.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.7-8.6 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA ALA 43 + HA ALA 43 OK 100 100 - 100 * HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 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 far 5 94 5 - 4.2-5.5 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 HG LEU 45 - HA ALA 43 far 0 99 0 - 6.0-7.4 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.0-7.9 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.7-8.9 QG ARG 48 - HA ALA 42 far 0 92 0 - 8.1-9.0 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 2 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 OK 24 83 100 29 3.6-4.3 196/2504=25, ~800=6 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.8-6.7 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 97 2.2-2.5 3.0=88, 884/883=38...(10) QB ALA 115 - HB2 LEU 362 far 0 91 0 - 7.6-8.2 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 2.4-2.9 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 5.1-5.6 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.5-5.9 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.8-6.9 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 8.2-8.6 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 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.7-7.0 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.9-7.1 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 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 6.2-6.9 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.9-8.1 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 8.0-8.4 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.5-9.8 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 2.0-2.3 1167=95, 2.1/1170=71...(9) QG ARG 48 - HA ARG 46 far 0 60 0 - 6.1-6.9 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 2.9-3.6 1170=100, 2.1/52=88...(8) HB2 PHE 50 + HA ARG 46 OK 43 100 75 57 5.6-6.0 772/771=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 21 29 95 77 2.6-4.9 3455/1.8=30, 3548/3.0=29...(13) QA GLY 127 - HB3 ARG 103 far 3 54 5 - 4.1-18.9 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.7-6.8 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.5-8.0 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.5-8.7 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 6.0-6.8 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 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.3 2.9=100 HB2 PHE 47 + QB ARG 46 OK 60 85 100 71 4.3-4.5 4.0/677=34, 661/664=17...(8) QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.3 3.4=94, 3552/3.0=45...(14) HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.0-5.8 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 9.3-11.4 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.3-13.0 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 9.7-10.5 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 3.1-3.5 2013/2486=67...(6) QD ARG 46 + HA PHE 47 OK 75 85 100 89 6.0-6.6 ~677=56, 5.3/658=51...(6) Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 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 - 9.5-11.3 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 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.9-6.7 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.9-6.3 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 9.1-9.3 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 2.3-3.0 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 - 7.2-7.4 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 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 2.4-2.5 3.0=100 QD ARG 103 - HA GLU 99 far 2 74 3 - 4.6-7.8 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.4-7.7 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.4-8.2 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 8.2-8.2 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 2.4-2.5 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 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 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 6.5-6.8 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.8-9.5 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 2 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.4-2.4 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.4-2.4 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 8.7-8.9 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 5 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-2.6 3.0=100 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.5-8.7 QB ARG 123 - HA GLU 353 far 0 100 0 - 7.8-9.5 HB VAL 104 - HA ALA 117 far 0 96 0 - 8.9-9.0 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 3.3-3.3 3.4=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.6-6.6 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.96: * HA GLU 53 + QG GLU 53 OK 96 100 100 96 3.3-3.3 3.4=82, 2.9/801=39...(9) HA THR 56 - QG GLU 53 far 0 83 0 - 4.9-5.2 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.6-5.9 HA GLU 60 - QG GLU 53 far 0 97 0 - 7.5-7.7 Violated in 20 structures by 0.09 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 2.4-2.5 2.5=100 QB ARG 123 - QG GLU 353 far 0 100 0 - 8.6-9.9 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.8-7.0 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 9.1-10.0 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 2.3-2.5 3.4=78, 1344/2.9=38...(8) HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.7-6.9 HB VAL 119 - HA GLU 354 far 0 99 0 - 7.2-8.2 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.3-2.4 2.5=100 HD3 PRO 58 - QB GLU 54 poor 13 90 33 43 4.7-5.1 2154/2.1=22...(4) QA GLY 128 - QB GLU 354 far 5 99 5 - 2.9-14.2 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 6.6-7.5 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 8.4-12.8 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 HB VAL 119 - QB GLU 354 far 0 99 0 - 7.1-8.5 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 7.2-8.2 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.4-7.8 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 62 97 100 65 3.7-3.7 2119/3.6=21, 112/2106=21...(6) HA THR 56 + QB ALA 55 OK 50 68 100 73 4.0-4.0 3.0/1707=29, 3.6/826=21...(10) 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...(16) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 7.6-8.1 Violated in 20 structures by 0.21 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...(16) Violated in 20 structures by 0.12 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...(15) HA ALA 55 - HB THR 56 far 0 68 0 - 5.4-5.5 HA GLU 53 - HB THR 56 far 0 83 0 - 5.9-6.1 Violated in 18 structures by 0.02 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 - 6.6-7.8 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 2 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 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 2 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 - 6.5-7.0 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 27 98 28 100 3.7-5.5 2.1/2131=52, 2.1/2133=40...(17) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.0-7.5 HB2 LEU 89 - HB2 PRO 358 far 0 100 0 - 9.9-11.3 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 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 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 92 98 98 96 3.3-4.3 2.1/2140=40, 2.1/2139=33...(17) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.5-6.0 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 9.3-9.6 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 2.3-2.4 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.8-6.0 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 6.4-6.8 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.1-9.5 QB GLU 85 - HA GLN 359 far 0 95 0 - 9.6-10.4 QG GLU 90 - HA ARG 46 far 0 27 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 3.1-3.6 2204=97, 1.8/2203=80...(9) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 8.9-9.0 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 HA PRO 112 - QB GLN 359 far 0 73 0 - 9.2-9.5 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.3-9.8 HA ALA 115 - QB GLN 359 far 0 85 0 - 9.9-10.1 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 2.2-2.4 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-2.5 3.0=86, 1.8/1323=43...(18) * QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.2-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 68 90 100 75 3.8-3.9 2212/2.9=33, 897/389=24...(7) QB GLN 71 - HA GLU 67 far 0 79 0 - 6.1-6.3 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 7.4-7.8 QG GLU 53 - HA GLU 60 far 0 65 0 - 7.5-7.7 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.5-7.7 QB GLU 85 - HA GLU 367 far 0 91 0 - 8.4-9.2 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.5-8.8 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 9.7-10.3 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 4 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.8 1.8/2226=72, 138/3.0=67...(15) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.4-7.7 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 7.7-9.1 HG2 GLU 76 - HA GLU 67 far 0 72 0 - 9.5-10.8 Violated in 18 structures by 0.21 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 2.4-2.5 3.0=94, 1323/1.8=45...(17) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.2-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 5.4-6.1 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 7.4-7.8 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.5-7.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.5-8.8 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 9.8-10.4 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 5 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...(16) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 6.2-7.7 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 7.5-7.9 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 7.7-8.7 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.3-10.3 Violated in 14 structures by 0.08 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 - 5.3-5.4 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 6.3-6.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.6-8.4 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 9.4-10.4 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.4-9.7 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.8-10.9 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 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA LEU 62 + HA LEU 62 OK 100 100 - 100 * HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 * HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-3.0 3.0=100 QB LEU 84 - HA LEU 362 far 0 100 0 - 8.5-8.9 HG LEU 89 - HA LEU 45 far 0 60 0 - 9.1-10.6 HG LEU 89 - HA LEU 362 far 0 81 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 62 + HA LEU 62 OK 100 100 100 100 3.7-3.7 3.7=76, 884/3.0=57...(19) * HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-2.9 3.0=100 QB ALA 115 - HA LEU 362 far 0 96 0 - 7.8-8.1 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 1.9-2.7 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 1.9-2.6 4.0=66, 888/3.0=50...(30) HB3 ARG 44 + HA LEU 45 OK 38 79 100 48 3.9-4.0 152/3.0=18, ~692=16...(4) QD1 LEU 73 - HA LEU 45 far 0 82 0 - 9.0-10.3 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 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 OK 60 89 75 90 4.8-5.4 3837/3.1=42, 8156/3.1=29...(10) HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.9-8.1 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 8.7-9.1 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 2.2-2.5 3.0=88, 884/883=38...(10) QB ALA 115 - HB2 LEU 362 far 0 96 0 - 7.6-8.2 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 3.0-3.2 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 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.4-2.7 3.2=100 HB3 ARG 44 + HB2 LEU 45 OK 63 98 100 64 4.2-4.7 4.6/685=41, 147/3.0=18...(4) QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.1-9.9 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 3.8-3.9 2.9/911=33, 2062=22...(12) HA GLU 114 + QB ALA 117 OK 32 55 100 58 2.9-3.2 577/3.1=24, 2062=18...(6) HD2 PRO 58 - QB ALA 417 far 0 59 0 - 7.1-7.4 HA GLU 85 - QB ALA 363 far 0 63 0 - 8.7-9.0 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.7-9.0 HA TYR 52 - QB ALA 63 far 0 100 0 - 9.6-10.1 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 8 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 67 + HA GLN 64 OK 37 60 90 69 4.0-4.8 1.8/2454=29, 2.5/2466=23...(8) QG GLU 54 - HA TYR 52 far 0 53 0 - 5.6-6.1 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.6-8.0 HB VAL 119 - HA TYR 352 far 0 62 0 - 8.7-9.8 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 9.2-9.4 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.3-9.6 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.4-3.5 1.8/1339=78, 4.1=65...(20) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 7.9-8.5 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 6.1-6.1 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 6.2-6.7 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-2.6 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 2.8-2.9 2.1/793=81, 4.3=76...(15) QD2 LEU 68 + HA LEU 65 OK 89 98 100 91 4.7-4.8 2.1/2378=73...(7) QD2 LEU 87 - HA LEU 365 far 0 76 0 - 8.1-8.3 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 1.9-3.9 2.1/793=77, 4.1=75...(17) QD1 LEU 87 - HA LEU 365 far 0 93 0 - 5.8-6.1 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.0-9.7 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 9.4-11.2 Violated in 20 structures by 0.11 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.0-2.0 793=100, 2.1/167=64...(16) Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 6.8-7.1 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.9-10.3 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 - 8.9-9.4 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 2.5-2.5 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 7.1-7.2 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 8.4-8.6 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.5-10.4 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 2.2-2.2 3.2=100 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 6.0-6.2 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 7.5-9.4 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 8.4-9.7 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 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.5-2.6 3.0=100 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.8-9.1 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.6-6.8 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 7.2-7.3 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 9.8-10.2 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 2.4-2.5 3.2=100 QD1 LEU 87 + HB3 LEU 365 OK 36 93 100 38 4.7-4.9 318/315=18, 304/302=16 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 7.4-9.1 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 7.7-9.0 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 2.3-2.4 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 4 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 - 7.8-8.3 QB ARG 66 - HA GLU 413 far 0 58 0 - 7.9-8.5 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.3-3.4 3.4=100 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.9-8.7 QG ARG 66 - HA GLU 413 far 0 58 0 - 8.1-9.1 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.1-9.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 9.2-9.7 QB ALA 95 - HA GLU 113 far 0 40 0 - 9.5-10.1 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 5 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 4.5-5.0 1290=73, 1.8/1292=73...(13) HA CYS 69 + HA ARG 66 OK 63 65 100 96 5.8-6.1 3.0/2541=67, 3.0/2546=62...(8) HB2 PHE 92 - HA GLU 113 far 0 50 0 - 7.0-7.7 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 7.9-8.2 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 8.7-12.2 Violated in 3 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 63 85 98 76 4.6-5.1 4.0/8302=42, 211/941=26...(5) HD3 PRO 112 - QB ARG 366 far 0 99 0 - 7.5-8.0 HA GLU 113 - QB ARG 366 far 0 100 0 - 7.9-8.5 HA LYS 80 - QB ARG 366 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 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 - 8.4-9.2 QG ARG 74 - QB ARG 66 far 0 100 0 - 9.0-9.6 QB ALA 95 - QB ARG 366 far 0 81 0 - 9.5-9.7 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.8-10.5 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 3 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-3.3 3.3=100 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.1-7.4 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.2-7.5 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 6 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 2.5-3.5 2226=62, 1.8/2227=41...(15) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.4-7.7 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 7.7-9.1 HG2 GLU 76 - HA GLU 67 far 0 95 0 - 9.5-10.8 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.5-10.2 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 3.2-3.5 3.9=76, 2468/3.0=47...(8) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.8-7.3 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.3-7.4 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 7.5-8.5 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 8.0-8.1 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 3.0-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 53 78 100 68 3.8-4.2 2.5/2488=40, 3.4/2516=35...(4) HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.1-6.3 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 2.5-2.5 2.1/196=80, 2.1/195=71...(12) QG PRO 38 - HA LEU 68 far 0 99 0 - 8.1-9.8 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 3.8-3.8 2.1/196=78, 806=74...(11) Violated in 20 structures by 0.14 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 2.3-2.5 809=60, 2.1/195=55...(13) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.8-7.8 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 3.0-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 0 83 0 - 6.7-7.5 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 8.7-9.1 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 1 assignment used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.6-2.6 3.0=100 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 2.1-2.2 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 3.1-3.2 3.2=100 HG LEU 65 + HB2 LEU 68 OK 52 98 98 54 4.9-5.0 305/301=23, 317/2520=16...(6) 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 2.4-2.4 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 6.9-7.3 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.9-9.2 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.4-2.4 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 8.7-9.6 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 2.5-2.5 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 8.1-9.1 HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.9-8.2 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 8.2-8.6 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.4 2.5=100 QG PRO 75 + HA ARG 70 OK 83 99 100 85 4.2-4.7 2.2/2688=43, 2.2/2687=43...(8) QB GLU 76 - HA ARG 70 far 0 96 0 - 7.1-7.5 QB GLN 82 - HA ARG 70 far 0 83 0 - 9.7-10.2 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 3.3-3.4 1.8/1193=71, 4.1=70...(15) ?HB3 LEU 73 + HA ARG 70 OK 40 59 85 80 4.9-5.2 997/314=69, 2682/2687=20 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.5-7.7 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 9.1-10.1 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 9.1-9.4 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 4.1-4.1 3.0/1193=56...(14) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.7-5.9 Violated in 20 structures by 0.40 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 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.1 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.2-6.3 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.6-7.8 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.4-10.2 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 5 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.3-2.4 2.5=100 QB GLU 85 - HA GLN 82 poor 18 45 100 39 2.3-2.9 4.0/381=14, 3042/2.9=13...(4) HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.3-5.6 QB GLU 67 - HA GLN 71 far 0 85 0 - 7.2-7.5 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 8.6-8.9 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 2.6-2.9 1355=100, 271/2.9=59...(9) HA ARG 44 - HA GLN 71 far 0 65 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.4 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 7.3-7.7 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.6-9.1 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 9.3-9.9 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB GLN 71 + QB GLN 71 OK 100 100 - 100 * HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 3.0-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-2.3 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 3.0-3.0 3.0=100 * QB PRO 40 + HA TRP 72 OK 42 65 100 64 2.2-2.6 220/50=29, 1629/1632=16...(7) HA ARG 44 + HA TRP 72 OK 41 57 100 72 5.1-5.6 ~2643=22, 1842/4.6=18...(11) HD3 ARG 78 - HA TRP 72 far 0 98 0 - 7.4-9.2 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.3-2.3 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 40 57 100 69 2.9-3.3 ~2643=24, 1842/3.9=18...(10) QB PRO 40 + HB2 TRP 72 OK 36 65 100 55 3.8-4.1 220/3.9=25, ~10=12...(6) HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 8.8-10.8 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 9.9-10.8 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 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 3.0-3.0 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 89 92 100 97 2.4-2.5 239=46, 752/3.0=43...(9) 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 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.5-3.0 4.3=94, 2.1/1783=89...(34) ?HB3 LEU 73 + HA LEU 73 OK 84 98 100 86 2.4-2.5 754/3.0=42, 1931/1783=40...(5) QD1 LEU 89 - HA LEU 73 far 0 73 0 - 8.9-10.4 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 3.5-4.0 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 22 39 100 56 2.4-2.5 1777/1783=17, 755/3.0=15...(8) QD1 LEU 73 - HA LEU 373 far 0 100 0 - 8.1-9.5 HB3 ARG 44 - HA LEU 73 far 0 93 0 - 8.3-8.9 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 2.4-3.4 1783=100, 2.1/1922=53...(34) QD2 LEU 73 - HA LEU 373 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.55 A): 2 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 90 92 100 98 2.4-2.5 235=47, 3.0/752=44...(9) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 7.1-7.3 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 2.6-2.9 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 84 92 100 92 2.7-3.0 2.1/1920=43, 1910=43...(7) ?HB3 LEU 73 + HB2 LEU 73 OK 84 98 100 86 1.8-1.8 1931/3.2=39, 236/3.0=36...(5) Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 7 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 2.6-3.1 1920=46, 2.1/243=41...(7) ?HB3 LEU 73 + HB2 LEU 73 OK 20 39 100 51 1.8-1.8 1777/3.2=17, 237/3.0=14...(6) QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 8.1-9.2 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 9.8-10.3 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 2.8-3.1 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 87 89 100 98 2.0-2.2 1072/1076=55...(9) QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 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 - 6.9-8.3 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 9.3-10.3 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 72 100 100 73 5.3-5.4 1731/2694=43...(5) QB GLN 82 - HA PRO 75 lone 0 96 90 0 5.2-5.8 QB ARG 70 - HA PRO 75 far 0 99 0 - 7.8-8.5 QG PRO 75 - HA PRO 375 far 0 100 0 - 8.2-9.7 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 9.3-10.2 QB GLN 82 - HA PRO 375 far 0 96 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 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 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.48 A): 1 out of 8 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.6-4.8 QB GLN 82 - QB PRO 75 far 0 96 0 - 6.0-6.6 QB ARG 70 - QB PRO 75 far 0 99 0 - 6.3-7.2 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 6.3-7.1 QB GLN 82 - QB PRO 375 far 0 96 0 - 6.6-7.4 QG PRO 75 - QB PRO 375 far 0 100 0 - 6.9-8.5 QB GLU 76 - QB PRO 375 far 0 100 0 - 9.9-11.3 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 5 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 52 4.2-4.2 ~310=14, 1010/3.0=14...(7) QB GLN 82 - HA GLU 76 far 0 99 0 - 8.5-9.2 QB ARG 70 - HA GLU 76 far 0 96 0 - 8.8-9.1 HB2 GLU 81 - HA GLU 376 far 0 76 0 - 9.7-10.7 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 2 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 67 - QB GLU 76 far 0 85 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.4-2.5 3.0=100 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 2.1-2.4 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 3.2-3.2 3.2=85, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.4-10.3 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 3.2-3.2 3.2=85, 2.1/672=63...(9) * QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.1-2.4 672=89, 2763/3.0=33...(8) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.4-10.3 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 2.4-2.5 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.5-7.9 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.68 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 - 8.3-9.5 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 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 3.0-3.0 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 2.2-2.9 3.8=82, 2816/3.0=67...(14) QE MET 83 + HA ARG 78 OK 98 100 100 98 4.1-4.5 1645/3.0=67, 1647/2.9=55...(14) HB3 ARG 74 - HA ARG 78 far 0 60 0 - 5.5-6.4 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.6-8.8 QD LYS 80 - HA ARG 378 far 0 65 0 - 8.0-8.7 HB2 LEU 86 - HA ARG 78 far 0 100 0 - 8.5-9.0 QE MET 83 - HA ARG 378 far 0 100 0 - 9.7-10.4 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 3.6-4.7 5.0=90, 2807/3.0=84...(14) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.0-3.9 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 3.0-3.0 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): 3 out of 11 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.9 3.0=100 QE MET 83 + HB2 ARG 78 OK 100 100 100 100 2.7-3.1 1645/1.8=97, 1647/4.1=49...(11) HB3 ARG 74 + HB2 ARG 78 OK 20 60 100 34 4.2-4.9 2672/4.1=28, 2791/3.0=6, ~1269=1 QD LYS 80 - HB2 ARG 378 far 0 65 0 - 6.6-7.8 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.7-8.3 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 6.8-7.1 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 7.8-8.1 QE MET 83 - HB2 ARG 378 far 0 100 0 - 8.1-8.9 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 8.4-9.0 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.1-4.2 4.0=100 HE2 LYS 80 + HB2 ARG 78 OK 21 87 95 26 5.9-7.0 2784/1.8=21, 2869/277=5 HE2 LYS 80 - HB2 ARG 378 far 0 87 0 - 8.9-9.6 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 2.9-3.7 4.0=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.9-9.2 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 2.9-3.0 3.0=100 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 7.1-8.2 QB ARG 66 - HA LYS 380 far 0 96 0 - 9.8-10.3 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 3.2-3.4 1.8/730=74, 4.2=72...(11) HG2 LYS 80 - HA LYS 380 far 5 100 5 - 5.0-7.5 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-3.7 289/3.0=65, 2.5/730=62...(20) QD LYS 80 + HA LYS 380 OK 87 100 95 92 3.9-5.4 741=30, 2878/3.0=23...(16) QB LEU 84 - HA LYS 80 far 0 93 0 - 6.1-6.6 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.8-8.8 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 8.4-8.6 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 9.0-10.0 QB LEU 84 - HA LYS 380 far 0 93 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.0-3.6 4.1/730=66, 4.1/283=66...(20) HE2 LYS 80 + HA LYS 380 OK 99 100 100 99 4.1-4.9 727=50, 2.5/284=41...(18) HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.9-3.0 3.0=100 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.1-8.2 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 6.4-9.3 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 6 assignments used, quality = 0.99: * QD LYS 80 + HB2 LYS 80 OK 99 100 100 99 2.0-3.4 3.4=78, 2.5/2864=36...(20) QD LYS 80 - HB2 LYS 380 far 0 100 0 - 5.1-6.2 QB LEU 84 - HB2 LYS 80 far 0 93 0 - 6.4-7.4 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 7.9-9.8 Violated in 18 structures by 0.16 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.29 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 3.6-5.2 5.0=100 HE2 LYS 80 + HB2 LYS 380 OK 100 100 100 100 4.7-6.1 2871/1.8=49, 2880/3.3=44...(23) HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 QG PRO 75 - HA GLU 381 lone 0 65 100 0 3.2-3.9 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.3 QB GLU 76 - HA GLU 381 far 0 76 0 - 7.2-8.3 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 2 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.7-3.8 2906=96, 1.8/2907=78...(14) QG GLN 82 - HA GLU 81 far 0 63 0 - 5.3-6.2 HG2 GLU 85 - HA GLU 81 far 0 65 0 - 5.9-7.7 HG2 GLU 76 - HA GLU 381 far 0 57 0 - 8.1-9.9 Violated in 13 structures by 0.04 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.7-6.0 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 6.3-6.5 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.8-7.0 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 * HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 5 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 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.9-9.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.1-9.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.8-10.7 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 10 assignments used, quality = 1.00: HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 3.0-3.0 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) HG2 GLU 114 - HB2 GLU 113 poor 12 37 100 33 3.2-3.7 1276/4.6=20, 3871/4.1=11 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.8-5.8 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.9-6.7 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 6.2-8.2 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.8-7.1 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 8.1-9.6 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.7-8.9 HG2 GLU 76 - HB2 GLU 381 far 0 57 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-2.4 3.0=100 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.3-8.0 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.3-7.4 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 9 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 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 4.5-5.1 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.7-5.9 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 6.0-6.2 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 6.0-6.5 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 6.5-7.0 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 7.2-8.3 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 * HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 GLU 76 - HB2 ARG 74 poor 19 43 45 - 4.2-4.9 HG2 GLU 114 - HB3 GLU 113 poor 10 25 100 42 3.9-4.2 1276/1280=27...(4) QG GLN 82 - HB3 GLU 81 far 0 63 0 - 5.0-6.4 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 6.6-8.5 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.0-9.2 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 7.2-8.2 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.9-8.2 HG2 GLU 76 - HB3 GLU 381 far 0 57 0 - 8.6-10.4 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 9.3-10.7 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 11 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.4-2.5 2.5=100 HB2 GLU 81 + HA GLN 82 OK 78 92 100 85 4.5-4.6 ~1062=31, 2922/2.9=26...(12) QB ARG 70 + HA GLN 71 OK 33 43 100 78 3.9-4.2 276/2.9=56, ~285=22...(6) HG LEU 93 - HA LEU 89 poor 11 82 68 20 3.9-6.7 3263/4.1=13, 2.1/3278=5, ~853=3 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.1-8.0 QG PRO 75 - HA GLN 71 far 0 53 0 - 7.1-7.7 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.4-7.9 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.6-7.9 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.7-8.2 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 9.0-9.6 QB ARG 70 - HA GLN 382 far 0 83 0 - 9.3-9.9 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 = 0.96: QG GLN 82 + HA GLN 82 OK 90 100 100 90 2.2-2.7 3.5=76, 1056/2.9=40...(4) * HG3 GLN 71 + HA GLN 71 OK 55 59 100 94 2.8-3.0 4.2=44, 272/2.9=43...(8) HG2 GLU 81 - HA GLN 82 poor 18 63 38 76 4.0-5.1 2911/2.9=18, 308/2.5=16...(11) QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.2 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 8.5-9.1 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.3-10.0 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 2.4-2.5 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 2 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 43 63 98 71 3.9-4.7 2911/3.5=17...(11) Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HA MET 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 83 - HA MET 383 far 0 100 0 - 6.0-6.6 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.3-7.5 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 2.7-3.1 3.9=100 HG2 MET 83 - HA MET 383 far 0 100 0 - 6.7-7.2 HB2 CYS 69 - HA MET 83 far 0 99 0 - 8.1-8.4 HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.2-8.6 HB2 CYS 69 - HA MET 383 far 0 99 0 - 8.9-9.4 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 3.0-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 6.0-6.6 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): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.9-3.0 2.9=100 HG2 MET 83 + HB2 MET 383 OK 96 100 100 96 4.1-4.6 2943=44, 2945/1.8=42...(15) HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.1-8.8 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.15 A): 1 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 ?HB3 LEU 73 - HA LEU 384 poor 7 28 25 - 4.6-5.1 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.9-5.0 QE MET 83 - HA LEU 384 far 0 87 0 - 7.0-7.6 QE MET 83 - HA LEU 84 far 0 87 0 - 7.1-7.2 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 7.3-7.7 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 7.3-8.0 QD LYS 80 - HA LEU 84 far 0 93 0 - 8.1-9.7 QB LEU 84 - HA LEU 384 far 0 100 0 - 8.9-9.7 QD LYS 80 - HA LEU 384 far 0 93 0 - 9.0-10.8 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 8 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.6 321/2.5=77, 812=72...(13) HG LEU 87 + HA LEU 84 OK 96 97 100 98 2.5-2.8 2.1/3123=62, 3128=37...(16) HG LEU 86 - HA LEU 84 far 0 95 0 - 6.3-6.5 HG LEU 87 - HA LEU 384 far 0 97 0 - 7.5-8.2 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 8.1-8.5 HG LEU 84 - HA LEU 384 far 0 100 0 - 8.1-10.0 HG LEU 86 - HA LEU 384 far 0 95 0 - 9.3-9.7 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.8-10.2 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 1.9-3.9 816=74, 2994/2.5=57...(15) QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 3.1-3.4 3123=76, 3117/2.5=55...(13) QD1 LEU 84 - HA LEU 384 far 0 100 0 - 6.5-9.5 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 7.4-8.1 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.4-8.8 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 9.3-10.0 Violated in 7 structures by 0.02 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 5 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 - 6.1-6.6 HA LEU 62 - QB LEU 384 far 0 87 0 - 8.5-8.9 HA LEU 84 - QB LEU 384 far 0 100 0 - 8.9-9.7 HA LYS 80 - QB LEU 384 far 0 65 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 9 assignments used, quality = 0.99: HG LEU 84 + QB LEU 84 OK 99 100 100 99 2.1-2.5 2.5=90, 2.1/2994=43...(15) HG LEU 87 - QB LEU 84 far 0 97 0 - 4.1-4.4 HG LEU 86 - QB LEU 84 far 0 95 0 - 6.3-6.6 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 7.1-7.5 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 8.5-9.2 HG LEU 87 - QB LEU 384 far 0 97 0 - 8.9-9.6 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 9.0-9.6 HG LEU 84 - QB LEU 384 far 0 100 0 - 9.1-10.9 HG LEU 86 - QB LEU 384 far 0 95 0 - 9.6-10.4 Violated in 3 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 2.0-2.6 2.5=100 QD1 LEU 87 + QB LEU 84 OK 99 100 100 99 3.6-4.0 3117=85, 3123/2.5=45...(19) QD1 LEU 84 - QB LEU 384 far 0 100 0 - 7.3-9.9 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 7.4-7.6 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 8.5-9.2 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 5.6-6.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.6-8.8 QB GLU 67 - HA GLU 385 far 0 100 0 - 8.7-8.9 QG GLU 90 - HA GLU 85 far 0 89 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.4-3.3 1389=72, 1.8/326=70...(7) HB2 LEU 89 - HA GLU 85 far 0 99 0 - 5.8-6.1 Violated in 2 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.98: * HG2 GLU 85 + HA GLU 85 OK 98 100 100 98 2.0-2.9 1390=79, 1.8/325=71...(5) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 8.3-9.2 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 2.2-2.5 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 7.5-8.5 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.6-10.1 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 - 5.7-6.9 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 99 2.4-3.8 3544=63, 2.5/3552=42...(17) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.8-6.9 QE MET 83 - HA LEU 86 far 0 98 0 - 8.3-8.5 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 8.5-9.2 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.1-9.5 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 2.1/827=74, 3075/3.0=47...(16) HG2 ARG 103 + HA ARG 103 OK 38 38 100 99 2.3-4.0 1.8/3544=64, 4.2=49...(16) HG3 PRO 112 - HA LEU 86 poor 5 90 25 22 4.2-5.4 3813/3088=21, ~3754=1 HG LEU 87 - HA LEU 86 far 0 100 0 - 5.3-5.4 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 7.9-9.8 HB ILE 100 - HA ARG 103 far 0 65 0 - 8.0-8.2 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.3-9.5 HG LEU 84 - HA LEU 386 far 0 95 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.8-3.9 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): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-2.3 827=100, 2.1/825=42...(14) QD1 LEU 122 + HA ARG 103 OK 27 49 78 72 4.2-4.7 4007/3552=21...(14) QD2 LEU 122 - HA ARG 103 poor 17 47 55 67 4.1-5.2 3546/3552=16...(12) QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.6-4.7 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.7-5.9 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.8-5.9 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.5-7.9 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.1-8.3 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.4-10.2 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 3.0-3.0 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 8 assignments used, quality = 0.98: * HG LEU 86 + HB2 LEU 86 OK 96 100 100 96 2.4-2.6 3.0=78, 337/3.0=25...(13) HG LEU 87 + HB2 LEU 86 OK 54 100 100 54 4.0-4.1 3100/3084=20...(8) HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.6-7.7 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 6.7-7.7 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 6.8-9.5 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 7.6-8.0 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 9.4-11.4 HB3 ARG 74 - HB2 LEU 86 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-2.4 3.2=100 ?HB3 LEU 73 - HB2 LEU 86 lone 14 90 100 15 4.5-4.9 3047/1.8=7, 2974/2976=7 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 3.2-3.2 3.2=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.2-7.2 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.5-2.5 3.0=100 HB VAL 88 + HA LEU 87 OK 99 100 100 99 5.6-5.6 3160/3.5=77, 1092/377=56...(7) HB2 LEU 87 + HA LEU 387 OK 99 100 100 99 5.0-5.5 350=49, 1.8/835=45...(13) HG2 GLU 41 - HA LEU 87 far 0 97 0 - 9.1-13.0 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 9 assignments used, quality = 0.99: HG LEU 87 + HA LEU 87 OK 99 100 100 99 3.6-3.7 2.1/348=60, 4.2=57...(15) HG LEU 86 - HA LEU 87 far 0 100 0 - 6.5-6.6 HG LEU 87 - HA LEU 387 far 0 100 0 - 7.0-7.3 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.0-7.3 QB ARG 48 - HA LEU 87 far 0 68 0 - 8.0-8.5 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 8.3-8.6 HG LEU 84 - HA LEU 87 far 0 97 0 - 8.4-9.8 HG LEU 84 - HA LEU 387 far 0 97 0 - 8.9-11.6 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.2-9.9 Violated in 20 structures by 0.15 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.82 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.6-3.6 3.9=94, 2.1/347=76...(16) QD1 LEU 87 - HA LEU 387 far 5 100 5 - 5.3-5.8 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.4-6.6 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 7.0-9.1 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 7.5-7.8 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 7.6-10.2 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 4.0-4.0 3.9=100 QD2 LEU 87 + HA LEU 387 OK 98 100 100 98 4.0-4.3 847=48, 3113/3.0=33...(13) HG LEU 65 - HA LEU 387 far 0 76 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-2.5 3.0=100 HA LEU 87 + HB2 LEU 387 OK 97 100 100 97 5.0-5.5 835/1.8=40, 847/3.2=39...(13) 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 9 assignments used, quality = 1.00: HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 5.8-6.4 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 7.1-7.6 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 7.2-9.2 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 7.7-8.3 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 8.0-8.1 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 8.2-8.6 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 8.8-11.2 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 8.9-9.3 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 2.1-2.2 3.2=100 QD1 LEU 87 - HB2 LEU 387 far 5 100 5 - 4.9-5.6 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 6.2-8.3 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 7.4-7.7 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 7.4-10.2 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.4-8.0 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-2.7 3.2=100 QD2 LEU 87 + HB2 LEU 387 OK 98 100 100 98 3.4-4.0 3113=49, 847/3.0=35...(19) HG LEU 65 - HB2 LEU 387 far 0 76 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 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 4.4-4.5 3107/2.9=58, 4.1/376=46...(14) HB2 LEU 87 - HA VAL 388 far 0 100 0 - 8.2-8.9 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 1 assignment used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 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 6 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 31 80 98 40 3.5-5.0 3037/385=33, ~3042=11 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.5-9.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.6-9.2 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 9.1-9.6 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.8-11.3 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 9 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.3-3.7 2.1/856=89, 2.1/859=74...(9) QB LEU 84 + HA GLN 82 OK 40 54 100 75 4.7-5.2 4.0/385=46, 3014/3.6=29...(5) HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.5-7.0 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 7.4-7.7 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 8.0-8.8 QD LYS 80 - HA GLN 82 far 0 77 0 - 8.0-9.1 QB LEU 84 - HA LEU 89 far 0 73 0 - 9.0-9.2 QD LYS 80 - HA GLN 382 far 0 77 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.9-3.5 859=85, 2.1/856=79...(8) QD2 LEU 93 - HA LEU 89 poor 10 87 30 39 4.6-5.8 1147/3.6=18, 3289/3192=9...(6) HG LEU 73 - HA GLN 82 far 0 54 0 - 8.7-9.9 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 9.7-10.4 Violated in 3 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.9-3.9 856=100, 2.1/859=56...(12) QD1 LEU 65 + HA LEU 389 OK 47 90 98 54 4.4-4.7 8287=31, 2361/3177=24...(4) QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.0-6.4 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 6.2-6.3 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 7.6-7.9 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 8.6-10.8 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.7-9.9 QD2 LEU 45 - HA LEU 89 far 0 99 0 - 9.8-12.5 Violated in 5 structures by 0.09 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 - 8.2-9.2 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.6-9.2 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 8.9-10.3 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 - 7.1-7.7 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 8.7-9.0 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 9.2-10.3 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 4 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.1 3.2=100 QD2 LEU 93 - HB2 LEU 89 poor 17 87 20 - 4.9-6.6 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.0-10.3 QD1 LEU 45 - HB2 LEU 89 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-2.6 3.2=100 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 6.1-6.5 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 6.4-6.7 QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 8.6-11.6 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 9.5-10.5 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 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 - 8.8-9.7 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 2.2-2.9 3.5=100 QG GLU 90 - HA GLU 390 far 0 100 0 - 8.0-9.6 QB GLU 85 - HA GLU 90 far 0 89 0 - 9.6-9.9 QB GLU 114 - HA GLU 90 far 0 68 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 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 - 8.8-9.7 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 3 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 5 100 5 - 5.4-6.9 QB GLU 85 - QB GLU 90 far 0 89 0 - 8.2-8.5 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 2.3-2.4 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 8.9-9.1 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 3.6-3.8 3.8=100 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 8.6-10.0 HG LEU 87 - HA GLN 91 far 0 60 0 - 9.1-9.3 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 2.3-2.4 2.5=100 HA PHE 92 + QB GLN 91 OK 71 76 100 93 4.0-4.2 ~413=41, ~420=40...(7) HA PRO 112 - QB GLN 91 far 0 97 0 - 7.4-7.9 HA ARG 46 - QB GLN 391 far 0 97 0 - 8.8-9.2 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 2.2-2.2 2.5=100 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 6.1-7.6 HG LEU 87 - QB GLN 91 far 0 60 0 - 6.3-6.5 QB ARG 66 - QB GLN 391 far 0 76 0 - 7.4-7.8 HG LEU 84 - QB GLN 91 far 0 85 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 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 90 95 100 95 4.5-5.1 3744/3185=46, 108/2.7=38...(11) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.9-6.0 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.3-9.8 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 6 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.0-7.3 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.4-6.5 HG LEU 118 - HA LEU 93 far 0 100 0 - 8.1-8.4 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.5-11.1 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-2.9 874=91, 2.1/881=82...(17) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 8.5-8.8 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.2-11.1 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 73 92 83 96 5.2-5.6 3.2/3261=61, 3.2/3260=44...(9) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.1-6.6 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.9-7.1 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.8-8.2 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 23 - 3.9-5.1 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 3 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 4.6-5.1 2.9/1176=60, 871/1.8=41...(16) HA LEU 62 - HB2 LEU 393 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-2.4 3.2=100 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.2-6.8 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 7.3-7.9 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 7.9-8.4 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 8.6-9.1 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 3 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 89 + HB2 LEU 93 OK 66 87 100 76 2.1-3.6 3251/1.8=27, 3263/3.0=21...(12) QD1 LEU 45 - HB2 LEU 93 far 0 78 0 - 8.9-10.9 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 - 8.2-10.0 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 - 5.0-5.2 QG GLN 105 - HA PRO 98 far 0 100 0 - 7.2-7.5 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 - 8.1-8.9 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.6-11.3 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 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 - 6.6-6.7 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.7-10.1 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 - 9.3-10.2 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 - 5.9-6.0 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.9-7.0 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 7.0-7.2 HA PRO 98 - HB VAL 104 far 0 74 0 - 9.5-9.6 HA GLU 99 - HB VAL 104 far 0 69 0 - 9.5-9.9 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 6 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 6.0-6.4 QG GLN 105 - HB VAL 104 far 0 74 0 - 7.0-7.2 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 7.0-7.2 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 8.6-8.8 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.6-8.9 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 - 6.5-6.8 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 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.7-6.8 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.8-7.5 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.6-16.9 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 8.6-14.2 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.5-3.3 1411=100, 243/3.6=39...(8) HB2 PRO 126 - HA GLU 99 far 0 68 0 - 6.9-19.7 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 25 45 100 56 4.1-4.4 3771=25, 549/1268=23...(6) HA PRO 98 - QB GLU 99 far 0 97 0 - 5.2-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.2-7.4 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 - 5.2-15.9 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 8.3-9.0 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 99 2.6-4.6 3548=82, 1.8/3549=64...(13) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.7-9.6 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.5-2.6 3.2=94, 3.2/2732=39...(25) QD1 ILE 100 + HA ILE 100 OK 81 83 100 98 3.6-3.7 2732=57, 2.1/424=48...(17) QQG VAL 104 - HA ILE 100 far 3 63 5 - 4.5-4.9 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.5-5.5 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.6-8.8 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 3.0-3.1 3482=93, 1.8/424=82...(19) HB3 LEU 122 + HA ILE 100 OK 71 99 100 72 3.5-4.6 3.2/4005=30, 3473/424=24...(7) Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-2.3 2734=87, 2.1/2732=73...(19) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 3.6-3.7 2732=68, 2.1/424=48...(17) * QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.5-2.6 3.2=94, 3.2/2732=39...(25) QD1 LEU 122 + HA ILE 100 OK 74 97 100 77 2.4-3.5 4005=26, 4007/3461=18...(13) QD2 LEU 122 + HA ILE 100 OK 62 96 100 65 3.6-4.3 2.1/4005=23...(12) QQG VAL 104 - HA ILE 100 far 5 99 5 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 99 2.1-2.2 3.2=78, 2732/3.0=32...(19) HB3 LEU 96 + HB ILE 100 OK 76 83 100 92 2.8-2.9 3.2/3463=25, 3.2/3464=24...(23) QQG VAL 104 - HB ILE 100 far 0 63 0 - 4.8-5.1 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.3-6.4 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 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-2.2 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 poor 20 97 33 62 4.0-4.8 4013/3.0=18, 4005/3.0=17...(14) QQG VAL 104 - HB ILE 100 far 0 99 0 - 4.8-5.1 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 5.8-6.5 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 2.5-2.6 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 - 8.0-8.0 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 9.0-9.2 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 2.9-3.0 656=97, 1.8/4089=68...(26) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.4-7.3 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 9.9-10.1 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 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 3 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 GLU 125 far 0 49 0 - 5.2-11.1 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.7-7.3 Violated in 20 structures by 0.15 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 1 assignment used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 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 27 85 100 32 3.0-3.2 2033/1795=19...(3) HA PRO 98 - QB ALA 102 poor 19 60 100 31 3.8-4.1 3437/3.0=9, 3448=9...(6) Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ALA 102 + QB ALA 102 OK 100 100 - 100 * QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HA ARG 103 + HA ARG 103 OK 100 100 - 100 * HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 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...(21) QB GLN 82 - HA LEU 86 far 0 69 0 - 5.6-6.1 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 8.4-21.3 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 8.4-8.9 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.9-11.5 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.1-11.7 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 9.3-9.8 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.3-10.0 Violated in 19 structures by 0.03 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.6-7.0 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.9-7.6 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.7-9.2 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 8.9-16.7 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.2-10.0 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 9.5-10.0 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 2.0-3.7 3552=99, 2.5/3544=74...(16) HA LEU 73 - HA LEU 86 far 0 65 0 - 6.0-6.3 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.1-12.3 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 7.3-8.8 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.89: * HG2 ARG 103 + HB2 ARG 103 OK 89 100 100 89 2.5-3.0 3.0=64, 4.2/443=21...(13) HB2 LEU 122 - HB2 ARG 103 far 0 92 0 - 4.3-6.1 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 5.5-6.9 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 7.9-11.6 Violated in 13 structures by 0.08 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.3 3.4=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 8.4-13.4 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 9.4-10.8 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.8-13.9 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 - 6.7-7.2 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.4 2.6=100 QD1 LEU 122 + HA VAL 104 OK 28 100 88 32 3.6-4.7 726/3.0=12, 456/3.0=8...(6) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 4.9-6.2 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.1-5.4 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 8.4-8.8 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 5 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 - 7.7-7.9 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.0-8.0 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.5-9.7 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB VAL 104 + HB VAL 104 OK 100 100 - 100 * HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 3 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 QD1 LEU 122 + HB VAL 104 OK 26 100 100 26 3.2-4.2 726/728=12, 452/3.0=9, 4015=6 QG2 ILE 100 + HB VAL 104 OK 25 63 100 40 3.5-3.9 1609/3589=19, 726/728=13...(4) QD2 LEU 122 - HB VAL 104 far 0 100 0 - 5.2-6.3 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 6.9-7.3 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.8-7.9 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.0-8.1 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 8.0-8.1 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 5.6-6.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.6-9.2 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.96: * QG GLN 105 + HA GLN 105 OK 96 100 100 96 2.6-2.6 3.5=78, 3605/2.9=28...(12) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.0-5.4 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 3 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 52 78 100 67 3.5-3.6 4.5=32, 1418/2.1=20...(7) QA GLY 127 - QB GLN 105 far 0 99 0 - 8.3-20.7 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 31 68 100 46 3.7-4.0 1215/1216=17...(5) HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.4-8.5 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 3.0-3.6 1.8/2332=36, 264/71=30...(7) QB GLN 107 + HA ARG 108 OK 44 61 100 73 4.3-4.4 468=27, 3616/3.8=22...(11) HG2 GLU 41 - HA ARG 108 far 0 48 0 - 6.1-9.3 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.2 3.5=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.5-6.1 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.8-9.8 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 9.9-11.2 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 80 96 100 83 4.3-4.4 3.8/3616=33, 525/3.4=21...(11) HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.9-10.2 HA LEU 122 - QB GLN 107 far 0 89 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 7.6-8.3 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 8.2-8.6 HG LEU 93 - HA PRO 109 far 0 99 0 - 8.3-9.2 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 4 assignments used, quality = 1.00: * QB GLU 114 + HA PRO 109 OK 98 99 100 99 2.9-3.2 3856=65, 3857/553=44...(11) HG2 PRO 109 + HA PRO 109 OK 96 100 100 96 3.9-3.9 3.8=89, 1254/560=26...(5) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 7.6-8.5 QB GLN 105 - HA PRO 109 far 0 97 0 - 9.3-9.5 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 3 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 HA GLU 41 - HB2 PRO 109 far 0 100 0 - 9.3-10.6 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 7 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...(12) HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 7.4-15.7 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 7.6-7.7 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 7.7-8.2 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 9.1-9.6 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.3-9.9 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 HD2 PRO 40 - HA3 GLY 110 far 0 68 0 - 6.0-8.4 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.8-5.9 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 14 90 15 - 5.0-5.3 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.2-5.5 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.5-7.3 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 7.8-8.1 QB GLN 59 - HA PRO 412 far 0 96 0 - 9.2-9.5 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 9.8-10.4 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 6 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 - 5.2-7.1 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.5-6.8 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 6.4-6.8 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.8-9.7 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.1-10.4 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 1 assignment used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 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 6 assignments used, quality = 1.00: HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 6.6-7.8 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.1-7.2 HG LEU 68 - HA ARG 66 far 0 37 0 - 7.2-7.5 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.2-10.3 QB GLN 82 - HA ARG 366 far 0 44 0 - 9.4-9.6 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 2.6-2.8 1431=100, 1.8/1429=63...(14) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 7.0-7.2 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 7.6-8.0 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 8.2-9.5 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 8.3-9.3 HB2 MET 83 - HA ARG 366 far 0 57 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-2.8 1429=100, 1.8/1431=82...(16) HG3 GLN 59 - HA GLU 413 far 7 90 8 - 4.5-7.1 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 8.1-8.5 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 9.2-10.5 QG GLN 82 - HA ARG 366 far 0 41 0 - 9.4-10.1 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 9.8-9.8 QB GLU 90 - HA ARG 366 far 0 56 0 - 9.8-10.0 QG GLN 82 - HA GLU 113 far 0 83 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.4-6.4 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.7-6.0 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 6.6-6.6 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 6.6-7.8 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 6.9-13.3 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 8.0-9.2 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 * HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 113 + HB2 GLU 113 OK 97 100 100 97 2.5-2.6 3851=86, 1431/3.0=36...(7) * HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 97 2.4-2.6 3.0=83, 2907/3.0=35...(10) HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.0-7.2 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.4-10.1 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 9.9-11.2 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 3.0-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.8-5.8 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.1-9.5 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 8.1-9.6 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 10.0-11.0 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 3.7-3.8 1446=80, 1.8/504=67...(9) QG GLU 54 - HA TYR 52 far 0 67 0 - 5.6-6.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.3-7.7 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.6-8.0 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.8-10.0 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.5-8.7 HB VAL 119 - HA TYR 352 far 0 69 0 - 8.7-9.8 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.0-9.8 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 9.2-9.4 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.3-9.6 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 9.6-13.0 Violated in 20 structures by 0.53 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.9-7.0 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 7.5-8.0 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.6-7.8 QB GLN 59 - HA GLU 414 far 0 100 0 - 8.5-9.0 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 8.5-8.8 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.8-9.3 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 9.4-9.9 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.5-2.8 1444=91, 1.8/502=74...(9) HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.9-8.1 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 8.0-9.7 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.4 2.5=100 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 7 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.1 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.1-5.6 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.5-7.3 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.6-9.4 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 8.0-11.5 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 9.2-9.4 HG2 PRO 40 - QB GLU 114 far 0 100 0 - 9.4-11.3 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 2.5-2.5 2.5=100 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.4-8.6 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.9-10.8 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.8-10.6 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 91 95 100 95 3.8-3.9 982/2.9=47, 515=46...(15) HG LEU 62 - HA ALA 416 far 0 88 0 - 5.5-5.7 HG LEU 62 - HA ALA 415 far 0 96 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.90 A): 2 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 87 96 100 91 3.8-3.9 2.9/982=41, 514=39...(14) HA LEU 89 - QB ALA 115 far 0 100 0 - 4.8-5.2 HA GLN 59 - QB ALA 415 far 0 85 0 - 7.5-7.7 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.8-8.2 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 4 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.3-6.9 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.6-9.9 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 - 9.6-10.3 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 2.9-3.1 389/3.0=29, 2225=16...(6) HA GLU 67 - QB ALA 63 far 0 31 0 - 6.4-6.6 HA THR 56 - QB ALA 63 far 0 57 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QB ALA 117 + QB ALA 117 OK 100 100 - 100 * QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.6-2.7 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.9-7.3 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 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 4 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...(10) HG LEU 122 + HA LEU 118 OK 79 100 100 79 3.8-4.9 4004=47, 4017/3.0=41...(4) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.8-8.2 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.8-15.0 Violated in 3 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.00 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 118 + HA LEU 118 OK 99 100 100 99 4.0-4.1 2.1/887=68, 886=57...(10) * QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 3.4-3.7 887=89, 2.1/886=47...(10) QD1 LEU 93 - HA LEU 118 far 0 100 0 - 8.2-10.3 Violated in 20 structures by 0.33 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 3.4-3.7 887=100, 2.1/886=47...(10) QD1 LEU 118 + HA LEU 118 OK 87 89 100 98 4.0-4.1 2.1/887=68, 886=50...(10) QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.4-6.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 8.2-10.3 Violated in 20 structures by 0.33 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 2.6-2.7 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.9-7.4 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 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.7-2.8 3.0=100 HG LEU 122 + HB2 LEU 118 OK 87 100 100 87 3.3-4.5 4017/1.8=71, 4004/3.0=51 HB3 ARG 103 - HB2 LEU 118 poor 17 87 90 22 4.5-6.0 4.7/3907=16, 3556/3595=3 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.2-15.3 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-2.0 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.9-3.1 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.8-8.8 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.9-3.1 3.2=100 * QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-2.0 3.2=100 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.0-5.7 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 6.8-8.8 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 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 - 8.0-8.8 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 - 5.7-6.2 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 8.1-8.5 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.8-2.9 3.0=100 HG LEU 122 + HB3 LEU 118 OK 78 100 88 89 4.6-5.8 4017=63, 4004/3.0=49...(4) HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.8-7.7 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 9.2-16.6 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 5 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.8-3.0 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-2.1 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.4-9.1 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 8 assignments used, quality = 1.00: QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-2.1 3.2=100 * QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.8-3.0 3.2=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 6.5-7.0 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 7.4-9.1 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 - 6.7-7.6 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.9-7.9 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 6.9-7.4 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.4-2.6 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 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.4-3.0 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 2.4-2.6 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 9.0-9.6 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 3.0-3.0 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 1 assignment used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.4-2.6 3.0=100 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 1 assignment used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 3.0-3.0 3.0=100 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 3 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 - 5.3-7.6 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 5.5-7.9 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 2.9-3.1 2.1/934=74, 2.1/933=57...(19) HB3 GLU 125 - HA LEU 122 lone 6 100 65 9 2.0-9.6 4000/3.0=4, 4011/934=4 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 6.0-7.3 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 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 2.1-2.8 934=100, 2.1/563=48...(20) QD1 LEU 122 + HA LEU 122 OK 100 100 100 100 4.0-4.0 2.1/934=62, 933=56...(20) QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.1-6.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.6-8.4 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 2.1-2.8 934=100, 2.1/563=48...(20) QD1 LEU 122 + HA LEU 122 OK 100 100 100 100 4.0-4.0 2.1/934=62, 933=56...(20) QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.1-6.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.6-8.4 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 84 90 100 93 4.1-4.3 2.9/1884=42, 893/1.8=33...(12) 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 2.5-2.7 3.0=100 HB3 GLU 125 - HB2 LEU 122 far 15 100 15 - 4.6-9.8 HB3 ARG 103 - HB2 LEU 122 far 4 87 5 - 4.9-6.0 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.6-7.8 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 9.0-9.9 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: QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 2.1/4014=64...(19) * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.2 3.2=94, 2.1/4012=43...(21) QD1 ILE 100 + HB2 LEU 122 OK 73 97 100 76 3.2-4.3 2.1/3998=29...(12) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 5.7-6.6 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: QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 2.1/4014=64...(19) * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.2 3.2=94, 2.1/4012=43...(21) QD1 ILE 100 + HB2 LEU 122 OK 72 96 100 75 3.2-4.3 2.1/3998=29...(12) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 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 2.2-3.4 3.4=97, 2.1/1247=42...(8) Violated in 1 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-4.3 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 0 76 0 - 8.1-12.0 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 2.4-3.0 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 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.9 3.4=100 * QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.3 3.4=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 8.4-13.1 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 8.6-13.5 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 9.3-11.4 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 9 99 40 24 4.1-6.1 ~1451=9, 4068/3.5=8...(5) QG GLU 99 - HA PRO 126 far 7 68 10 - 4.1-12.8 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 6.6-15.0 QB GLN 107 - HA PRO 126 far 0 95 0 - 9.9-20.4 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 7 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 11 90 30 40 5.3-7.5 ~3152=38, 586/2.3=3 HA GLU 54 - HA PRO 426 far 0 98 0 - 8.2-16.8 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 8.4-16.4 HD3 PRO 58 - HA PRO 426 far 0 99 0 - 9.2-17.1 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 9.7-19.0 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.7-21.0 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 2 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.4-9.7 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 - 4.8-5.2 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 5.2-15.9 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.6-7.8 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 7 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 77 80 100 96 4.3-5.1 ~3777=40, ~3789=35...(11) HA ARG 66 + HB VAL 388 OK 68 68 100 100 4.6-4.7 2429/2.1=60, 2430/2.1=48...(19) QA GLY 128 - HB2 PRO 126 poor 11 90 25 47 4.4-7.3 2.5/3152=43, 582/2.3=6 HA GLU 113 - HB VAL 88 far 0 64 0 - 8.3-8.7 HA GLU 81 - HB VAL 88 far 0 88 0 - 8.6-8.9 HA ARG 48 - HB VAL 388 far 0 86 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 30 98 33 94 3.2-5.9 2.3/2139=28, 2.3/2133=25...(16) QG GLU 54 - QG1 VAL 419 lone 4 99 28 14 3.8-6.6 2190/8240=14 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.2-8.4 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.6-6.4 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.4-11.1 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 8.7-10.9 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 far 17 99 18 - 4.1-6.8 HG2 ARG 103 - QG2 ILE 100 far 9 87 10 - 4.1-5.6 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 8.9-10.0 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 2.9-2.9 3.0=100 HG2 ARG 123 + HG12 ILE 100 OK 42 99 55 76 2.8-6.7 631/2.1=31, ~4039=28...(6) HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.3-7.1 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.4-9.8 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 2.8-2.8 3.0=100 HG2 ARG 123 - HG13 ILE 100 far 17 99 18 - 3.7-7.7 HG2 ARG 103 - HG13 ILE 100 far 4 87 5 - 4.5-6.4 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.7-10.1 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 2.1-2.2 3.2=92, 3.0/2732=43...(20) HG2 ARG 123 + QD1 ILE 100 OK 85 99 95 90 1.9-4.8 2.5/4039=52, 2.5/2729=43...(11) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.7-7.3 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.0-8.7 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.5-2.6 3.2=100 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.6-8.0 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 CYS 49 - HA HIS 51 poor 8 98 40 21 6.7-8.1 257/6.6=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 2.9-3.0 434=97, 4089/1.8=68...(26) HA GLN 101 - QG GLN 105 far 0 71 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 * HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.2-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.5-6.7 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.1-2.4 3.2=82, 3.0/2763=36...(10) HA PHE 47 - QG1 VAL 388 far 0 100 0 - 6.8-7.1 HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.5-7.7 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 8.7-9.5 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 0 80 0 - 7.1-8.4 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 2.3-2.4 2.6=100 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.7-5.9 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.3-6.6 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 6.8-7.0 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.9-7.6 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.3-7.7 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 8.1-8.7 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 7 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 90 3.4-4.0 108/2.7=38, 385/1.8=36...(9) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.7-5.7 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.7-5.8 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.5-8.9 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 8.3-8.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.5-2.7 3.9=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 7.9-8.4 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 2.7-3.1 3.9=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 6.7-7.2 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 2.4-2.5 3.0=100 HA MET 83 - HB3 MET 383 far 10 100 10 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 MET 83 - HA MET 383 far 0 100 0 - 5.3-6.1 HB3 LEU 87 - HA MET 83 far 0 60 0 - 5.7-6.1 HB3 LEU 87 - HA MET 383 far 0 60 0 - 7.7-8.0 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...(16) HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.6-4.8 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.3-5.5 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): 2 out of 3 assignments used, quality = 1.00: HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.0-3.6 730/4.1=66, 283/4.1=66...(19) HA LYS 80 + HE2 LYS 380 OK 99 100 100 99 4.1-4.9 285=50, 284/2.5=41...(17) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 10.0-10.4 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 2.4-2.8 3.0=100 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 5.9-6.9 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 8.0-8.4 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 10.0-11.0 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 2.1-3.8 1.8/283=74, 4.2=72...(14) HG3 LYS 80 - HA LYS 380 far 10 100 10 - 4.3-7.3 Violated in 18 structures by 0.04 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-3.2 2864/3.0=76, 2863/283=72...(17) HE3 LYS 80 + HA LYS 380 OK 67 100 68 99 5.8-6.5 2.5/284=42, 1.8/285=41...(19) 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 2.1-3.8 4.2=100 HA LYS 80 - HG3 LYS 380 far 10 100 10 - 4.3-7.3 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 8.2-10.7 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 9.5-13.1 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 3 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.2-3.4 4.2=100 HA LYS 80 - HG2 LYS 380 far 10 100 10 - 5.0-7.5 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-2.8 3.0=100 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 5.9-6.9 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.9-3.0 3.0=100 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.1-8.2 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.0-3.7 4.5=88, 3.0/289=82...(20) HA LYS 80 + QD LYS 380 OK 98 100 100 98 3.9-5.4 284=47, 730/2852=32...(16) HA LEU 84 - QD LYS 80 far 0 65 0 - 8.1-9.7 HA LEU 84 - QD LYS 380 far 0 65 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.5-3.2 3.0/2864=86, 283/2863=82...(17) HA LYS 80 + HE3 LYS 380 OK 100 100 100 100 5.8-6.5 285/1.8=46, 284/2.5=45...(19) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 3.7-3.7 3.7=75, 884/3.0=57...(19) QB ALA 115 - HA LEU 362 far 0 71 0 - 7.8-8.1 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 6 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 64 2.6-3.4 3.4/1958=33, 3.8/759=31...(4) QB LEU 84 - HA LEU 362 far 0 83 0 - 8.5-8.9 HG LEU 89 - HA LEU 45 far 0 73 0 - 9.1-10.6 HG LEU 89 - HA LEU 362 far 0 54 0 - 10.0-10.4 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 2.2-3.7 758=77, 2.1/749=64...(21) QG ARG 48 + HA LEU 45 OK 63 100 98 65 3.6-4.8 747/1958=36, 4.6/759=30...(4) QG ARG 66 - HA LEU 62 poor 18 54 100 33 4.5-4.9 2413/2368=11, 2.1/185=10...(5) QB ALA 43 - HA LEU 45 far 0 99 0 - 6.5-6.7 QB ALA 95 - HA LEU 362 far 0 82 0 - 6.5-7.1 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 5 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.8 4.0=82, 2.1/758=64...(18) QD1 LEU 89 - HA LEU 45 far 0 100 0 - 7.1-9.8 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 7.2-9.3 QD2 LEU 93 - HA LEU 45 far 0 78 0 - 8.1-10.8 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.5 764=71, 2.1/749=48...(19) QD1 LEU 65 + HA LEU 62 OK 46 54 100 85 2.3-2.6 2368=26, 906/3.6=22...(18) QD2 LEU 89 - HA LEU 362 far 0 79 0 - 7.0-9.2 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 7.7-9.9 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 7.7-7.9 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.6-11.1 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 8.7-9.3 QD1 LEU 84 - HA LEU 362 far 0 78 0 - 9.6-11.0 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 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.2-3.7 4.3=81, 749/2.1=75...(21) HA LEU 84 - QG ARG 374 far 0 60 0 - 8.4-9.0 HA LYS 80 - QG ARG 374 far 0 32 0 - 9.8-11.1 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 2.2-3.8 749=95, 758/2.1=62...(18) HA LEU 93 + QD1 LEU 89 OK 44 56 100 79 3.9-5.1 764/2.1=26, ~1175=19...(11) HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.2-7.3 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.3-7.3 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 7.1-9.8 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 7.2-9.3 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.90 A): 2 out of 9 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.2-3.5 750=54, 749/2.1=40...(19) HA LEU 93 + QD2 LEU 89 OK 41 94 78 56 3.8-6.5 761/2.1=13, 3.0/1953=12...(11) HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.7-8.9 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.7-9.0 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 7.0-9.2 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 7.7-9.9 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 9.3-10.0 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.6-12.4 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 9.8-12.6 Violated in 2 structures by 0.05 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.6-2.6 3.0=100 HA GLU 113 + HB3 LEU 362 OK 85 89 100 96 4.8-5.4 3837/3.1=51, 8156/3.1=36...(11) HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.4-6.7 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 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 3.7-3.7 3.7=100 HA GLU 113 + HG LEU 362 OK 88 89 100 100 2.7-3.5 3837/2.1=74, 8156/2.1=53...(14) HD3 PRO 112 - HG LEU 362 far 0 71 0 - 6.5-7.2 HA ARG 66 - HG LEU 62 far 0 85 0 - 8.2-8.9 HA LEU 93 - HG LEU 362 far 0 60 0 - 8.9-9.2 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 1.9-2.7 4.0=74, 147/2.1=52...(23) HA GLU 113 + QD1 LEU 362 OK 88 89 100 100 2.4-4.5 3837=67, 3842/8301=48...(21) HD3 PRO 112 + QD1 LEU 362 OK 71 71 100 100 4.3-4.8 3.0/8265=45, 3.0/3791=44...(22) HA ARG 66 - QD1 LEU 62 far 0 85 0 - 5.4-5.9 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 6.3-7.4 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.3-8.9 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.9-10.2 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.6 147=53, 3.0/888=41...(28) HA GLU 113 + QD2 LEU 362 OK 86 89 100 97 3.7-4.2 3837/2.1=40...(21) HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.6-6.7 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 6.1-6.3 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 6.7-7.8 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 9.0-9.4 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 9.3-9.5 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 5 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.4-2.7 3.2=100 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 7.4-7.8 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.1-8.3 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 8.5-9.4 HG3 ARG 123 - QD2 LEU 362 far 0 100 0 - 8.5-11.3 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 3 assignments used, quality = 1.00: HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.8-2.9 4.3=100 HA LEU 89 - HG LEU 365 far 2 87 3 - 5.7-8.1 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.2-10.5 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): 2 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.9 167=100, 793/2.1=80...(17) HA LEU 89 + QD1 LEU 365 OK 69 87 98 82 4.4-4.7 3168/8286=36...(6) HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.2-7.4 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 9.4-9.5 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 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.0-2.0 168=87, 167/2.1=58...(16) HA LEU 89 - QD2 LEU 365 far 0 87 0 - 6.1-6.3 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.6-2.7 3.0=100 HA ALA 43 + HB3 LEU 68 OK 73 83 100 88 5.0-5.8 1582/3.2=54, ~2504=47...(4) HA ALA 42 - HB3 LEU 68 far 0 99 0 - 9.5-10.3 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 9.8-10.2 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 6 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.5-2.5 194=100, 196/2.1=82...(12) HA2 GLY 39 + QG PRO 38 OK 93 99 100 94 4.4-4.8 1504/1526=39, ~640=35...(9) HA ALA 42 + QG PRO 38 OK 33 97 40 84 5.1-5.9 2.1/1526=67, ~1517=35 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.5-6.0 HA ALA 43 - HG LEU 68 far 0 83 0 - 6.4-7.4 HA LEU 68 - QG PRO 38 far 0 99 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.8-3.8 195=100, 196/2.1=89...(11) HA ALA 43 - QD1 LEU 68 far 0 83 0 - 6.0-6.6 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 8.9-9.2 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 9.5-10.3 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 3 assignments used, quality = 0.99: HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 2.3-2.5 196=73, 195/2.1=43...(13) HA ALA 43 + QD2 LEU 68 OK 64 83 100 78 3.6-4.4 2.1/2504=49, 1582=26...(6) HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.3-8.2 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 4 assignments used, quality = 1.00: HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.6 2.5/321=83, 816/2.1=59...(12) HA LYS 80 - HG LEU 84 poor 15 65 35 65 4.6-7.5 2861/2.1=30, ~2860=22...(4) HA LEU 84 - HG LEU 384 far 0 100 0 - 8.1-10.0 HA LYS 80 - HG LEU 384 far 0 65 0 - 8.3-9.8 Violated in 6 structures by 0.01 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 = 0.99: HA LEU 84 + QD1 LEU 84 OK 98 100 100 98 1.9-3.9 2.5/2994=53, 3.8=45...(14) * HA LYS 80 + QD1 LEU 84 OK 34 65 65 80 3.9-5.5 3.0/2860=23, 3.6/1046=22...(11) HA LYS 80 - QD1 LEU 384 far 0 65 0 - 5.9-8.3 HA LEU 84 - QD1 LEU 384 far 0 100 0 - 6.5-9.5 HA LEU 62 - QD1 LEU 384 far 0 87 0 - 9.6-11.0 Violated in 10 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 2.5-2.6 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 3.8-3.9 4.0=98, 827/2.1=93...(15) HA GLU 76 - QD1 LEU 86 far 0 100 0 - 8.6-9.0 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 9.0-9.2 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 5 assignments used, quality = 0.97: HA LEU 86 + QD2 LEU 86 OK 97 100 100 97 2.0-2.3 339=55, 337/2.1=35...(14) HA ARG 103 - QD2 LEU 122 poor 15 75 20 - 4.1-5.2 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.7-5.6 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 7.7-8.5 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 9.2-9.9 Violated in 0 structures by 0.00 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 2.8-2.9 827/2.1=84, 337=70...(16) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.3-4.0 3544/1.8=75, 443/3.0=66...(16) HA2 GLY 57 - HG2 ARG 423 far 2 73 3 - 5.0-8.3 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.3-10.3 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 7.5-10.3 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 8.1-10.8 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): 2 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 OK 97 100 100 97 5.3-5.8 838=43, 847/3.2=38...(13) Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 3.1-3.1 3.2=100 QD1 LEU 87 + HB3 LEU 387 OK 89 100 100 89 4.3-4.8 3116/3.2=27, ~3113=21...(15) QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.5-8.0 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 6.0-8.8 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.3-8.5 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 8.5-8.7 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 10.0-11.1 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 LEU 87 + HA LEU 387 OK 76 100 80 95 5.3-5.8 835=39, 3.2/847=35...(13) QB GLN 91 - HA LEU 87 far 0 100 0 - 5.7-5.9 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.3-7.8 QB GLN 91 - HA LEU 387 far 0 100 0 - 8.1-9.0 HB3 MET 83 - HA LEU 387 far 0 68 0 - 8.8-9.2 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 3.6-3.7 4.2=100 HA LEU 87 - HG LEU 387 far 0 100 0 - 7.0-7.3 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): 2 out of 3 assignments used, quality = 1.00: HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.6-3.6 3.9=100 HA LEU 87 + QD1 LEU 387 OK 97 100 100 97 5.3-5.8 847/2.1=46, 3.0/837=36...(11) HA GLU 41 - QD1 LEU 387 far 0 60 0 - 9.2-9.7 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): 2 out of 3 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 4.0-4.0 347/2.1=55, 3.9=53...(16) HA LEU 87 + QD2 LEU 387 OK 90 100 100 90 4.0-4.3 349=25, 3.0/3113=21...(13) HA GLU 41 - QD2 LEU 387 far 0 60 0 - 8.9-9.5 Violated in 20 structures by 0.49 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 GLN 82 - HB3 LEU 89 far 0 89 0 - 9.2-10.1 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 9.4-10.2 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 6 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 20 31 100 64 2.7-3.0 2.1/1781=56, 1912/2999=16 QD2 LEU 93 - HB3 LEU 89 poor 16 87 33 56 4.6-6.7 1147/1146=19...(10) QD1 LEU 45 - HB3 LEU 89 far 0 100 0 - 8.2-10.5 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 * QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 10 assignments used, quality = 0.96: * HA LEU 89 + QD2 LEU 89 OK 96 100 100 96 1.9-3.9 365=48, 3.0/3184=45...(12) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.9-6.7 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.0-8.6 QA GLY 106 - QD2 LEU 45 far 0 87 0 - 7.3-9.0 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 8.5-10.7 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.7-9.9 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 9.0-11.0 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.0-9.4 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 9.4-11.2 HA LEU 89 - QD2 LEU 45 far 0 98 0 - 9.8-12.5 Violated in 5 structures by 0.23 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 * QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.5 364=91, 856/2.1=85...(8) HA ALA 115 - QD1 LEU 89 far 12 100 13 - 4.8-7.4 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.1-9.0 QA GLY 106 - QD1 LEU 45 far 0 50 0 - 7.3-8.0 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 8.2-10.6 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 8.5-11.4 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.8-9.2 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.5-10.7 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 9.7-10.4 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 3.3-3.7 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 7.2-8.7 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 6.4-6.7 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 6.6-7.0 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 7.2-8.1 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.7-8.0 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 9.2-10.1 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 2.6-2.8 3.0=100 HA2 GLY 94 + HB3 LEU 93 OK 96 100 100 97 3.8-4.1 2.9/1178=50, ~1176=35...(16) 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 2.6-2.9 389=100, 881/2.1=85...(17) HA LEU 84 - QG PRO 375 lone 0 92 45 0 5.3-6.0 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.5-6.6 HA LEU 62 - HG LEU 393 far 0 60 0 - 9.3-11.5 HA LEU 84 - QG PRO 75 far 0 92 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-2.8 3.0=100 HG LEU 62 - HA LEU 393 far 0 73 0 - 8.9-9.2 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 9.8-10.1 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 4 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 - 7.8-9.7 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.8 391=97, 389/2.1=50...(20) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.9-5.6 HA LEU 45 - QD2 LEU 93 far 0 97 0 - 8.1-10.8 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 8.8-10.0 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 4.0-4.1 887/2.1=88, 4.1=69...(11) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.4-5.7 Violated in 20 structures by 0.42 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.76 A): 1 out of 2 assignments used, quality = 0.92: * HA LEU 118 + QD2 LEU 118 OK 92 100 100 92 3.4-3.7 530=42, 886/2.1=39...(10) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.5-7.9 Violated in 20 structures by 0.78 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...(10) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.7-9.2 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 2.0-2.1 3.2=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.8-9.2 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 2.3-2.4 3.0=100 HA ARG 123 + HB3 LEU 122 OK 70 90 88 89 4.7-4.9 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 2.9-3.1 934/2.1=95, 563=95...(19) HA ARG 123 - HG LEU 122 far 0 90 0 - 6.3-6.4 HA GLN 107 - HG LEU 122 far 0 89 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 * QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.79 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 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-2.3 3.0=100 HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.7-2.9 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 1.9-1.9 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 2.9-2.9 3.0=100 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.4-7.3 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 3.0-3.1 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 2.0-2.1 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 3.0-3.0 3.0=100 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.9-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.9-4.0 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 4 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.3-2.3 3.0=100 QG2 ILE 100 + HA LEU 96 OK 82 83 100 99 4.4-4.5 3465/931=59, 1609/4.1=53...(13) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.8-8.8 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.0 4.3=100 QB ALA 61 - HA LEU 396 far 0 85 0 - 6.8-7.2 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.3-9.3 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 3.0-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.4-10.6 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 2.8-3.0 4.3=100 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.4-9.3 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.9-4.0 4.1=100 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.6-6.9 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 8.0-8.3 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 2.8-3.0 3312=66, 3.0/1189=44...(20) HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 5.9-6.3 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 8.8-9.2 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 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 4.0-4.0 934/2.1=83, 563/2.1=69...(20) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 5.3-5.7 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 6.8-7.8 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 8.9-9.9 Violated in 20 structures by 0.51 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.76 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 122 + QD2 LEU 122 OK 99 100 100 99 2.1-2.8 565=45, 563/2.1=45...(20) HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 4.6-6.0 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 5.8-6.5 HA ARG 123 - QD2 LEU 122 far 0 90 0 - 6.0-6.1 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 7.1-8.3 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 9.8-10.4 Violated in 2 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 - 5.3-5.4 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 - 5.8-6.1 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 8.1-8.2 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 - 8.4-17.8 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.1-6.4 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.0-8.7 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 5.6-5.8 41/42=88, 2068/46=75 HA LEU 96 - HA PRO 358 far 0 71 0 - 7.3-7.6 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 4 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 74 90 100 82 5.3-5.5 2183/46=61, 2184/42=42 HA GLU 113 - HA PRO 358 far 0 89 0 - 7.6-8.1 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 8.4-8.7 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 - 5.9-6.1 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 6.1-20.7 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.4-7.4 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 7.6-8.0 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 8.3-8.8 QA GLY 128 - HG3 PRO 358 far 0 76 0 - 9.6-18.2 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 - 8.4-8.9 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.7-8.7 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.7-9.0 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.8-9.2 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 1 assignment used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 3 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 0 98 0 - 5.7-7.0 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 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 4 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 - 7.2-7.9 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.9-9.2 HB3 SER 79 - HA PRO 375 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 74 - HA PRO 75 poor 18 89 20 - 6.6-6.9 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 7.9-8.2 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 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 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 - 8.4-9.9 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 9.1-10.2 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 79 99 80 100 4.7-5.5 2.5/2688=57...(16) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.6-5.8 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.3-7.8 HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 7.4-8.2 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 8.7-9.6 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 9.8-11.5 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 49 92 100 53 4.9-5.4 3668/3.6=29, 3669/3.6=23 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.1-9.1 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.7-13.5 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 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 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 93 99 100 95 4.8-4.8 567/3804=45, 3.5/3803=40...(11) HA LEU 62 - HA PRO 412 far 0 71 0 - 6.8-7.2 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.5-7.7 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.0-9.7 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.5-10.4 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 HB2 LEU 93 - HA PRO 112 poor 14 78 30 58 4.9-6.4 3.2/3279=24, 4.0/442=14...(8) HB3 PRO 109 - HA PRO 112 far 0 78 0 - 6.4-6.5 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.6-6.6 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.2-7.9 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.3-7.6 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 3 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.3-10.4 HB3 GLU 41 - HA PRO 112 far 0 68 0 - 9.7-11.9 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): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.9-6.2 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.8-7.1 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.1-7.4 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.5-9.1 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 3 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 HA PHE 92 + HB3 PRO 112 OK 59 95 75 83 5.0-6.3 2.9/1166=52...(6) HB3 SER 111 + HB3 PRO 112 OK 30 93 33 99 5.3-6.9 3733/3.0=54, ~3734=37...(17) HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.5-8.4 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 8.0-8.4 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.1-10.4 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 84 93 90 100 3.7-5.6 3733/2.3=67, ~3734=48...(14) HA GLN 82 - HG2 PRO 112 far 0 65 0 - 7.2-8.2 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.4-7.9 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.6-9.0 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 - 8.5-9.5 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, 3746/8268=39...(7) HB3 SER 111 + HG3 PRO 112 OK 79 93 85 99 4.6-6.3 3733/2.3=59, ~3734=42...(14) HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.7-8.3 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 6.8-8.1 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 8.6-10.0 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 8.6-9.0 Violated in 14 structures by 0.03 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.5-17.8 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.6-9.8 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.6-19.6 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 3 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 poor 16 78 20 - 4.8-13.9 HB2 GLU 125 - HA PRO 126 far 5 98 5 - 5.1-6.2 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 125 - HB3 PRO 126 far 0 99 0 - 4.8-6.9 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 4.9-13.6 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 5.0-5.3 HG2 GLU 41 - HB2 PRO 109 far 0 97 0 - 7.6-11.3 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 7.8-15.8 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 2 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 - 3.9-7.6 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 * HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 8 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 2 87 3 - 4.0-5.3 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 5.4-8.2 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 8.0-8.5 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.4-10.4 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.5-8.8 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 9.4-10.3 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 9.8-9.9 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 - 8.8-9.4 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 - 6.4-6.4 QA GLY 128 - HA PRO 98 far 0 100 0 - 7.1-21.6 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 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.8-7.0 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.9-6.9 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 - 8.1-8.9 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.6-11.3 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 * HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 * HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 * HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.9-5.9 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 6.8-7.5 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 7.8-15.6 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 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 - 6.7-10.0 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 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.0-18.5 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 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.6-12.0 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): 3 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 5.4-6.2 3.4/1190=74, 3391/2.3=33...(4) HG3 GLN 101 + HA PRO 97 OK 31 87 100 36 6.9-7.0 4094/4.9=32, 3345/4.9=4 HB2 GLN 101 - HA PRO 97 lone 10 78 100 13 4.7-4.7 3345/4.9=12 QB GLU 54 - HA PRO 397 far 0 89 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.6-4.6 2.3/3447=100...(7) QB GLN 105 - HA PRO 97 far 0 100 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 - HA PRO 397 far 0 83 0 - 7.3-8.1 HB VAL 119 - HA PRO 97 far 0 93 0 - 9.0-11.3 QG GLU 125 - HA PRO 97 far 0 83 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 4.1-4.3 5.4=61, 1.8/1150=59...(9) HB2 CYS 69 - HA ARG 44 lone 17 99 100 18 5.4-5.9 312/1843=9, 246/1843=5 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 4.5-4.6 5.4=98, 1.8/1149=81...(9) QD ARG 74 - HA ARG 44 far 0 96 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 3.0-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 poor 7 93 23 36 5.2-6.4 1821/4.0=13, 195/1843=11...(6) 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 3 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 LEU 68 + HA ARG 44 OK 42 95 95 47 5.5-6.1 3.2/2507=40, 2524/1843=12 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-2.4 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 2.9-3.0 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.9-7.4 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 1 assignment used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.3 52=100, 1170/2.1=73...(9) 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): 1 out of 7 assignments used, quality = 0.96: * HA ARG 46 + QD ARG 46 OK 96 100 100 96 2.9-3.6 52/2.1=63, 4.4=44...(8) QA GLY 127 - QD ARG 103 poor 18 90 20 - 2.0-17.1 HA ILE 100 - QD ARG 103 far 9 53 18 - 1.9-5.6 QA GLY 106 - QD ARG 103 far 4 55 8 - 4.4-7.2 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.7-8.6 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.8-9.0 HA GLN 71 - QD ARG 46 far 0 100 0 - 9.0-10.3 Violated in 10 structures by 0.04 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 2.0-3.7 1185=91, 744/3.0=50...(6) QD ARG 48 - HA ARG 348 far 0 100 0 - 9.7-10.9 Violated in 1 structures by 0.01 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.1-8.5 HG LEU 87 - HA ARG 348 far 0 68 0 - 9.5-9.9 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 2.2-3.1 3.4=100 QB ALA 95 - HA ARG 348 far 0 99 0 - 6.4-6.9 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.7-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.8-9.6 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.9-8.3 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 2.2-3.1 3.4=100 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-3.7 1173=100, 3.0/744=53...(6) HA ARG 48 - QD ARG 348 far 0 100 0 - 9.7-10.9 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 9.8-12.0 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.9-4.4 1.8/214=77, 3.0/1193=58...(15) * HD3 PRO 75 + HA ARG 70 OK 93 93 100 100 3.2-3.8 2688=73, 1.8/2687=64...(13) Violated in 0 structures by 0.00 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.2-2.5 2.5/2581=88, 4.1=75...(14) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.5 1193=96, 2581/2.5=87...(14) QB LEU 84 + HA ARG 370 OK 89 97 100 92 3.6-4.2 2.5/2996=72, ~2573=30...(8) QE MET 83 - HA ARG 70 far 0 60 0 - 7.3-7.8 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 8.2-9.8 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.1-9.6 QD LYS 80 - HA ARG 370 far 0 100 0 - 9.2-10.2 QE MET 83 - HA ARG 370 far 0 60 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-2.6 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 3.4-3.7 3.8=100 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 9.3-10.7 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 9.3-9.4 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 * HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.3-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.0-5.4 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 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 8.6-8.9 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 6.4-10.9 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 7.9-9.9 HB VAL 104 - HA ARG 123 far 0 99 0 - 9.4-10.9 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 2.3-3.6 4034=91, 1.8/1232=72...(12) HB2 LEU 122 + HA ARG 123 OK 59 68 100 87 4.1-4.3 1.8/893=26, 1884/2.9=24...(12) HB3 ARG 124 - HA ARG 123 far 0 76 0 - 5.2-6.6 HB ILE 100 - HA ARG 123 far 0 99 0 - 5.6-7.2 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 8.8-10.4 Violated in 1 structures by 0.00 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 2.0-3.5 4033=80, 1.8/4034=66...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 7.6-10.0 Violated in 3 structures by 0.02 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 2.3-4.2 1232/2.5=77, 4034/2.5=74...(13) HA LEU 122 - QD ARG 123 far 5 90 5 - 5.2-7.2 HA ALA 61 - QD ARG 423 far 0 97 0 - 9.1-11.6 Violated in 12 structures by 0.08 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 5.4-6.6 HB ILE 100 - HA ARG 124 far 0 90 0 - 9.6-11.6 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 2.2-3.4 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 3.6-4.3 574=94, 573/2.1=92...(7) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HA ARG 108 + HA ARG 108 OK 100 100 - 100 * HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 * HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.6-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.8-2.9 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 2.1-2.6 3.4=78, 2.1/2653=40...(6) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.9-7.5 QG ARG 66 - HA ARG 74 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 * HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.5 3.3=100 HG2 ARG 78 - QD ARG 74 lone 5 60 58 15 3.9-5.4 5.1/2669=11, ~2791=3, ~277=1 QE MET 83 - QD ARG 74 far 0 73 0 - 7.0-7.3 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 7.9-11.5 HG LEU 86 - QD ARG 74 far 0 99 0 - 8.1-9.6 HG LEU 84 - QD ARG 374 far 0 81 0 - 8.4-9.8 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 2 assignments used, quality = 0.93: * HB2 ARG 74 + QD ARG 74 OK 93 100 100 93 2.3-2.7 3.3=83, 3.0/2653=33...(4) QB ARG 46 - QD ARG 74 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 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 2.3-4.3 3636=78, 1.8/3635=73...(6) HD3 ARG 108 - HA GLN 107 poor 15 61 25 - 3.6-7.7 Violated in 5 structures by 0.03 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 2.4-4.1 3635=88, 1.8/1273=88...(6) HD2 ARG 108 - HA GLN 107 poor 17 61 28 - 4.3-7.7 QD ARG 103 - HA GLN 107 far 2 33 5 - 5.1-8.8 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.7-7.3 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 5.7-5.9 HG LEU 89 - HA ARG 108 far 0 78 0 - 7.3-8.3 QB GLN 91 - HA ALA 361 far 0 46 0 - 8.4-9.4 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 9 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 76 92 100 83 4.7-4.8 ~501=28, ~1247=27...(8) HB2 ARG 108 + HA GLN 107 OK 43 61 100 71 4.1-4.5 3648=28, 1.8/3647=21...(9) HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.5-5.6 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.3-10.1 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.6-7.1 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.7-8.2 HB2 LEU 45 - HA ARG 108 far 0 99 0 - 9.1-10.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 3 out of 6 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-3.0 3.4=100 QB ALA 63 + HA ALA 61 OK 39 53 100 73 4.6-4.8 934/207=22, ~178=21...(8) QG ARG 108 + HA GLN 107 OK 30 61 73 67 3.8-5.5 3633=27, 2.5/3648=20...(9) HB3 LEU 68 - HA ALA 61 far 0 66 0 - 9.0-9.7 QB ALA 117 - HA GLN 107 far 0 59 0 - 9.2-9.4 HB2 ARG 44 - HA ARG 108 far 0 68 0 - 9.6-10.4 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 4 assignments used, quality = 1.00: HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 6.4-6.8 HB2 LEU 45 - QG ARG 108 far 0 99 0 - 7.2-9.9 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.5-12.3 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 - 8.3-9.8 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): 1 out of 7 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.8-5.0 1292=100, 1290/1.8=79...(14) HA LEU 62 - HD3 ARG 66 poor 17 85 20 - 4.8-8.0 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.5-9.2 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 7.8-11.6 HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 8.4-10.4 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 9.4-11.6 HA2 GLY 110 - HD2 ARG 78 far 0 53 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.28 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 4.5-5.0 5.4=93, 1292/1.8=86...(13) HA LEU 62 - HD2 ARG 66 poor 17 85 20 - 6.2-7.7 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.5-9.2 HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 8.4-10.4 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 8.7-12.2 HA2 GLY 110 - HD2 ARG 78 far 0 51 0 - 9.5-10.7 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 9.6-12.6 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 3.8-5.0 1289=91, 1.8/1290=75...(14) HB3 PHE 92 - HA GLU 113 far 0 50 0 - 7.0-7.6 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 7.8-11.6 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 8.2-8.6 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.0-3.9 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 2 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-3.9 2203=100, 1.8/2204=72...(9) HG2 GLU 113 - HA GLN 359 far 5 90 5 - 5.0-5.7 Violated in 19 structures by 0.22 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 3.0-3.0 3.0=99 QB ARG 70 + HA GLU 67 OK 45 57 100 79 2.3-2.5 3.3/2593=27, 989/196=24...(7) QG PRO 75 - HA GLU 67 far 0 74 0 - 7.3-8.0 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 7.9-9.1 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-3.5 2226=89, 1.8/2227=44...(17) HG2 GLU 67 + HA GLU 67 OK 67 70 100 96 3.7-3.7 3.9=59, 1.8/191=51...(7) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.5-10.2 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 3.9-3.9 1339=100, 159/1.8=66...(18) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 6.7-6.8 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 7.1-7.7 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 7.4-8.0 Violated in 20 structures by 0.51 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.5 159=100, 1339/1.8=80...(20) HA ALA 63 + HG2 GLN 64 OK 56 85 70 95 5.1-5.2 2.1/2326=56, 3.6/907=50...(9) HA TYR 52 - HG2 GLN 64 far 0 85 0 - 7.9-8.5 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 8.2-8.7 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.9-10.1 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 3.9-3.9 1336=97, 1.8/159=65...(18) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 7.4-8.0 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.5-8.7 Violated in 20 structures by 0.54 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-2.3 3.0=84, 2335/1339=40...(18) QB GLU 67 + HA GLN 64 OK 59 85 100 69 3.1-3.4 2466=26, 2.5/2453=26...(8) QG GLU 53 + HA TYR 52 OK 40 63 100 64 3.4-3.6 2084=24, 801/3.5=23...(8) HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.8-4.8 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.7-9.2 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.7-9.0 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.8-9.3 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.8-9.1 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-2.4 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 7.4-8.1 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.9-10.1 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 3.0-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.7-6.3 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.9-6.3 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.2-6.5 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.8-3.0 1.8/1355=57, 1354=48...(8) QG GLN 82 + HA GLN 82 OK 51 59 100 87 2.2-2.7 3.5=73, 1056/2.9=43...(4) HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 6 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.8-3.0 1348=65, 1355/1.8=61...(8) HA GLN 82 + QG GLN 82 OK 62 67 100 93 2.2-2.7 3.5=81, 2.9/1056=46...(5) HB3 SER 79 + QG GLN 82 OK 23 86 85 31 1.9-4.9 326/2934=31 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 7.2-7.9 HB3 SER 111 - QG GLN 82 far 0 91 0 - 7.4-8.9 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.6-2.9 221=99, 2.9/271=58...(9) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.8-5.5 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 9.4-10.9 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 46 85 90 60 4.0-4.5 3.0/2454=18, ~2453=15...(10) QB GLN 71 - HG2 GLU 67 far 0 85 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.7-3.7 3.9=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.5-10.2 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 3.2-3.5 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 2.2-2.2 2.5=100 * HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.4-2.5 3.0=94, 1323/1.8=44...(17) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 5.4-6.1 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 7.4-7.8 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.5-7.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.5-8.8 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 9.8-10.4 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 3.6-3.8 2907=95, 1.8/2906=63...(15) HB2 MET 83 - HA GLU 81 poor 18 100 30 60 4.9-5.1 1078/2917=35...(3) HB2 MET 83 - HA GLU 381 far 0 100 0 - 8.3-9.5 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 2 assignments used, quality = 0.46: HB2 PHE 92 + HA LEU 89 OK 46 56 100 83 3.6-4.0 4.0/2935=38, 2.7/3192=32...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 * HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.4-3.3 325=100, 326/1.8=83...(7) HA ALA 63 - HG3 GLU 385 far 0 63 0 - 6.9-8.1 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 9.6-13.0 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 3 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.0-2.9 326=100, 325/1.8=80...(5) HA ALA 63 - HG2 GLU 385 far 0 63 0 - 6.5-7.2 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 8.3-9.2 Violated in 1 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 - HG2 GLN 391 far 0 65 0 - 9.5-10.4 Violated in 20 structures by 4.46 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.6-3.8 3.8=100 HA PHE 92 + HG2 GLN 91 OK 66 76 100 87 5.0-5.5 3229/8296=51...(5) HA ARG 46 - HG2 GLN 391 far 0 97 0 - 7.8-8.1 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 - 8.8-9.3 Violated in 20 structures by 3.46 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 3.2-3.3 3.8=100 HA PHE 92 + HG3 GLN 91 OK 58 76 100 77 3.3-3.9 3229/8294=35...(4) HA ARG 46 - HG3 GLN 391 far 0 97 0 - 8.7-9.1 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB3 CYS 49 - HA GLN 391 far 0 99 0 - 9.6-10.2 Violated in 20 structures by 4.34 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 2.5-3.3 416=97, 3.6/243=38...(8) HA PRO 98 - QG GLU 99 far 0 97 0 - 5.0-6.6 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.0-7.5 Violated in 3 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 9 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.6-2.6 460=100, 2.9/3605=31...(13) QA GLY 106 + QG GLN 105 OK 55 78 100 70 4.4-4.8 4.6/460=32, 461/2.1=25...(7) HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.0-5.4 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.0-8.2 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 9.5-9.7 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 9.6-10.1 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.6-21.4 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.7-10.7 QA GLY 127 - QG GLN 105 far 0 99 0 - 9.9-22.1 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 2.0-3.2 3.5=98, 3.0/1232=53...(6) HA ARG 108 - QG GLN 107 far 0 96 0 - 5.5-6.1 HA LEU 122 - QG GLN 107 far 0 89 0 - 8.4-10.1 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.4-2.8 492=99, 1431/1.8=82...(15) HA LEU 62 - HG2 GLU 413 far 0 89 0 - 6.2-7.8 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 7.0-7.4 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.6-2.8 491=98, 1429/1.8=62...(12) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.3-5.8 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 5.7-7.0 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 8.3-9.3 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 6 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-2.6 3.0=100 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.7-5.9 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.3-7.4 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 7.9-9.0 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 8.0-9.4 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 9.7-10.5 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 1 assignment used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.5-2.8 504=100, 502/1.8=77...(9) Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 3.7-3.8 502=100, 504/1.8=76...(9) HA LEU 96 - QG GLU 354 far 0 79 0 - 5.0-5.6 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.6-6.1 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.9-6.3 Violated in 20 structures by 0.28 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 3 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) HG2 PRO 97 - HA GLU 125 far 0 83 0 - 9.3-14.0 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 2.5-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.3-11.7 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 9.7-15.5 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 - 6.7-11.6 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 * HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.0-11.1 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 2 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 0 68 0 - 9.0-11.2 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 4 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 0 83 0 - 7.1-7.2 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 8.1-8.2 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 9.9-10.7 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 4 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.6-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 50 64 100 78 2.3-2.5 2593/3.3=26, 2596/2.5=22...(7) HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.6-5.7 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-2.4 3.0=100 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: * QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.1-2.2 1521=95, 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 2.0-2.7 1530=83, 1521/3.0=81...(8) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.84: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-4.6 2.0/1476=92, ~1497=71...(9) HB3 PRO 38 + HB3 ASP 37 OK 54 99 55 100 5.6-6.4 2.9/1476=81, ~1497=58...(9) HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 8.4-12.3 Violated in 20 structures by 5.21 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 2.9-3.9 1492/1.8=71, 3899=53...(6) HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 6.8-7.3 Violated in 7 structures by 0.08 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.67: HG2 PRO 58 + HB3 ASP 420 OK 67 96 100 70 4.1-5.0 1489/1.8=52, 1536=27, 805/4.1=14 HB VAL 119 - HB3 ASP 120 poor 18 81 23 - 5.3-6.3 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 7.7-8.5 Violated in 20 structures by 0.55 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 4.3-5.0 2.1/1485=88, 1490/1.8=75...(7) Violated in 18 structures by 0.28 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.69: QG2 VAL 119 + HB3 ASP 120 OK 69 96 73 99 3.8-6.4 1491/1.8=76, 806/1494=74...(6) Violated in 9 structures by 0.66 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.91: HG2 PRO 58 + HB2 ASP 420 OK 86 99 100 86 2.5-3.2 1486/1.8=75...(4) HB VAL 119 + HB2 ASP 120 OK 36 90 43 94 4.3-5.7 3968/1496=51...(5) QG GLU 54 - HB2 ASP 420 far 0 97 0 - 6.9-7.4 Violated in 0 structures by 0.00 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 4.7-5.2 2.1/1492=88, 1487/1.8=80...(6) Violated in 20 structures by 0.60 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.96: * QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 3.0-5.7 3957=85, 1488/1.8=83...(5) Violated in 8 structures by 0.31 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.96: * HA ALA 117 + HB2 ASP 120 OK 96 97 100 99 3.2-3.9 1485/1.8=75, 3900=59...(8) HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 5.3-5.8 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 9.5-10.2 Violated in 8 structures by 0.05 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 2.7-2.9 1495/1.8=74, 597/1494=63...(5) H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.2-10.1 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 2.5-2.8 804/1.8=73, 4.1=49...(7) 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 2 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 100 97 3.8-4.0 1493/1.8=75, 597/1496=60...(5) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.9-9.5 Violated in 17 structures by 0.10 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 2.2-2.5 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 2.0-3.0 1529=81, 1475/3.0=80...(8) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.81: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.4 2.0/1497=87, ~1476=61...(9) HB3 PRO 38 + HB2 ASP 37 OK 44 99 45 100 5.3-6.0 2.9/1497=74, ~1476=49...(9) HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 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 2.3-2.4 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 2 assignments used, quality = 1.00: * HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.6-4.7 2.3/1556=97, 2.3/1501=95...(14) HB2 PRO 38 + HA2 GLY 39 OK 95 96 100 100 5.1-5.4 644/3.0=74, 1517/1504=50...(10) 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 poor 14 68 20 - 5.8-7.4 HB3 PRO 38 - HA2 GLY 39 far 0 100 0 - 6.2-6.4 Violated in 20 structures by 1.26 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 4.7-4.9 1510/1.8=72, 646/3.0=57...(4) Violated in 20 structures by 0.45 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 2.4-2.5 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 3.3-3.4 1554=98, 1501/1.8=74...(11) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 5.0-5.1 2.9/1505=91, 2.9/1506=91...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 9.4-9.9 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.8-10.2 Violated in 20 structures by 0.04 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 4.5-4.5 2.3/1505=95, 2.3/1506=95...(13) HB2 PRO 38 + HA3 GLY 39 OK 100 100 100 100 4.5-4.7 644/3.0=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 5.0-5.1 2.3/1505=89, 2.3/1506=89...(13) HB2 GLU 41 - HA3 GLY 39 lone 0 57 75 1 4.3-6.0 Violated in 20 structures by 0.31 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 3.8-4.2 1504/1.8=83, 646/3.0=62 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 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.6-4.6 2.9/1556=96, 2.9/1501=94...(13) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 9.2-9.7 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: * H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.9-3.0 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 2.3-2.4 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 2.3-2.4 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 = 0.96: * QB ALA 42 + HB2 PRO 38 OK 96 99 100 97 1.9-2.2 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 - 8.0-9.7 Violated in 20 structures by 4.53 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 3.6-4.0 ~1129=19, ~3813=17...(13) HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.2-6.7 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 6.4-6.8 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.6-7.9 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 8.4-9.0 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.1-2.2 1475=100, 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 4.0-4.1 1475/2.0=95, 4.9/3=39...(10) Violated in 20 structures by 0.27 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 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 2 out of 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 OK 46 97 100 47 3.4-4.1 2451/2.1=13, ~2457=13...(6) HB2 GLN 64 - HG LEU 68 far 0 79 0 - 4.6-4.8 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.7-7.8 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 9.1-11.6 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 = 0.89: * QB ALA 42 + QG PRO 38 OK 89 100 100 89 2.4-3.1 1517/2.2=55, 4.7/1528=37...(6) QB ALA 42 - HG LEU 68 far 0 99 0 - 8.8-9.7 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 6 assignments used, quality = 0.96: * HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 3.0-3.0 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 7.1-7.3 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.3-8.7 QG ARG 108 - QG PRO 38 far 0 100 0 - 9.2-12.7 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.2-10.5 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 9.4-9.5 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 = 0.40: * QB ALA 43 + QG PRO 38 OK 40 100 100 40 4.4-4.8 4.7/1526=37, ~3807=6 QB ALA 43 - HG LEU 68 far 0 99 0 - 5.4-6.0 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.4-6.5 QG ARG 74 - QG PRO 38 far 0 68 0 - 7.3-8.4 QG ARG 48 - HG LEU 68 far 0 98 0 - 8.5-9.4 HG LEU 45 - QG PRO 38 far 0 100 0 - 8.7-10.3 QB ALA 95 - HG LEU 368 far 0 99 0 - 9.3-9.9 HG LEU 45 - HG LEU 68 far 0 99 0 - 9.7-12.8 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.8-10.1 Violated in 20 structures by 0.91 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.0 1497=100, 3.0/1475=87...(8) Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: * HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-2.7 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 2 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 - 8.5-8.6 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 2 assignments used, quality = 1.00: * QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 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 2.6-2.8 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 5 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 lone 5 60 53 14 4.7-5.4 1628/1629=12, 751/750=2 QB PRO 75 - QB PRO 40 far 0 76 0 - 8.2-8.9 QB GLU 85 - QB PRO 40 far 0 97 0 - 8.7-9.1 QG GLU 90 - QB PRO 40 far 0 63 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: * QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 358 OK 59 81 95 76 4.1-5.0 1486=49, 1.8/1489=39...(4) HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 7.1-7.6 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.0-8.4 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.9-10.1 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 - 7.4-7.7 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.0-9.5 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 - 6.7-6.7 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.8-9.1 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 9.4-11.1 HG3 GLU 114 - HG3 PRO 40 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.7-6.9 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 - 7.4-21.5 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 5.3-5.6 642/641=50 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 7.6-8.4 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 8.1-8.5 Violated in 20 structures by 0.87 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 - 7.0-7.4 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 6.1-6.4 QB TYR 52 - HD3 PRO 398 far 0 87 0 - 7.3-7.6 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 8.2-9.2 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 8.5-8.9 Violated in 20 structures by 1.53 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 8 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 36 48 100 75 1.9-3.9 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 - 6.7-6.9 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 8.6-12.3 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 9.2-10.0 HG3 GLU 114 - HD2 PRO 40 far 0 97 0 - 9.5-12.5 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.9-14.3 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 3.3-3.4 1506=99, 1.8/1501=75...(11) Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.3-2.4 1501=100, 1556/1.8=80...(12) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 8.3-8.5 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.99: * HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 100 2.5-2.6 3.7=65, 1.8/1557=63...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.7-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.4-7.6 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: * HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.4-2.5 3.7=81, 1.8/1556=79...(13) HA LEU 86 - HD2 PRO 40 far 0 63 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.91: H GLU 41 + HD3 PRO 40 OK 91 92 100 99 3.8-3.9 1560/1.8=79, 1562/2.3=74...(4) H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: * H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.5-4.6 641=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 2.7-2.7 1558/1.8=79, 1562/2.3=74...(4) H ARG 124 - HD2 PRO 126 poor 15 48 30 - 5.8-7.4 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.8-9.2 H GLY 121 - HD2 PRO 126 far 0 68 0 - 9.9-13.7 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 4.7-4.8 641/1.8=93, 4.8=92...(13) Violated in 20 structures by 0.07 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 4.0-4.2 1566/1.8=81, 3.6/1546=71...(5) H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.0-7.6 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 3 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 7.1-7.2 H GLY 127 - HG3 PRO 98 far 0 47 0 - 8.7-20.5 H SER 79 - HG3 PRO 40 far 0 57 0 - 8.8-9.4 Violated in 20 structures by 2.37 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLU 41 + HG2 PRO 40 OK 99 100 100 99 2.5-2.7 1562/1.8=73, 3.6/1547=66...(5) H GLY 121 - HG2 PRO 358 far 0 99 0 - 6.3-6.7 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.1-7.9 H ALA 115 - HG2 PRO 358 far 0 83 0 - 8.4-8.6 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 2.0-2.2 221/2.2=94, 51/2.2=91...(12) H LEU 86 - QB PRO 40 far 0 99 0 - 8.2-8.5 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 3.3-3.4 4.0=100 H ARG 70 - QB PRO 40 far 0 100 0 - 7.9-8.4 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 4 assignments used, quality = 1.00: * HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 8.3-12.3 HG2 ARG 78 - HG3 GLU 41 far 0 65 0 - 9.1-12.9 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.6-11.4 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 2 assignments used, quality = 1.00: * HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.0-3.9 4.2=100 HA PRO 109 - HG3 GLU 41 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.5-4.2 4.2=100 HA PRO 109 - HG2 GLU 41 far 0 100 0 - 7.7-10.5 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: H ARG 46 + HA ALA 43 OK 99 100 100 99 3.2-3.5 664/1584=64, 127/3.6=47...(9) * H ARG 46 + HA ALA 42 OK 76 95 100 80 4.5-5.2 669/1581=47, 665/1583=28...(5) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 5 assignments used, quality = 1.00: * H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.8 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.8 3.0=100 H ALA 43 + HA ALA 42 OK 77 83 100 94 3.5-3.6 3.6=73, 698/2.1=59...(7) H ALA 42 - HA ALA 43 far 0 100 0 - 5.2-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.96: H LEU 45 + HA ALA 43 OK 85 87 100 98 3.9-4.5 124/3.6=51, 680=47...(9) * H LEU 45 + HA ALA 42 OK 72 79 100 90 3.6-3.9 688/1581=49, 680=39...(7) 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 95 4.1-4.6 121/3.6=64, 579/3.0=63...(7) 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 81 84 100 96 2.8-3.9 2.9/1584=68, 694/3.0=43...(8) * QD ARG 46 + HA ALA 42 OK 68 92 100 74 4.1-5.2 694/3.6=39, 1797/2.1=35...(5) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.5-9.2 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 9.0-10.2 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.9-10.2 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 4 assignments used, quality = 0.74: * QD1 LEU 45 + HA ALA 42 OK 74 94 90 87 2.6-5.4 1948=63, 1951/3.0=25...(6) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 5.7-6.8 QD1 LEU 89 - HA ALA 42 far 0 91 0 - 8.3-11.2 QD2 LEU 93 - HA ALA 42 far 0 56 0 - 9.6-12.7 Violated in 1 structures by 0.09 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.98: * QD2 LEU 68 + HA ALA 43 OK 98 100 100 99 3.6-4.4 2504/2.1=90...(6) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.3-8.2 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.8-10.3 Violated in 2 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.95: HB2 LEU 45 + HA ALA 43 OK 84 100 93 91 4.6-5.2 1875=62, 1.8/1868=46...(6) * HB2 LEU 45 + HA ALA 42 OK 72 95 100 76 3.0-3.7 3.1/1581=55, 685/680=22...(5) QB ARG 48 - HA ALA 43 far 0 78 0 - 7.3-8.1 QB ARG 48 - HA ALA 42 far 0 71 0 - 8.1-8.8 HB2 ARG 108 - HA ALA 42 far 0 95 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.89: * QB ARG 46 + HA ALA 43 OK 89 99 100 91 2.5-3.0 1627/2.1=50...(8) QB ARG 46 - HA ALA 42 far 0 93 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 2 out of 6 assignments used, quality = 0.66: HB2 PRO 38 + HA ALA 42 OK 55 63 100 87 4.2-4.8 ~1526=64, 1517/2.1=59 HG2 GLU 41 + HA ALA 42 OK 23 66 80 44 4.3-6.6 ~701=44 HB2 PRO 38 - HA ALA 43 far 7 71 10 - 6.0-7.0 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.5-9.2 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.7-7.8 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.7-9.2 Violated in 0 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 = 1.00: * QQG VAL 104 + HA ALA 102 OK 100 100 100 100 4.2-4.3 3593/2.1=91, 1219/513=64...(10) QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.2-6.3 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.6-7.1 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 7.4-8.3 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.92: * QB GLN 105 + HA ALA 102 OK 92 99 100 92 2.6-2.7 1216/513=47, 3.9/496=28...(10) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.9-9.0 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 4.2-4.3 4097/2.1=48...(15) * QG GLN 105 + HA ALA 102 OK 76 76 100 100 3.8-4.0 2.1/1587=86, 2.9/496=51...(9) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.6-6.7 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 - 9.3-9.8 Violated in 20 structures by 5.54 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 3.4-3.8 496=99, 3.9/1587=76...(9) Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: * H ARG 103 + HA ALA 102 OK 93 93 100 100 3.5-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.6-6.7 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 2.8-2.8 2.9=100 H GLY 106 + HA ALA 102 OK 73 92 100 79 4.6-4.9 4.0/1587=45, 522=34...(4) Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + HA ALA 102 OK 100 100 100 100 3.7-3.8 513=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 2.7-2.8 8209=87, 8215/8145=77...(16) Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.87: * QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 4.1-4.9 2.1/8209=79, 889/882=72...(12) Violated in 15 structures by 0.31 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 2.4-4.7 2.1/1598=91, 3.2/8142=70...(11) Violated in 3 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 2.8-3.4 2395/8145=56...(13) QD2 LEU 89 - QB ALA 361 far 0 93 0 - 7.1-9.4 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.91: * HG LEU 65 + QB ALA 61 OK 82 83 100 99 3.1-3.8 2.1/1598=81, 2.1/1597=63...(9) QG2 VAL 119 + QB ALA 361 OK 50 93 58 93 5.4-6.6 8189/233=63, 250/244=52...(5) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.3-7.7 Violated in 0 structures by 0.00 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 3.0-3.3 1768=68, 894/892=50...(10) HB3 LEU 62 - QB ALA 61 far 0 89 0 - 5.4-5.4 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 5.6-6.2 Violated in 0 structures by 0.00 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 55 - QB ALA 61 far 0 97 0 - 6.9-7.3 QB ALA 115 - QB ALA 361 far 0 87 0 - 7.0-7.2 Violated in 20 structures by 2.93 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 4.7-5.0 2.3/1665=97, 4.0/233=78...(6) Violated in 15 structures by 0.09 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 2 out of 8 assignments used, quality = 0.96: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.7-3.8 3.0/882=84, 2368/1598=51...(13) HD3 PRO 58 + QB ALA 61 OK 79 95 88 96 5.3-5.9 3.6/1605=69...(7) HA GLU 54 - QB ALA 61 far 3 60 5 - 5.7-6.2 HA GLU 113 - QB ALA 361 far 0 100 0 - 7.1-7.8 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.1-8.7 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 8.3-8.8 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.9-10.0 HA3 GLY 94 - QB ALA 361 far 0 93 0 - 9.0-9.3 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 4 assignments used, quality = 0.98: * HA GLN 59 + QB ALA 61 OK 95 96 100 99 4.8-5.0 877/882=75, 3.5/1671=62...(9) HA PHE 92 + QB ALA 361 OK 64 71 100 91 4.2-4.7 84/266=53, 3240/277=38...(7) HA PRO 112 - QB ALA 361 far 0 96 0 - 7.2-7.9 HA GLN 91 - QB ALA 361 far 0 100 0 - 7.7-8.5 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 2.3-3.0 46/233=52, 42/244=43...(9) 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 2 assignments used, quality = 0.51: HG3 GLU 60 + QB ALA 61 OK 51 63 90 90 4.3-5.8 5.0/1671=37...(9) HB VAL 88 - QB ALA 361 far 0 100 0 - 8.0-8.5 Violated in 20 structures by 0.83 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.84: * QG GLU 53 + QB ALA 61 OK 84 96 100 88 3.5-3.9 2078/1600=40...(6) HB2 GLU 60 - QB ALA 61 far 0 92 0 - 5.2-5.4 HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.3-5.5 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.1-7.6 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.8-8.2 QB GLU 85 - QB ALA 361 far 0 87 0 - 9.0-9.7 QG GLU 90 - QB ALA 361 far 0 100 0 - 9.9-11.1 Violated in 17 structures by 0.17 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 - 7.8-8.7 Violated in 20 structures by 1.92 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 2.4-2.7 2.1/3465=54, 3317=30...(32) Violated in 0 structures by 0.00 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.50: * QG1 VAL 119 + QG2 ILE 100 OK 50 63 100 80 2.0-2.4 3951/1609=28...(14) Violated in 2 structures by 0.08 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 2.0-2.1 3.2=100 HB3 LEU 122 + QG2 ILE 100 OK 70 100 98 72 3.6-4.6 3473/3.2=18, 423/3.2=15...(16) HB2 LEU 96 + QG2 ILE 100 OK 64 65 100 98 2.9-3.1 3.2/1609=51, 3.2/3465=47...(22) Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.90: HG3 GLN 101 + QG2 ILE 100 OK 71 78 100 90 4.6-4.8 3.0/3512=28...(13) HB2 GLN 101 + QG2 ILE 100 OK 65 68 100 95 3.8-4.0 1.8/3512=38, 4.1/1677=36...(14) QB GLU 99 - QG2 ILE 100 far 0 92 0 - 5.3-5.6 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.9-6.1 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 6.2-7.1 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 6.6-9.7 Violated in 20 structures by 0.22 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.94: QG GLU 99 + QG2 ILE 100 OK 94 96 100 99 4.3-5.0 3477/3.2=56, 3457/2.1=51...(12) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 5.9-10.0 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.3-7.3 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.8-14.2 Violated in 20 structures by 0.55 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 4.5-4.6 2728/3.2=64, 3378/2.1=63...(33) QD ARG 103 - QG2 ILE 100 far 12 100 13 - 3.5-5.8 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 7.3-10.0 Violated in 20 structures by 0.60 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 5.1-5.4 3590/1609=42...(5) * HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 3.0-3.1 1.8/1614=80, 3483/2.1=54...(35) HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 6.3-6.8 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.5-8.7 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 8.9-11.8 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.9-10.4 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 2.5-2.6 3.2=100 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 8.2-8.4 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 2.2-2.7 2.1/1619=75, 8208=65...(25) Violated in 0 structures by 0.00 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 3.4-3.7 8301=88, 2.1/1618=54...(22) Violated in 20 structures by 0.43 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: HB3 PRO 58 + QB ALA 416 OK 99 100 100 100 3.4-3.5 2138=67, 8252/2.1=52...(16) HB2 PRO 112 + QB ALA 116 OK 62 87 100 71 4.1-4.3 8303/8301=30...(7) QB GLN 59 + QB ALA 416 OK 54 57 100 95 3.9-4.1 2.5/1622=50, 2.5/2206=35...(10) HG2 PRO 109 - QB ALA 116 far 0 68 0 - 7.5-7.6 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.1-9.4 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 7 assignments used, quality = 0.97: HG2 PRO 58 + QB ALA 416 OK 88 89 100 99 2.5-2.8 2.3/2138=59, 2.3/2132=49...(14) HG3 GLU 113 + QB ALA 116 OK 75 83 100 90 4.6-4.8 4.0/1623=43, 3839=39...(7) HB VAL 119 - QB ALA 116 poor 19 68 28 - 3.9-5.8 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.9-8.1 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 7.1-7.2 QG GLU 54 - QB ALA 416 far 0 83 0 - 7.7-8.1 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.69: HG3 GLN 59 + QB ALA 416 OK 69 71 100 97 2.8-4.3 1.8/2206=50, 3.5/850=45...(7) QG GLN 107 - QB ALA 116 far 0 93 0 - 8.3-8.8 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 8.3-9.0 Violated in 19 structures by 0.67 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.91: * HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.5-2.7 3842=70, 3837/8301=33...(17) HD3 PRO 58 - QB ALA 416 far 0 100 0 - 4.9-5.1 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.9-7.0 HA GLU 54 - QB ALA 416 far 0 87 0 - 7.9-8.1 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.6-8.8 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 9.0-9.3 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.9-10.1 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 4 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.9-3.9 2.9/1294=75, 2075=53...(10) HA2 GLY 57 - QB ALA 416 far 0 81 0 - 6.3-6.5 HA GLU 60 - QB ALA 416 far 0 99 0 - 6.7-6.8 HA THR 56 - QB ALA 416 far 0 73 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 416 OK 100 100 100 100 4.0-4.1 2.3/2138=89, 2.3/2132=81...(13) Violated in 0 structures by 0.00 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 343 far 0 63 0 - 8.2-8.8 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.4-9.2 Violated in 20 structures by 3.90 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.70: * QB ARG 46 + QB ALA 43 OK 70 73 100 95 3.7-4.2 1584/2.1=58...(8) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.5-7.3 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 9.4-10.0 Violated in 17 structures by 0.16 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.40: * QB GLN 71 + QB ALA 43 OK 40 97 100 41 1.9-2.5 2341/1652=39, 4.0/1654=3 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.3-6.9 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.8-7.5 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.7-9.2 QG GLU 90 - QB ALA 43 far 0 97 0 - 8.8-10.8 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 2.6-3.4 3.0/1632=59, 2633=44...(14) HA ARG 44 + QB ALA 43 OK 88 93 100 94 3.7-3.8 3.0/716=58, 1842/1651=23...(16) QB PRO 40 + QB ALA 43 OK 88 97 100 91 4.1-4.6 2.2/1631=69, 1567/223=33...(12) HD3 ARG 78 - QB ALA 43 far 0 71 0 - 9.1-10.9 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 3 assignments used, quality = 0.81: * HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 2.0-2.3 3.0/1632=76, 1.8/2633=60...(11) HB2 PHE 47 + QB ALA 43 OK 47 81 100 58 3.7-4.1 1976/2633=25, 674/678=19...(6) HD2 ARG 108 - QB ALA 43 far 0 76 0 - 9.7-13.7 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 2.8-3.6 51/223=45, 740/697=38...(5) Violated in 8 structures by 0.06 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.85: * HA TRP 72 + QB ALA 43 OK 85 93 100 91 2.8-3.1 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 = 0.99: * QD2 LEU 68 + QB ALA 43 OK 99 100 100 99 3.3-3.8 2504=87, 2505/1627=62...(10) HG LEU 65 - QB ALA 43 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.12 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QE MET 83 far 2 39 5 - 4.4-5.0 QD1 LEU 73 - QE MET 83 far 0 100 0 - 5.7-6.1 QD1 LEU 73 - QE MET 383 far 0 100 0 - 6.7-7.7 Violated in 20 structures by 1.36 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 - QE MET 383 poor 13 100 33 39 3.8-5.5 3002/3.4=10, 2861/8127=7...(10) QD1 LEU 84 - QE MET 83 far 0 100 0 - 4.5-6.4 QD1 LEU 87 - QE MET 383 far 0 100 0 - 8.2-8.7 QD1 LEU 87 - QE MET 83 far 0 100 0 - 8.4-8.6 Violated in 20 structures by 1.33 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.8-3.0 3.4=100 HG2 MET 83 - QE MET 383 far 0 100 0 - 5.9-6.1 HB2 CYS 69 - QE MET 83 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 6.7-7.2 Violated in 20 structures by 3.99 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 2 out of 4 assignments used, quality = 0.85: * HA LYS 80 + QE MET 83 OK 75 98 100 77 1.9-2.2 3.6/1649=22, 730/8123=20...(10) HA LYS 80 + QE MET 383 OK 41 98 88 48 4.2-4.8 2861/1636=29, 730/8123=9...(6) HA LEU 84 - QE MET 383 far 0 87 0 - 7.0-7.6 HA LEU 84 - QE MET 83 far 0 87 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.98: * HA MET 83 + QE MET 83 OK 98 100 100 98 4.2-4.5 3.0/1648=51, 2971/3.4=49...(10) HA MET 83 - QE MET 383 far 0 100 0 - 7.3-7.6 Violated in 20 structures by 0.82 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.38: HD3 PRO 75 + QE MET 83 OK 38 63 100 61 4.4-4.7 3.6/1643=56, 311/1012=6...(4) HA LEU 73 - QE MET 83 far 0 60 0 - 5.6-5.9 QD ARG 74 - QE MET 83 far 0 97 0 - 7.0-7.3 HD3 PRO 75 - QE MET 383 far 0 63 0 - 7.1-8.1 HA LEU 73 - QE MET 383 far 0 60 0 - 9.3-9.9 HD2 ARG 70 - QE MET 83 far 0 78 0 - 9.5-10.0 Violated in 20 structures by 0.66 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.40: HD2 ARG 78 + QE MET 83 OK 40 92 45 96 4.5-6.0 4.0/1645=59...(12) HD2 ARG 78 - QE MET 383 far 0 92 0 - 9.5-11.4 Violated in 20 structures by 1.57 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.79: HA PRO 75 + QE MET 83 OK 79 99 100 80 1.9-1.9 3.6/1641=43...(4) HA PRO 75 - QE MET 383 far 0 99 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.94: HA SER 79 + QE MET 83 OK 80 100 100 80 2.9-3.5 3.0/1034=36, 3.6/1650=29...(6) HB2 SER 79 + QE MET 83 OK 70 100 100 70 4.4-4.8 4.2/1034=27, 4.5/1650=24...(5) HA VAL 77 - QE MET 83 poor 17 76 30 74 5.7-6.2 3.6/1647=68, 3.0/1018=19 HA SER 79 - QE MET 383 far 0 100 0 - 7.1-8.0 HB2 SER 79 - QE MET 383 far 0 100 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.85 A): 1 out of 5 assignments used, quality = 0.92: HB3 ARG 78 + QE MET 83 OK 92 100 100 92 2.7-3.3 1026/1647=25...(15) HG3 ARG 70 - QE MET 83 far 0 100 0 - 8.2-9.0 HB3 ARG 78 - QE MET 383 far 0 100 0 - 8.3-9.1 Violated in 17 structures by 0.16 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 4.1-4.3 338/1648=64, 335/1649=58...(11) H GLU 85 - QE MET 83 far 0 99 0 - 6.6-6.9 H GLN 82 - QE MET 383 far 0 92 0 - 7.4-7.9 H GLU 85 - QE MET 383 far 0 99 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.84: H ARG 78 + QE MET 83 OK 84 87 100 97 3.7-4.0 1026/1645=51...(14) H LEU 84 - QE MET 83 far 0 100 0 - 5.1-5.3 H LEU 84 - QE MET 383 far 0 100 0 - 6.3-6.9 H ARG 78 - QE MET 383 far 0 87 0 - 8.9-9.7 Violated in 20 structures by 0.26 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 3.1-3.3 3.0/1640=62, 1068/3.4=54...(16) H MET 83 - QE MET 383 far 0 93 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H GLU 81 + QE MET 83 OK 98 100 100 98 4.4-4.7 335/1646=61, 336/1648=56...(9) H GLU 81 - QE MET 383 far 0 100 0 - 6.5-7.0 Violated in 5 structures by 0.00 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.89: * H LYS 80 + QE MET 83 OK 80 81 100 99 2.7-3.5 3.0/1639=63, 4.4/1649=57...(12) H LYS 80 + QE MET 383 OK 47 81 100 58 5.7-6.6 3.0/8127=35, 5.3/8123=19...(5) Violated in 0 structures by 0.00 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 4.5-4.7 223=93, 50/1632=63...(12) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.9-8.4 Violated in 20 structures by 0.88 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 97 2.8-3.5 2.9/1632=68...(10) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.4-6.8 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 4.5-4.8 3.5/1627=69...(11) Violated in 20 structures by 0.14 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.95: * H ALA 43 + QB ALA 43 OK 95 99 100 96 2.0-2.2 697=85, 121/716=32...(9) H ALA 42 - QB ALA 43 poor 16 97 23 72 4.2-4.5 4.4/697=25, 579/716=25...(10) HE21 GLN 71 - QB ALA 43 poor 9 100 23 40 4.3-5.0 4.0/1628=27, 282/1633=17 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: * H ARG 44 + QB ALA 43 OK 97 97 100 100 2.4-2.9 716=100, 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 4 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 416 OK 100 100 100 100 2.0-2.5 856=83, 1.7/850=69...(18) QD PHE 92 + QB ALA 116 OK 98 100 100 98 4.0-4.2 2.2/162=54, 8254/2138=40...(13) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 2.2-3.0 176=57, 2.2/162=54...(13) H LEU 96 - QB ALA 116 far 0 83 0 - 8.0-8.3 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 2.6-3.2 2.2/176=73, 162=71...(19) QD PHE 50 - QB ALA 416 far 0 100 0 - 8.4-8.7 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 1.9-2.9 850=97, 1.7/856=84...(17) H GLY 57 - QB ALA 416 far 0 97 0 - 7.8-8.0 H LEU 122 - QB ALA 116 far 0 85 0 - 8.0-8.5 H ALA 95 - QB ALA 116 far 0 96 0 - 8.4-8.8 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 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 - 5.4-5.7 H GLY 94 - QB ALA 116 far 0 100 0 - 9.0-9.4 H GLU 90 - QB ALA 116 far 0 68 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.82: H VAL 119 + QB ALA 116 OK 82 100 100 82 4.7-5.1 584/2.1=38, 582/162=31...(6) H GLN 91 - QB ALA 116 far 0 96 0 - 9.5-9.8 Violated in 20 structures by 1.07 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 4.5-4.7 889/1619=81, 885/8139=80...(8) H LEU 93 - QB ALA 116 far 0 85 0 - 6.9-7.2 H GLN 64 - QB ALA 416 far 0 93 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 116 + QB ALA 116 OK 99 100 100 99 2.2-2.2 981=88, 533/1294=39...(18) H GLN 59 + QB ALA 416 OK 87 92 100 95 3.1-3.2 840=29, 3.2/8137=24...(16) H LEU 89 - QB ALA 116 far 0 100 0 - 8.2-8.8 H GLN 101 - QB ALA 116 far 0 99 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 113 + QB ALA 116 OK 100 100 100 100 4.4-4.6 1271=97, 3.0/1623=90...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 8.8-8.9 H VAL 88 - QB ALA 116 far 0 60 0 - 9.7-10.2 Violated in 0 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 3.1-3.7 2.2/244=73, 233=73...(12) Violated in 15 structures by 0.16 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 2.9-3.3 244=77, 2.2/233=70...(14) 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 = 0.99: QE PHE 92 + QB ALA 361 OK 98 100 100 98 2.7-3.1 158=50, 2.2/171=46...(12) QD PHE 50 + QB ALA 61 OK 78 78 100 99 3.6-3.9 2.2/266=69, 277=69...(11) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 8.1-8.5 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 1.9-2.3 266=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 - 6.5-7.1 H GLU 67 - QB ALA 61 far 0 93 0 - 7.5-7.9 Violated in 20 structures by 2.76 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 2.1-2.2 3.1=91, 177/882=40...(11) H GLU 114 - QB ALA 361 far 0 76 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 62 + QB ALA 61 OK 100 100 100 100 2.5-2.6 882=99, 177/892=54...(19) H GLN 64 + QB ALA 61 OK 72 100 100 72 4.3-4.4 2255/2.1=26, 80/277=20...(11) H LEU 93 - QB ALA 361 far 0 98 0 - 6.9-7.4 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 4.1-4.4 172/892=71, 2256/2.1=59...(8) H CYS 69 - QB ALA 61 far 0 100 0 - 8.6-9.2 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 2 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 82 83 100 100 4.7-5.1 3.6/1605=69, 162/892=52...(13) * H GLU 53 + QB ALA 61 OK 74 78 100 95 3.6-4.0 4.5/1607=53, 4.8/244=52...(6) Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.98: H LEU 96 + QG2 ILE 100 OK 98 98 100 100 5.1-5.3 1188/1609=79...(13) HE22 GLN 107 - QG2 ILE 100 far 0 68 0 - 6.4-7.5 QD PHE 92 - QG2 ILE 100 far 0 99 0 - 6.5-6.8 HE22 GLN 59 - QG2 ILE 400 far 0 96 0 - 7.9-9.2 Violated in 20 structures by 0.55 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 3.6-3.7 4.1=83, 3495/2.1=72...(26) H ARG 103 + QG2 ILE 100 OK 81 89 100 91 4.0-4.1 486/1676=33, 238/3.2=31...(14) 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 = 0.99: HE21 GLN 101 + QG2 ILE 100 OK 88 89 100 100 5.1-5.3 1201/1609=62...(12) * H LEU 122 + QG2 ILE 100 OK 88 99 100 88 4.6-5.0 1328/1610=44...(10) H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.0-7.2 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 8.3-8.9 H GLY 57 - QG2 ILE 400 far 0 78 0 - 8.9-9.6 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 = 0.98: * H VAL 104 + QG2 ILE 100 OK 96 99 100 98 3.5-3.7 737/3.2=67, 725/1609=60...(9) H GLY 121 + QG2 ILE 100 OK 39 99 53 75 5.7-6.0 1321/1610=50...(5) H ARG 124 - QG2 ILE 100 far 0 63 0 - 6.4-7.3 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 2.7-2.9 4.3=73, 3494/2.1=70...(23) H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.0-14.4 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.1-7.6 H GLN 59 - QG2 ILE 400 far 0 83 0 - 8.6-8.9 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 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 415 OK 100 100 100 100 4.5-4.9 8215/145=73...(12) HB3 ARG 44 - QB ALA 115 far 0 97 0 - 9.9-10.7 Violated in 20 structures by 0.35 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.76: * QD1 LEU 96 + QB ALA 115 OK 76 81 100 94 3.1-3.6 165/1688=46, 148/145=43...(12) Violated in 0 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.55: * QD2 LEU 89 + QB ALA 115 OK 55 65 100 84 2.4-4.3 1287/3.1=33...(11) QD1 LEU 65 - QB ALA 415 far 0 97 0 - 6.3-6.5 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 9.3-9.7 Violated in 16 structures by 0.31 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.87: QD2 LEU 118 + QB ALA 115 OK 79 81 100 97 3.2-3.5 3937/2.1=38, ~3942=31...(23) * QQG VAL 104 + QB ALA 115 OK 40 78 100 51 1.8-1.9 3580/1688=17...(9) QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.8-5.4 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.9-5.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 6.1-6.4 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 6.4-7.0 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.9-7.8 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 7.4-8.1 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.8-8.5 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 1.9-2.0 2.3/3686=56, 3887/2.1=56...(20) HG LEU 89 + QB ALA 115 OK 72 89 90 90 4.2-5.4 2.1/1680=84, ~1287=28...(4) HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.4-9.4 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.6-8.2 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.9-8.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 4 out of 8 assignments used, quality = 0.99: HB3 PRO 112 + QB ALA 115 OK 89 100 100 89 4.5-4.9 2.3/3742=62, ~3804=22...(8) * HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 3.1-3.4 1283/3.1=51, 3686=48...(16) HG LEU 118 + QB ALA 115 OK 71 73 100 97 3.5-3.7 2.1/1681=49, ~3942=38...(14) HB2 LEU 93 + QB ALA 115 OK 22 83 38 71 4.7-5.2 3.0/1684=20, 3.2/3253=18...(10) HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.5-6.7 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.0-7.2 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.1-8.1 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.4-8.4 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 6 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 3.1-3.4 1.8/3686=58, 3704/3.1=50...(19) * HG LEU 93 + QB ALA 115 OK 77 100 100 77 3.0-3.8 2.1/3253=24, 2.1/3252=22...(10) HB VAL 104 + QB ALA 115 OK 26 60 100 43 3.1-3.8 1.9/1681=27...(4) HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.0-6.4 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.8-8.6 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 3 out of 9 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 99 100 100 99 3.6-3.7 3859/3.1=50...(19) * HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 2.9-3.1 2.3/3686=51, 2.3/1686=43...(17) HB2 PRO 112 + QB ALA 115 OK 72 85 95 89 4.7-5.0 2.3/3742=62, 1.8/1683=25...(9) HB2 LEU 118 - QB ALA 115 far 0 100 0 - 5.3-5.6 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.5-7.0 QG GLU 90 - QB ALA 115 far 0 76 0 - 8.0-8.8 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.0-8.6 QB GLN 59 - QB ALA 415 far 0 99 0 - 8.3-8.4 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: * HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 4.2-4.4 3.0/3686=70, 1.8/3671=64...(17) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 92 + QB ALA 115 OK 100 100 100 100 2.7-3.1 145=98, 2.2/1688=65...(17) HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.1-6.7 H LEU 96 - QB ALA 115 far 0 95 0 - 6.6-6.8 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.9-2.4 2.2/145=76, 180=65...(14) QD PHE 50 - QB ALA 415 far 0 71 0 - 9.3-9.7 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 4.3-4.4 534/3.1=72, 1279/1680=48...(14) H LEU 118 + QB ALA 115 OK 81 92 100 88 4.7-4.8 574/1295=58, 586/2.1=38...(6) H ARG 123 - QB ALA 115 far 0 93 0 - 8.9-9.5 H ALA 61 - QB ALA 415 far 0 60 0 - 9.1-9.4 Violated in 20 structures by 0.05 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.99: * H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 3.1=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.3-5.9 H GLY 121 - QB ALA 115 far 0 97 0 - 7.6-7.8 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 2.7-2.9 982=100, 565/3.1=54...(17) H LEU 89 - QB ALA 115 far 0 100 0 - 6.9-7.4 H GLN 101 - QB ALA 115 far 0 99 0 - 7.3-7.9 H GLN 59 - QB ALA 415 far 0 95 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.7-5.1 3.6/3742=81, 543/3.1=74...(12) * H GLY 110 + QB ALA 115 OK 89 90 100 99 4.6-4.8 4.3/3686=64, 537/1263=61...(11) H VAL 88 - QB ALA 115 far 0 71 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.2-4.3 533/1695=76, 983=59...(13) H LEU 68 - QB ALA 63 far 0 64 0 - 6.3-6.4 H GLN 59 - QB ALA 417 far 0 81 0 - 6.6-6.8 H GLN 59 - QB ALA 63 far 0 45 0 - 6.8-7.1 Violated in 20 structures by 0.41 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.90: H LEU 118 + QB ALA 117 OK 90 97 100 92 2.2-2.5 1304=79, 574/1695=61 H GLU 114 - QB ALA 117 far 0 93 0 - 4.9-5.3 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.4-8.9 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 3 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 - 4.8-5.1 H ALA 61 - QB ALA 417 far 0 73 0 - 9.7-10.1 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 8 assignments used, quality = 0.45: * HA GLU 113 + QB ALA 117 OK 45 49 100 90 4.9-5.5 575/3.1=59, 1623/4.6=54...(6) HA ARG 66 - QB ALA 63 far 0 90 0 - 6.9-6.9 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 7.5-7.9 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.7-7.9 QA GLY 128 - QB ALA 117 far 0 43 0 - 7.9-18.2 HA GLU 113 - QB ALA 363 far 0 87 0 - 7.9-8.4 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.3-9.7 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 9.5-9.8 Violated in 20 structures by 1.05 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 2.8-2.9 911=88, 180/3.0=43...(13) H LEU 62 + QB ALA 63 OK 73 92 100 79 4.4-4.4 176/3.0=41, 876/2.1=31...(7) H LEU 62 - QB ALA 417 far 0 54 0 - 9.2-9.4 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 = 0.92: * H LEU 65 + QB ALA 63 OK 79 81 100 98 4.5-4.6 934=75, 4.6/911=48...(11) H ARG 66 + QB ALA 63 OK 59 68 100 87 5.0-5.1 2319/2.1=50, 4.6/934=40...(6) Violated in 20 structures by 0.27 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 2 assignments used, quality = 0.84: * H ALA 63 + QB ALA 63 OK 66 73 100 89 2.0-2.1 3.0=71, 180/911=29...(7) H ALA 117 + QB ALA 117 OK 54 61 100 89 2.1-2.2 1296=68, 574/3.7=30...(7) 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 2.7-2.8 817=97, 153/3.0=48...(9) H HIS 51 - QB ALA 55 far 0 99 0 - 9.2-9.7 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 66 4.4-4.4 4.6/1709=26, ~2117=17...(8) H GLU 53 - QB ALA 55 far 0 65 0 - 5.7-5.7 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 = 0.85: * HB2 GLU 53 + QB ALA 55 OK 85 97 100 88 2.6-2.7 2.5/1710=62...(9) QB ARG 123 - QB ALA 355 far 0 97 0 - 7.0-8.4 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 8.5-15.1 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 9.2-17.7 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 4.2-4.2 2077=90, 2.5/1709=60...(11) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 7.6-8.1 Violated in 20 structures by 0.70 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 3.9-4.3 2.1/1712=77, 8295=71...(12) Violated in 19 structures by 0.09 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 3.5-3.7 2.1/1711=65, 284/278=61...(9) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.1-8.4 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + QB ALA 395 OK 99 100 100 99 1.9-1.9 2059=61, 2.3/327=59...(8) HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.9-10.6 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 5.4-5.6 2.6/278=94, 1.8/2008=77...(8) HB2 PHE 47 - QB ALA 395 far 0 100 0 - 9.3-9.6 Violated in 20 structures by 0.84 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.5-4.6 3.5/1111=79, 4.8=74...(11) HD2 PRO 97 + QB ALA 95 OK 29 81 40 91 5.8-5.9 8343/8175=58...(6) HA LEU 62 - QB ALA 395 far 0 90 0 - 6.5-7.1 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 7.8-8.1 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.0-10.0 HA GLU 113 - QB ALA 95 far 0 100 0 - 9.5-10.1 Violated in 20 structures by 0.03 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 2.3-2.6 3232=43, 3.6/1726=32...(16) HA GLU 90 - QB ALA 95 far 0 89 0 - 6.8-7.3 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.7-9.8 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 = 0.97: HA PHE 50 + QB ALA 395 OK 90 90 100 100 5.5-5.7 81/278=72, 3.0/1714=54...(9) HA TYR 52 + QB ALA 395 OK 73 73 100 99 3.0-3.2 2.5/1713=78, 2.9/1727=72...(8) HA GLN 64 - QB ALA 395 far 0 100 0 - 9.3-9.7 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 10.0-10.9 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 3.2-3.4 3.0/8174=54, 151/1727=53...(4) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.95: * HE22 GLN 91 + QB ALA 95 OK 95 99 100 96 3.8-4.1 1.7/1720=78, 446/1111=44...(5) Violated in 14 structures by 0.02 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.62: * HE21 GLN 91 + QB ALA 95 OK 62 65 100 95 3.1-3.4 1.7/1719=74, 1064=53...(6) HE22 GLN 101 - QB ALA 95 far 2 93 3 - 5.5-5.8 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 96 98 100 98 2.6-2.8 3.7=82, 445/1111=57...(12) * QD PHE 92 + QB ALA 95 OK 65 68 100 96 3.4-3.7 2.2/160=48, 3.7/1716=42...(13) HE22 GLN 59 - QB ALA 395 far 0 57 0 - 9.9-10.6 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 2.5-2.9 278=97, 2.2/267=49...(15) * QE PHE 92 + QB ALA 95 OK 64 78 100 82 4.3-4.6 160=36, 2.2/1721=24...(10) HD2 HIS 51 - QB ALA 395 far 0 97 0 - 7.0-7.2 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 - 5.3-5.5 H GLY 57 - QB ALA 395 far 0 96 0 - 8.4-8.5 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 9.3-9.8 H PHE 47 - QB ALA 395 far 0 78 0 - 9.5-9.9 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 9.9-10.7 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 4.0-4.3 1177=80, 431/1111=75...(13) H ALA 61 - QB ALA 395 far 0 81 0 - 6.9-7.2 H GLU 90 - QB ALA 95 far 0 81 0 - 7.7-7.9 Violated in 19 structures by 0.14 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.96: * H LEU 93 + QB ALA 95 OK 96 96 100 100 4.5-4.6 3.6/1716=79, 3.0/3274=77...(16) H LEU 62 - QB ALA 395 far 0 68 0 - 6.8-7.1 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 7.3-7.6 H GLN 64 - QB ALA 395 far 0 89 0 - 8.1-8.5 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 2.6-2.9 792=99, 151/1718=54...(11) 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 4.4-4.5 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 5 assignments used, quality = 0.94: HB3 ARG 78 + QG2 VAL 77 OK 94 98 100 96 4.4-4.6 3.0/1730=59...(12) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 7.5-8.1 HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 7.7-9.1 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.9-10.5 Violated in 20 structures by 1.11 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 9 assignments used, quality = 0.73: HG2 ARG 78 + QG2 VAL 77 OK 73 85 100 86 2.2-3.1 3.0/1729=40...(12) QE MET 83 - QG2 VAL 77 far 0 73 0 - 4.9-5.1 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 6.3-6.8 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 7.4-8.3 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 8.2-9.2 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 8.5-9.0 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 8.6-9.2 QE MET 83 - QG2 VAL 377 far 0 73 0 - 9.2-9.9 Violated in 3 structures by 0.01 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + QG2 VAL 77 OK 99 100 100 99 4.2-4.6 2.5/8159=54, 2.5/1736=47...(14) QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.5-6.0 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.6-5.9 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 7.4-7.8 Violated in 20 structures by 0.85 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 5 assignments used, quality = 0.90: * HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 8.5-8.8 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.8-11.4 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.5-10.2 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 5.8-6.6 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 9.6-9.9 Violated in 20 structures by 2.24 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 = 0.98: HD2 PRO 75 + QG2 VAL 77 OK 98 99 100 99 5.0-5.4 310/1741=60, 3.6/2694=60...(6) HA GLN 71 - QG2 VAL 77 poor 13 63 100 20 5.9-6.3 313/1739=20 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.1-8.4 Violated in 20 structures by 0.24 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.8-5.1 2.5/1731=81, 3.5/1737=74...(9) HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 8.2-9.1 HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.4-10.2 Violated in 20 structures by 0.69 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 2.0-2.1 1016/2.1=52, 3.9=51...(17) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: * H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.0-2.3 1024/2.1=57, 295/1737=57...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.92: H ARG 74 + QG2 VAL 77 OK 92 98 100 94 5.0-5.3 1004=79, 292/1741=50...(4) Violated in 20 structures by 0.37 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 3.5-3.8 294/1737=76, 3.4/1731=66...(12) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 1.9-1.9 3.2=88, 3.0/931=43...(19) QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 2.3-2.6 3465=81, 1609/2.1=63...(30) QD1 LEU 93 - QD2 LEU 96 poor 18 73 33 77 4.1-6.3 ~3318=31, ~3265=20...(10) QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.6-5.4 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.4-6.8 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.8-2.1 3949=100, 3951/2.1=70...(16) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.97: * HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 4.8-5.2 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.2-8.3 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.4-8.9 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.18 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 100 100 100 100 4.8-4.9 4062/2.1=62, 3.0/1752=47...(31) HG3 GLN 101 + QD2 LEU 96 OK 99 99 100 100 5.1-5.3 4092/2.1=65, 4090/3.2=54...(26) HB3 PRO 58 + QD2 LEU 396 OK 92 93 100 98 3.0-3.3 2140/1753=52...(12) HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 6.2-6.3 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 7.0-7.7 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.0-11.7 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 10.0-13.4 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 4.7-4.8 2.3/3327=80, 2.3/3413=77...(21) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.7-8.7 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.1-12.1 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.8-10.2 Violated in 20 structures by 0.34 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 3.5-4.0 2.3/252=88, 2060=78...(14) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.9-6.5 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 8 assignments used, quality = 0.99: * HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.9-3.0 3413=66, 1.8/3327=66...(27) HD3 PRO 58 + QD2 LEU 396 OK 80 97 100 83 4.6-5.1 2156/1753=41...(7) HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.4-5.8 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.8-7.3 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 7.2-7.6 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.7-8.4 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.9-8.5 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: * HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.4-4.7 3500/2.1=95, 3502=82...(27) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.7-2.5 3949/2.1=71, 2.1/1754=66...(22) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: * QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 2.1-3.5 2.1/1753=68, 3319/2.1=67...(18) Violated in 1 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 HG2 PRO 58 + QG2 VAL 419 OK 64 100 68 95 3.3-5.6 2.3/2140=33, 2.3/2131=32...(17) QG GLU 54 - QG2 VAL 419 far 5 100 5 - 4.3-6.2 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 5.0-7.5 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 8.7-9.9 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 9.0-9.1 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 = 0.82: * QD ARG 123 + QG2 VAL 119 OK 82 85 100 97 2.4-5.1 4025=84, 4027/1761=42...(6) Violated in 9 structures by 0.41 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 2.2-3.2 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): 2 out of 6 assignments used, quality = 0.76: HD3 PRO 58 + QG2 VAL 419 OK 68 93 73 100 3.3-5.8 2156=71, 1.8/2145=55...(15) HD2 PRO 97 + QG2 VAL 119 OK 27 97 33 87 3.8-6.1 40/250=54, 3413/1753=44...(6) HA GLU 54 - QG2 VAL 419 far 0 100 0 - 5.6-7.6 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.9-14.3 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 8.9-9.3 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.9-11.1 Violated in 4 structures by 0.13 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.96: * HA ALA 116 + QG2 VAL 119 OK 93 93 100 100 1.8-3.3 3960/2.1=80, 3959/2.1=56...(13) HA ALA 115 + QG2 VAL 119 OK 44 68 95 68 3.6-4.4 3.6/980=31, 3883/2.1=24...(7) HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.7-8.5 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.3-10.7 Violated in 2 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.77: HD2 PRO 58 + QG2 VAL 419 OK 70 99 70 100 4.2-6.7 1.8/2156=72, 2145=70...(13) HA LEU 96 + QG2 VAL 119 OK 25 85 33 90 4.5-6.2 4.1/1753=54, 4.1/1754=54...(7) HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.5-7.2 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.8-8.0 Violated in 18 structures by 0.36 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 3.2-5.3 3.0/806=66, 4027/4025=55...(12) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 9.3-12.3 Violated in 7 structures by 0.46 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 3 assignments used, quality = 0.94: * HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 70 100 100 71 3.4-3.9 2.1/1768=41, 3.0/894=28...(6) HA ARG 123 - QG2 THR 356 far 0 92 0 - 9.4-11.6 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 4.2-4.3 2183/236=73, 2111/704=72...(11) HD3 PRO 58 + QG2 THR 56 OK 76 81 100 95 5.3-5.4 4.8/827=61, 859/865=50...(6) QA GLY 128 - QG2 THR 356 far 0 100 0 - 7.8-18.3 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 9.3-9.8 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 2.5-3.5 2229=72, 1.8/2231=68...(17) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.5-6.5 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.3-9.9 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 1.9-1.9 2078=71, 2.5/2081=45...(17) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 3.2-3.5 1.8/2233=62, 2236=56...(18) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.2-6.6 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.2-9.6 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.7-10.2 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 1.8-2.0 2233=72, 1.8/2236=61...(17) * HB2 GLU 53 + QG2 THR 56 OK 77 78 100 98 3.5-3.7 2.5/2078=51, 1.8/2081=51...(13) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.4-5.6 QB ARG 123 - QG2 THR 356 far 0 78 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.75: * QB ALA 61 + QG2 THR 56 OK 75 76 100 99 3.0-3.3 1600=71, 3.1/894=47...(10) Violated in 0 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 4.4-4.8 236=100, 233/1768=83...(10) Violated in 4 structures by 0.01 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 5.3-5.7 928=93, 1.7/1772=93...(7) HZ PHE 92 - QG2 THR 356 far 0 65 0 - 7.2-7.6 Violated in 20 structures by 1.15 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 - 10.0-10.5 Violated in 20 structures by 5.06 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.72: * HE21 GLN 64 + QG2 THR 56 OK 72 76 100 95 4.0-4.3 1.7/1770=55, 919=41...(9) Violated in 20 structures by 0.47 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 2.3-2.5 4.1=74, 3.0/704=72...(14) H ALA 63 - QG2 THR 56 far 0 89 0 - 6.2-6.4 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.7-7.3 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 = 0.99: * H LEU 62 + QG2 THR 56 OK 89 90 100 99 5.3-5.5 3.7/1768=81, 173/894=76...(6) H GLN 64 + QG2 THR 56 OK 89 99 100 90 5.9-6.1 188/919=57, 388/1770=51...(6) Violated in 2 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 99 100 100 99 4.9-5.1 4.6/2081=51, 4.6/2582=51...(11) * H GLU 53 + QG2 THR 56 OK 94 95 100 99 3.4-3.6 801/2078=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 3.8-4.0 865=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 5 assignments used, quality = 1.00: * QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.0-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 22 39 100 55 2.0-2.2 1915/2.1=10, 237/1783=8...(17) QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 4.8-5.4 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 7.2-8.6 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 5 assignments used, quality = 1.00: *?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-2.2 1894=78, 1895/2.1=75...(16) QD2 LEU 87 + QD2 LEU 373 OK 87 87 100 100 1.8-1.9 3134=87, 3110/2.1=64...(30) QD2 LEU 87 + QD2 LEU 73 OK 72 87 100 82 3.1-3.5 2.1/3132=19...(19) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.48: ?HB3 LEU 73 + QD2 LEU 73 OK 48 87 100 56 2.0-2.2 1076/1072=27...(7) Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 2 out of 11 assignments used, quality = 0.98: HB2 LEU 86 + QD2 LEU 73 OK 96 98 100 98 2.2-3.1 3.2/3068=55, 1.8/3065=47...(21) QB LEU 84 + QD2 LEU 373 OK 57 87 65 100 4.2-5.0 2938=48, 2.5/3067=46...(24) QE MET 83 - QD2 LEU 73 far 5 100 5 - 4.6-5.4 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 5.5-6.7 QB LEU 84 - QD2 LEU 73 far 0 87 0 - 6.0-6.3 QE MET 83 - QD2 LEU 373 far 0 100 0 - 6.2-7.2 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 6.3-7.3 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.7-7.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 7.2-7.5 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.2-8.8 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.4-3.4 238=92, 1922/2.1=50...(35) HA LEU 73 - QD2 LEU 373 far 0 100 0 - 7.7-8.6 HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 8.6-9.0 Violated in 1 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 2.4-2.8 2973=91, 3062/3068=64...(24) HA MET 83 - QD2 LEU 373 far 5 92 5 - 5.2-6.3 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.9-9.9 Violated in 0 structures by 0.00 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 4.5-5.5 4.0/3068=88, 3.0/1101=86...(15) HA LEU 86 - QD2 LEU 373 far 0 89 0 - 7.6-8.6 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.9-9.4 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 9.2-9.6 Violated in 1 structures by 0.02 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.12 A): 2 out of 6 assignments used, quality = 0.97: HD1 TRP 72 + QD2 LEU 73 OK 91 96 95 100 4.5-5.9 227=88, 225/3068=60...(12) H LEU 86 + QD2 LEU 73 OK 72 72 100 99 4.1-4.9 1101=73, 4.6/3068=51...(14) H LEU 86 - QD2 LEU 373 far 0 72 0 - 5.9-7.0 HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.1-6.4 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.6-8.1 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 10.0-10.9 Violated in 5 structures by 0.03 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 2.9-4.2 198=99, 2.5/207=74...(24) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.9-3.9 2.5/198=76, 2.4/218=70...(20) H TRP 72 + QD2 LEU 73 OK 62 70 90 98 5.6-6.0 4.6/106=50, 1341=48...(13) QE PHE 47 + QD2 LEU 73 OK 54 100 100 54 4.8-5.3 318/8186=23, 1926/2.1=18...(5) HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 6.1-6.6 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 7.1-7.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 7.2-7.5 H GLU 67 - QD2 LEU 73 far 0 87 0 - 9.5-10.0 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 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.4-4.0 359/1101=72...(12) H LEU 87 + QD2 LEU 373 OK 99 100 100 99 4.9-5.6 1104/3133=74...(8) Violated in 0 structures by 0.00 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 3.5-4.0 106=99, 1928/2.1=77...(19) H ARG 78 - QD2 LEU 73 far 0 59 0 - 7.2-7.5 H LEU 73 - QD2 LEU 373 far 0 99 0 - 8.4-9.2 Violated in 1 structures by 0.01 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 4.8-5.0 4.9=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.6-9.3 H ARG 74 - QD2 LEU 373 far 0 99 0 - 9.2-10.1 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 3.6-5.1 262=95, 2.8/198=88...(16) HE1 TRP 72 - QD2 LEU 373 far 0 98 0 - 8.7-9.5 Violated in 1 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 90 100 100 91 2.0-2.2 700=87, 4.4/698=17...(4) H ALA 43 + QB ALA 42 OK 57 78 100 73 2.3-2.7 698=42, 4.4/700=20...(6) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.8-9.0 H VAL 119 - QB ALA 102 far 0 43 0 - 9.6-10.2 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 2 assignments used, quality = 0.55: H GLN 101 + QB ALA 102 OK 55 61 100 91 4.4-4.5 457/3.0=65, 3438/3448=36...(7) H GLY 127 - QB ALA 102 far 0 52 0 - 6.8-18.0 Violated in 20 structures by 0.42 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 2 out of 4 assignments used, quality = 0.99: * H ARG 103 + QB ALA 102 OK 97 97 100 100 2.6-2.8 242=97, 2.9/3558=41...(10) H ILE 100 + QB ALA 102 OK 67 100 100 67 4.5-4.6 230/3.0=25, 3435/3448=19...(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 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.97: * H ALA 102 + QB ALA 102 OK 97 99 100 99 2.1-2.2 1210=96, 4.5/242=25...(9) H LEU 45 - QB ALA 42 far 0 47 0 - 4.6-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.0-5.3 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 4.9-5.2 3596/3593=57, 4097=48...(15) QG GLN 105 + QB ALA 102 OK 77 78 100 98 4.9-5.1 ~1587=55, 4.3/1218=42...(9) * HB2 PRO 98 + QB ALA 102 OK 59 81 100 74 4.3-4.5 2.3/3448=56, ~3437=32, ~484=11 QG GLN 105 - QB ALA 42 far 0 45 0 - 9.7-11.5 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 9 assignments used, quality = 0.88: * QD ARG 46 + QB ALA 42 OK 68 99 100 69 3.6-4.3 694/3.7=41, 1580/2.1=34...(4) QD ARG 103 + QB ALA 102 OK 63 66 100 95 3.4-5.5 240/242=78, 3552/3558=60 HD2 ARG 108 - QB ALA 42 far 0 73 0 - 6.5-10.6 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.5-8.0 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 8.4-8.4 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.9-12.3 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.5-10.1 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.7-10.7 QD ARG 124 - QB ALA 102 far 0 38 0 - 9.7-14.2 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 4 assignments used, quality = 0.63: * HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.2-2.4 4.0=100 QG ARG 108 - HD3 ARG 44 far 0 100 0 - 8.9-11.0 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: * HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 3.0-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.92: * HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.9-3.2 4.0=100 QD1 LEU 73 - HD3 ARG 44 far 15 100 15 - 5.8-7.0 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 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: * HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 7.0-7.7 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.71: * HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 3.5-3.6 4.0=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 9.7-10.3 QG ARG 108 - HD2 ARG 44 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 6.2-7.4 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 2.6-2.7 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 59 68 100 86 3.9-5.1 5.3/1360=43, 2643/4.1=34...(7) QB PRO 40 + HB2 ARG 44 OK 51 100 100 51 4.4-5.0 1812/1.8=20, 1827/3.0=17...(4) Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: * HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 3.5-3.6 4.0=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 7.7-10.2 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 = 0.99: * HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.3-2.8 1.8/1810=88, 4.0/1846=53...(8) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.95: * HB2 PHE 47 + HA ARG 44 OK 95 99 100 96 3.6-4.2 1.8/1809=71, 674/1846=49...(8) QD ARG 46 - HA ARG 44 far 11 71 15 - 5.9-7.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 2 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 - 8.3-8.9 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 3.0-3.0 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 62 68 98 94 5.5-6.4 3.9/226=65, 2643/4.1=32...(10) * QB PRO 40 + HB3 ARG 44 OK 51 100 65 78 5.9-6.5 1567/226=56, 1807/1.8=19...(6) Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.99: * HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.9-3.2 4.0=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 8.1-8.6 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 3.0-3.0 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 2.4-2.6 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: * HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.3-2.4 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): 1 out of 6 assignments used, quality = 0.44: HG LEU 89 + HD2 ARG 44 OK 44 93 100 48 5.1-5.5 ~1820=32, ~653=23 HB2 LEU 86 - HD2 ARG 44 far 4 85 5 - 5.6-6.0 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 8.0-8.4 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 9.8-10.7 HG3 PRO 109 - HD2 ARG 44 far 0 100 0 - 9.8-10.9 Violated in 20 structures by 1.27 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 93 - HD2 ARG 44 far 0 83 0 - 8.3-10.6 QB GLN 82 - HD2 ARG 44 far 0 78 0 - 9.2-10.0 HB2 PRO 109 - HD2 ARG 44 far 0 93 0 - 9.6-10.7 Violated in 20 structures by 3.67 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.46: HB2 LEU 89 + HD3 ARG 44 OK 46 57 93 86 5.9-6.7 653/2.9=64, ~1818=62 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 9.0-12.3 Violated in 20 structures by 1.17 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.99: * HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 3.0-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 45 73 100 61 4.8-5.9 195/199=46, 261/263=24 QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 9.9-10.7 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 - 7.8-8.5 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 2.5-2.6 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 7.4-7.9 HG3 ARG 78 - HG3 ARG 44 far 0 85 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 5 assignments used, quality = 0.78: QB ALA 43 + HG3 ARG 44 OK 78 85 100 92 5.0-5.2 3.7/707=67, 1361/263=44...(7) HG LEU 45 - HG3 ARG 44 poor 16 71 33 69 6.4-8.4 5.3/692=48, 1825/3.0=26, ~152=19 QG ARG 48 - HG3 ARG 44 lone 7 63 100 11 3.4-4.3 1988/199=7, 1825/3.0=3 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.0-9.3 Violated in 4 structures by 0.00 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 98 99 100 99 4.9-5.3 716/4.1=77, 1651/226=67...(10) HG LEU 45 + HB3 ARG 44 OK 73 95 95 81 3.7-5.6 1949/4.6=62, 3.0/152=32...(4) QG ARG 48 - HB3 ARG 44 lone 9 90 100 10 4.0-5.1 748/147=5, 1824/3.0=4 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.4-2.6 3.0=100 HB2 CYS 69 - HG3 ARG 44 lone 10 92 100 10 5.5-6.0 1149/4.0=10 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 9.9-10.5 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 2.2-2.4 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 59 68 100 87 4.1-4.4 5.3/263=39, 6.5/199=34...(7) QB PRO 40 + HG3 ARG 44 OK 52 100 100 52 5.6-6.2 1812/3.0=16, 1807/3.0=16...(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 2.3-2.4 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 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 2.9-3.0 4.0=100 HB3 TRP 72 + HG2 ARG 44 OK 42 68 100 62 5.7-6.1 2643/5.0=26, 1827/1.8=22...(4) QB PRO 40 - HG2 ARG 44 far 0 100 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 6.9-7.4 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 10.0-10.9 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 2.9-3.7 2.6/1836=76, 648/2.9=71...(9) H LEU 86 - HD3 ARG 44 far 0 95 0 - 7.7-8.0 HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 4.9-5.7 2.5/186=91, 184/1.8=83...(8) * HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 3.4-4.0 186=87, 185/1.8=81...(12) QE PHE 47 - HD3 ARG 44 far 0 93 0 - 7.0-7.5 Violated in 0 structures by 0.00 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 4.3-4.5 715/4.0=79, 3.0/1149=70...(9) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.8 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 2.4-2.9 2.8/186=94, 2.6/1832=72...(13) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.40: QD PHE 47 + HD2 ARG 44 OK 40 99 100 41 5.2-5.9 303/3.0=23, 2.2/1838=22 Violated in 12 structures by 0.12 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.12 A): 3 out of 5 assignments used, quality = 1.00: HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.7-4.5 2.5/185=74, 184=74...(6) * HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 2.5-2.9 186/1.8=86, 185=72...(11) QE PHE 47 + HD2 ARG 44 OK 62 93 88 75 6.1-6.8 2.2/1837=68, ~303=15 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 9.1-9.8 HH2 TRP 72 - HD2 ARG 344 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: * HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.7-2.9 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 3.4-3.7 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 2.1-2.2 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 = 0.87: HD1 TRP 72 + HA ARG 44 OK 87 87 100 100 4.9-5.5 54/3.0=74, 226/3.0=73...(12) HZ PHE 47 - HA ARG 44 far 0 92 0 - 7.2-7.4 Violated in 11 structures by 0.06 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 5.9-6.4 199/4.0=71, 186/1149=59...(11) * QE PHE 47 + HA ARG 44 OK 92 97 100 95 5.2-5.3 4.5/1810=60, 4.5/1809=56...(7) H TRP 72 + HA ARG 44 OK 67 95 100 71 5.5-6.0 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 = 1.00: * H PHE 47 + HA ARG 44 OK 100 100 100 100 3.5-4.0 676=76, 397/663=73...(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 4.7-4.9 663=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 2.3-2.9 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 2.9-3.0 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 2 assignments used, quality = 0.95: H LEU 45 + HG2 ARG 44 OK 95 100 100 95 4.2-4.7 692/1.8=84, 124/5.0=62, ~147=14 H LEU 93 - HG2 ARG 44 far 0 83 0 - 9.7-10.4 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 3.9-4.7 147/3.8=72, 8289/2368=70...(15) H PHE 50 - HA LEU 45 far 0 52 0 - 6.5-7.0 HZ PHE 92 - HA LEU 362 far 0 63 0 - 6.8-7.1 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.7-9.4 H LEU 96 - HA LEU 362 far 0 92 0 - 9.8-10.4 H PHE 50 - HA LEU 62 far 0 71 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: HZ2 TRP 72 + HA LEU 73 OK 98 99 100 99 5.2-5.5 198/1783=87, 194/2650=71...(10) H TRP 72 + HA LEU 73 OK 95 96 100 100 5.0-5.1 291/3.5=79, 315/3.0=74...(7) QE PHE 47 - HA LEU 73 far 0 97 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-2.8 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 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: * H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.8 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.75: * H GLY 121 + HA LEU 118 OK 75 78 100 95 3.3-3.5 619=77, 3909/3.0=47...(6) H GLY 128 - HA LEU 118 far 0 100 0 - 7.3-21.5 H ALA 115 - HA LEU 118 far 0 100 0 - 7.8-8.0 H VAL 104 - HA LEU 118 far 0 78 0 - 7.8-8.1 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 3.6-4.2 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 95 3.6-4.3 5.6=76, 1.7/1858=75, 447/1860=19 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.5-7.8 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 9.3-9.9 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 4.3-4.7 426/3.6=64, 431/1861=52...(6) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 8.3-8.5 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 90 100 100 90 3.6-3.9 430/3.6=48, 435=47...(4) 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 = 0.89: * H LEU 93 + HA GLN 91 OK 89 92 100 96 4.6-5.0 421/3.6=79, 439/1860=51...(5) Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 3.6-3.8 1188/3261=64...(15) QD PHE 92 + HA LEU 93 OK 93 93 100 100 3.2-3.9 148/3261=58, 4.6/428=46...(19) Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 95 + HA LEU 93 OK 100 100 100 100 3.7-3.9 431/3.6=89, 1111/3274=82...(18) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 4.8-5.0 1199/3.0=71...(11) 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 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.2-7.4 H ALA 117 - HA LEU 93 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.8 3.0=100 H LEU 62 - HA LEU 393 far 0 96 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 1 out of 1 assignment used, quality = 0.32: HA ALA 43 + HB3 LEU 45 OK 32 78 45 91 4.9-6.3 1875/1.8=83, 680/3.7=27...(4) Violated in 20 structures by 1.55 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: * H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.5-3.1 4.4=98, 665/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.2-3.5 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 2.2-2.3 883=99, 885/1.8=73...(14) * H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.2 685=91, 687/1.8=45...(17) H GLN 64 - HB2 LEU 62 far 17 100 18 - 4.9-4.9 H LEU 93 - HB2 LEU 362 far 0 98 0 - 9.6-9.8 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 2.5-3.1 665=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 3 assignments used, quality = 1.00: * HA GLN 59 + HB3 LEU 62 OK 100 100 100 100 4.4-4.6 2196/3.2=57, 877/885=55...(15) HA PRO 112 - HB3 LEU 362 far 0 76 0 - 6.5-7.3 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 7.2-8.1 Violated in 20 structures by 0.55 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 2.9-3.1 1873/1.8=77, 2198=65...(14) * HA ARG 46 + HB2 LEU 45 OK 71 73 100 98 4.6-5.3 3.0/665=68, ~667=42...(10) HA PRO 112 - HB2 LEU 362 far 0 76 0 - 7.0-7.6 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 8.0-8.8 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.6-10.3 HA GLN 105 - HB2 LEU 45 far 0 88 0 - 9.9-11.7 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 = 0.68: HA ALA 43 + HB2 LEU 45 OK 68 78 95 92 4.6-5.2 1868/1.8=69, 1583=42...(6) Violated in 20 structures by 0.99 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.99: * H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.5-3.6 4.1=88, 883/1.8=87...(15) H GLN 64 + HB3 LEU 62 OK 80 100 100 80 5.0-5.2 180/901=59, 2313/3.2=29...(4) H LEU 93 - HB3 LEU 362 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.97: * H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.6-2.7 899=96, 901/1.8=86...(7) H ALA 117 - HB2 LEU 362 far 0 78 0 - 8.4-8.6 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 4.2-4.9 1882/1.8=83, 4006/3.2=83...(11) Violated in 6 structures by 0.06 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 3.9-4.4 4.5=99 H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.5-9.6 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 2.6-3.4 4006/3.2=78, 1879/1.8=73...(11) 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 2.8-3.5 4.5=99 H LEU 118 - HB2 LEU 122 far 0 83 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.99: * H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.7-5.1 1319=87, 617/3986=83...(12) H VAL 104 + HB2 LEU 122 OK 30 98 90 34 5.8-7.0 726/3.2=25, ~452=12 H GLY 128 - HB2 LEU 122 far 0 89 0 - 6.8-16.0 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 86 + HB3 LEU 89 OK 98 100 100 98 3.8-4.4 1888/1.8=71...(6) Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.92: * HA LEU 86 + HB2 LEU 89 OK 92 97 100 95 3.7-4.3 1886/1.8=70, 3088/4.0=52...(4) Violated in 0 structures by 0.00 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 - 7.6-8.1 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.6-10.8 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 2.3-2.6 4.6=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 6.9-7.6 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 2.0-2.2 2.1/1895=94, 2.1/1896=94...(14) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.6-3.1 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 2.7-3.0 2.1/1895=92, 2.1/1894=89...(7) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 3 out of 11 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 4.4-5.0 2937/1894=87...(8) QB LEU 84 +?HB3 LEU 373 OK 94 95 100 100 4.7-5.7 2.5/1933=97, 8249/753=36...(7) HB2 LEU 86 +?HB3 LEU 73 OK 90 100 100 90 4.5-4.9 1782/1894=57...(6) HG2 ARG 78 -?HB3 LEU 73 lone 4 100 35 10 5.9-6.9 2648/1899=9 ! HG2 ARG 70 -?HB3 LEU 73 far 0 73 0 - 6.4-6.6 Violated in 0 structures by 0.00 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 3.6-4.0 2956/1894=83...(8) Violated in 0 structures by 0.00 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: * HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.4-2.5 3.0/753=95, 3.0/1900=94...(10) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 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 - 9.3-9.6 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 6 assignments used, quality = 0.98: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.6-2.9 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 79 97 100 82 1.8-1.8 1918/3.2=39, 754/4.0=29...(7) HG LEU 73 +?HB3 LEU 73 OK 62 69 100 91 2.7-3.0 2.1/1920=43, 2.1/243=39...(7) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 7 out of 24 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 99 100 100 99 5.4-6.0 2937/3.2=77, ~1898=39...(15) QB LEU 84 + HB2 LEU 373 OK 95 95 100 100 3.7-4.8 2999/1.8=94, 2938/3.1=68...(19) HB2 LEU 86 + HB2 LEU 73 OK 89 100 90 99 5.9-6.3 1782/3.2=53, ~3065=50...(15) QE MET 83 +?HB3 LEU 73 OK 83 90 100 92 4.4-5.0 1648/1076=70...(5) HB2 LEU 86 +?HB3 LEU 73 OK 48 91 100 53 4.5-4.9 1782/243=26...(4) * HG2 ARG 70 + HB2 LEU 73 OK 48 73 100 66 5.0-5.1 3659/4.6=48, 4.1/1905=26 QB LEU 84 +?HB3 LEU 373 OK 42 83 100 51 4.7-5.7 2939/1920=31...(3) HB3 ARG 74 - HB2 LEU 73 poor 17 60 28 - 6.0-6.3 HG2 ARG 78 -?HB3 LEU 73 lone 1 92 30 5 5.9-6.9 2648/235=4 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.5-7.6 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 8.0-9.3 QE MET 83 - HB2 LEU 373 far 0 100 0 - 8.2-8.7 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 8.6-10.6 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 8.9-9.5 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 14 assignments used, quality = 0.98: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 99 5.2-5.6 2956/3.2=61, 1898/1.8=41...(20) HG3 MET 83 +?HB3 LEU 73 OK 70 82 100 85 3.6-4.0 2981/1076=67...(5) QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.0-7.2 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.5-9.3 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 8.6-9.3 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 8.7-9.2 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.3-9.5 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.3-9.6 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: * HA ARG 70 +?HB3 LEU 73 OK 94 95 100 99 4.9-5.2 2610/999=89, 319/753=85...(4) 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 = 0.97: * HA ARG 70 + HB2 LEU 73 OK 93 95 100 98 3.2-3.5 1904/1.8=80, 2610/4.6=67...(5) HA ARG 70 +?HB3 LEU 73 OK 64 83 100 77 4.9-5.2 2610/998=42, 319/752=39 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...(9) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.5-2.6 4.0=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 97 3.6-3.6 752=46, 3.0/235=41...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 7.0-7.2 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 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.6-2.9 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 92 2.7-3.0 1920/2.1=45, 243/2.1=43...(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): 2 out of 11 assignments used, quality = 0.97: HB2 LEU 86 + HG LEU 73 OK 92 96 100 96 3.7-5.2 1782/2.1=54, ~3065=49...(12) QB LEU 84 + HG LEU 373 OK 58 81 73 100 4.6-6.3 2999/3.0=59, 2938/2.1=57...(20) HG LEU 86 - HG LEU 73 far 3 60 5 - 5.1-6.6 QE MET 83 - HG LEU 73 far 0 100 0 - 6.5-7.5 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 7.6-8.6 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 7.8-8.0 QB LEU 84 - HG LEU 73 far 0 81 0 - 8.6-9.7 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 8.9-9.4 QB ARG 48 - HG LEU 73 far 0 99 0 - 9.0-9.4 QE MET 83 - HG LEU 373 far 0 100 0 - 9.3-9.9 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 9.5-11.1 Violated in 19 structures by 0.29 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 40 - HG LEU 73 far 0 63 0 - 7.9-8.9 HB VAL 88 - HG LEU 373 far 0 63 0 - 8.9-9.9 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 9.0-11.9 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 9.0-10.3 HB VAL 88 - HG LEU 73 far 0 63 0 - 9.7-10.9 Violated in 20 structures by 2.10 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 2.5-3.0 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 8.4-9.6 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 13 39 100 34 2.7-3.0 1777/2.1=15, 755/1936=7...(6) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 7.5-8.3 QD1 LEU 73 - HG LEU 373 far 0 100 0 - 7.7-8.1 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 = 0.93: * 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 58 97 100 59 2.6-3.1 754/1928=17, 1901/3.2=16...(10) QD1 LEU 65 - QD1 LEU 73 far 0 87 0 - 6.7-7.6 HG LEU 73 - QD1 LEU 373 far 0 83 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 3 out of 6 assignments used, quality = 1.00: *?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.6-3.1 1895=70, 1896/2.1=64...(12) QD2 LEU 87 + QD1 LEU 373 OK 65 65 100 100 1.7-1.8 2.1/3115=65, 3110=61...(27) QD2 LEU 87 + QD1 LEU 73 OK 37 65 90 62 4.2-4.9 1780/2.1=14, ~3132=10...(14) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.9-7.7 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 8.5-9.2 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 84 92 100 91 2.6-3.1 242=39, 243/2.1=36...(8) HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 8.1-9.2 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 8.7-9.0 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 15 assignments used, quality = 0.89: QB LEU 84 + QD1 LEU 373 OK 68 68 100 100 2.1-3.5 2.5/2997=63, 2.5/2993=41...(29) HG LEU 87 + QD1 LEU 373 OK 65 65 100 100 3.1-3.7 2.1/3115=73, 2.1/3110=68...(20) HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 4.9-5.2 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 5.5-6.6 QE MET 83 - QD1 LEU 73 far 0 99 0 - 5.7-6.1 HG LEU 87 - QD1 LEU 73 far 0 65 0 - 5.9-6.5 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 6.3-6.8 QE MET 83 - QD1 LEU 373 far 0 99 0 - 6.7-7.7 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 7.0-7.4 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 7.0-8.2 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.3-8.4 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 7.4-8.3 QB LEU 84 - QD1 LEU 73 far 0 68 0 - 7.5-8.3 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 9.1-11.2 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.97: * HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.5-4.0 4.1=86, 1783/2.1=80...(34) QD ARG 74 - QD1 LEU 73 far 0 60 0 - 6.5-7.7 HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 6.8-7.2 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 8.1-9.5 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.7-10.9 Violated in 8 structures by 0.01 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.91: HA LEU 84 + QD1 LEU 373 OK 78 78 100 100 1.9-2.9 3.8/2997=70, 2940=65...(26) HA VAL 88 + QD1 LEU 373 OK 60 71 100 84 5.5-5.9 2.9/1124=54, 3.2/3148=34...(5) HA LEU 84 - QD1 LEU 73 far 0 78 0 - 6.4-7.4 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 9.0-10.3 HA VAL 88 - QD1 LEU 73 far 0 71 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 4.6-5.2 2973/2.1=87, 2974/3.2=76...(18) HA MET 83 + QD1 LEU 373 OK 95 100 95 99 5.3-6.6 8316/2997=81...(15) Violated in 11 structures by 0.07 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.3-3.3 210=85, 211/2.1=65...(13) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.8-3.2 217=64, 2.5/210=61...(14) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 7.7-8.3 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 9.1-9.9 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 4.6-5.2 198/2.1=82, 2.5/206=65...(21) QE PHE 47 + QD1 LEU 73 OK 77 100 100 77 3.9-4.1 318/8277=29, 316/3148=29...(9) H TRP 72 + QD1 LEU 73 OK 73 76 100 97 3.5-4.9 4.6/1928=52, 1341/2.1=47...(11) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 3.9-4.3 2.4/217=69, 206=55...(16) HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 6.6-7.2 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 7.0-8.0 H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.2-7.5 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 373 OK 100 100 100 100 4.5-5.3 1104/3115=90...(13) H LEU 87 + QD1 LEU 73 OK 90 100 100 90 5.5-5.9 1103=46, 1102/2.1=44...(6) H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 755=72, 106/2.1=65...(19) H LEU 73 - QD1 LEU 373 far 0 100 0 - 9.3-10.4 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 3.8-4.3 4.9=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.3-8.3 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 2.0-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 4.8-5.4 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 8 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 78 97 100 80 2.0-2.2 8247/2938=28, 754/106=27...(7) HG LEU 73 - QD2 LEU 373 far 0 96 0 - 6.3-7.6 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.8-8.4 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 9.0-11.0 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 9.4-11.3 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 9.5-10.6 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 3.3-3.6 8270/2.1=61, 2.1/3134=55...(20) QD1 LEU 84 + QD2 LEU 373 OK 61 86 73 99 2.3-5.0 2997/2.1=55, 3067=49...(26) ?HB3 LEU 73 + QD2 LEU 73 OK 53 93 100 57 2.0-2.2 2974/2973=36...(8) QD1 LEU 84 - QD2 LEU 73 far 0 86 0 - 4.6-7.0 QD1 LEU 87 - QD2 LEU 73 far 0 86 0 - 5.0-5.3 QD2 LEU 89 - QD2 LEU 73 far 0 89 0 - 6.4-8.4 QD2 LEU 45 - QD2 LEU 73 far 0 98 0 - 8.4-11.2 QD2 LEU 89 - QD2 LEU 373 far 0 89 0 - 9.5-10.5 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 5 assignments used, quality = 0.92: QD1 LEU 84 +?HB3 LEU 373 OK 92 100 100 92 2.6-4.3 2997/1919=42...(10) Violated in 6 structures by 0.07 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.99: * HE3 TRP 72 + HG LEU 73 OK 96 96 100 100 2.8-3.9 210/2.1=83, 211/2.1=82...(11) HZ3 TRP 72 + HG LEU 73 OK 68 68 100 100 3.6-4.4 218/2.1=58, ~207=57...(14) HZ3 TRP 72 - HG LEU 373 far 0 68 0 - 9.7-10.7 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 4.1-4.8 198/2.1=92, 195/2.1=59...(18) H TRP 72 + HG LEU 73 OK 80 81 100 99 4.4-5.4 1341/2.1=61, 4.6/1936=58...(10) QE PHE 47 + HG LEU 73 OK 43 100 100 43 5.2-6.1 1926/2.1=21, 1787/2.1=17...(5) H GLU 67 - HG LEU 73 far 0 81 0 - 9.7-11.3 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 2.0-3.0 1928/2.1=82, 106/2.1=79...(20) H ARG 78 - HG LEU 73 far 0 65 0 - 8.6-9.1 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 8 assignments used, quality = 1.00: * QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 4.9-6.6 QD2 LEU 89 - HG LEU 45 far 0 98 0 - 6.9-10.5 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 8.0-8.6 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 9.3-13.8 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 9.7-13.4 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 9.9-12.3 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 6 assignments used, quality = 1.00: * QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 far 0 28 0 - 5.5-6.9 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 6.4-9.5 QD2 LEU 93 - HG LEU 45 far 0 73 0 - 7.1-11.0 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.1 3.1=90, 1.8/1941=52...(15) HB3 LEU 93 + QD1 LEU 89 OK 26 42 100 61 3.5-4.3 1.8/396=15, 3251=12...(11) QB ALA 115 - QD1 LEU 89 poor 17 51 33 - 2.4-4.7 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 6.1-9.2 HB3 LEU 45 - QD1 LEU 89 far 0 61 0 - 8.7-11.4 QB ALA 115 - QD1 LEU 45 far 0 92 0 - 8.7-10.4 HB3 LEU 93 - QD1 LEU 45 far 0 81 0 - 8.8-10.7 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 11 assignments used, quality = 1.00: * HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.0-7.2 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.4-8.2 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.9-7.0 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.1-7.2 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 6.4-9.5 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 8.0-10.2 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 8.4-10.5 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 9.2-11.0 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 9.3-12.2 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 10.0-12.0 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 15 assignments used, quality = 0.99: * HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-3.2 3.1=80, 1.8/1939=50...(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 13 59 23 - 3.7-5.4 QB ARG 48 - QD1 LEU 45 far 7 65 10 - 3.8-6.2 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 6.3-9.1 HB2 ARG 108 - QD1 LEU 45 far 0 99 0 - 6.7-8.9 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 7.1-8.2 HG LEU 89 - QD1 LEU 45 far 0 73 0 - 7.4-9.8 HB2 LEU 45 - QD1 LEU 89 far 0 61 0 - 7.7-10.6 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 7.9-10.7 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 8.6-9.0 HG3 PRO 109 - QD1 LEU 45 far 0 99 0 - 8.7-10.6 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 9.2-9.7 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 9.3-13.0 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 9.6-10.7 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 8 assignments used, quality = 0.99: * HB3 LEU 45 + QD2 LEU 45 OK 96 99 100 97 2.0-3.2 3.1=63, 1939/2.1=38...(15) QB ALA 115 + QD2 LEU 89 OK 72 96 95 79 2.4-4.3 1680=35, 3742/3744=20...(11) HB3 LEU 93 - QD2 LEU 89 poor 19 59 78 41 3.7-5.9 3.0/764=11, 1939/2.1=10...(7) HG LEU 62 - QD2 LEU 389 far 0 98 0 - 5.7-8.4 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 8.6-10.3 QB ALA 115 - QD2 LEU 45 far 0 99 0 - 8.8-10.8 HB3 LEU 45 - QD2 LEU 89 far 0 97 0 - 9.1-11.7 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 11 assignments used, quality = 0.97: * HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 far 8 81 10 - 4.0-6.2 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 4.5-6.6 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.5-7.3 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.1-8.4 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.6-8.5 HG LEU 45 - QD2 LEU 89 far 0 94 0 - 6.9-10.5 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 8.1-10.7 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.7-11.1 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.4-3.2 3.1=75, 1941/2.1=43...(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 poor 18 97 80 23 3.7-4.7 1262/3199=15...(3) QB ARG 48 - QD2 LEU 45 poor 8 65 50 23 3.5-5.6 3.4/1954=19, 747/764=5 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.4-8.2 HG LEU 89 - QD2 LEU 45 far 0 73 0 - 7.3-10.3 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 7.7-10.0 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.8-9.2 HB2 ARG 108 - QD2 LEU 45 far 0 99 0 - 7.8-10.4 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 8.0-9.0 HB2 LEU 45 - QD2 LEU 89 far 0 98 0 - 8.2-11.0 HG3 PRO 109 - QD2 LEU 45 far 0 99 0 - 9.0-11.6 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 9.1-9.4 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 9.5-13.4 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 3 assignments used, quality = 0.89: * QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.0-3.2 3.1=100 QD2 LEU 89 - HB3 LEU 45 far 0 98 0 - 9.1-11.7 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.1 3.1=100 QD1 LEU 89 - HB3 LEU 45 far 0 99 0 - 8.7-11.4 QD2 LEU 93 - HB3 LEU 45 far 0 73 0 - 9.6-12.2 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 8 assignments used, quality = 0.80: * HA ALA 42 + QD1 LEU 45 OK 68 83 90 91 2.6-5.4 1581=78, 3.0/1951=21...(6) HA GLU 90 + QD1 LEU 89 OK 38 61 100 63 2.4-4.3 ~1145=23, ~3186=16...(7) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 5.7-6.8 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 8.1-10.3 HA ALA 42 - QD1 LEU 89 far 0 44 0 - 8.3-11.2 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 8.6-11.2 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 8.9-10.1 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 9.6-11.0 Violated in 2 structures by 0.00 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 3.1-4.0 688/2.1=67, 690/2.1=64...(12) H LEU 45 - QG ARG 74 far 0 60 0 - 9.5-10.9 Violated in 6 structures by 0.06 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.9-4.0 688=95, 1949/2.1=76...(12) H LEU 93 + QD1 LEU 89 OK 37 45 100 81 2.6-3.9 1175/3.2=37, 3197/2.1=29...(8) H LEU 45 - QD1 LEU 89 far 0 60 0 - 7.0-10.0 H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.3-10.6 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 6 assignments used, quality = 0.86: * H ALA 42 + QD1 LEU 45 OK 75 98 90 85 4.5-7.2 3.0/1581=82, ~1583=17 H ALA 43 + QD1 LEU 45 OK 42 68 68 91 5.2-7.3 3.6/1581=73, ~1875=36...(4) H VAL 119 - QD1 LEU 89 far 0 45 0 - 7.3-10.0 H ALA 42 - QD1 LEU 89 far 0 57 0 - 8.3-10.8 H GLU 85 - QD1 LEU 89 far 0 54 0 - 8.7-9.2 H ALA 43 - QD1 LEU 89 far 0 35 0 - 9.1-11.7 Violated in 13 structures by 0.39 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.8-4.5 669=100, 665/3.1=78...(10) H LEU 87 - QD1 LEU 89 far 0 41 0 - 6.5-7.5 H ARG 46 - QD1 LEU 89 far 0 60 0 - 9.3-12.2 Violated in 8 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 2.3-4.4 1949/2.1=71, 688/2.1=71...(11) H LEU 93 + QD2 LEU 89 OK 59 81 83 89 2.7-5.5 444/3185=36, 1175/3.2=34...(10) H LEU 45 - QD2 LEU 89 far 0 98 0 - 7.4-10.2 H LEU 62 - QD2 LEU 389 far 0 98 0 - 8.0-10.5 Violated in 5 structures by 0.08 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.94: * H ARG 48 + QD2 LEU 45 OK 94 100 95 99 4.8-6.3 748=98, 1958/4.0=60, 3.4/1944=4 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.9-11.3 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.3-11.4 Violated in 19 structures by 0.56 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.8-4.6 665/3.1=81, 669/2.1=79...(9) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.3-7.4 H ARG 46 - QD2 LEU 89 far 0 98 0 - 9.6-12.3 Violated in 4 structures by 0.01 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 3.6-3.6 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 2.7-2.8 3.0=100 H GLN 64 + HA LEU 62 OK 61 72 100 85 3.9-4.2 180/3.6=51, 911/5.0=32...(13) H LEU 93 - HA LEU 362 far 0 64 0 - 7.9-8.0 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 3.3-3.9 138/759=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 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.3 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 3.2-3.5 664/2.1=93, 4.4=83...(9) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: * H ARG 46 + QD ARG 46 OK 90 90 100 100 2.0-2.9 3.0/1170=84, 664/2.9=84...(12) 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 2.8-4.5 240=85, 3562/2.5=74...(17) H ILE 100 - QD ARG 103 far 12 95 13 - 4.2-7.9 H TRP 72 - QD ARG 46 far 0 73 0 - 8.4-9.4 QE PHE 47 - QD ARG 46 far 0 100 0 - 8.9-9.6 Violated in 15 structures by 0.11 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: * QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.1-6.6 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 6.3-6.4 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 98 1.9-2.3 2.9=87, 2.5/1170=39...(11) HB3 ARG 103 + QD ARG 103 OK 71 80 100 90 2.0-3.3 3.4=51, 3.0/3552=28...(12) HG LEU 122 - QD ARG 103 far 12 97 13 - 4.0-6.1 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 4.4-13.8 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.6-9.0 HG LEU 118 - QD ARG 103 far 0 97 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.3 2.7=100 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 8.3-8.5 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.9-10.5 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 2.6-2.9 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 2.6-2.7 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 2.3-2.5 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 - 8.2-8.8 QB ALA 63 - HA PHE 47 far 0 95 0 - 9.7-10.0 Violated in 20 structures by 3.79 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 2.3-2.6 2486=99, 2.1/2487=63...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.31: HB3 TRP 72 + HB2 PHE 47 OK 31 97 100 32 4.4-4.8 2633/1630=16...(3) 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 2.0-2.3 2.8=100 HG LEU 87 - QD ARG 348 far 0 78 0 - 7.0-8.6 QB ARG 48 - QD ARG 348 far 0 100 0 - 8.8-9.4 HG LEU 87 - QD ARG 48 far 0 78 0 - 8.8-9.9 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.9-10.5 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.95: * QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 0 90 0 - 5.4-8.6 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.4-8.1 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.7-8.4 QG ARG 48 - QD ARG 348 far 0 95 0 - 7.6-8.9 QG ARG 46 - QD ARG 48 far 0 90 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: * QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 7.6-8.9 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 2 assignments used, quality = 1.00: * QD ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.3 2.8=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 47 + QD ARG 48 OK 93 97 100 96 2.5-4.6 1987/2.1=56, 4.7/744=48...(7) QD PHE 47 - QD ARG 348 far 0 97 0 - 9.9-10.4 Violated in 2 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 7 assignments used, quality = 0.97: QE PHE 47 + QD ARG 48 OK 85 87 100 98 2.8-4.7 2.2/1981=79, ~1346=48...(6) HH2 TRP 72 + QD ARG 48 OK 78 97 98 83 4.8-6.2 134/2.5=73, 1988/2.1=22...(4) HZ2 TRP 72 - QD ARG 48 far 10 78 13 - 5.7-7.6 HH2 TRP 72 - QD ARG 348 far 0 97 0 - 8.2-8.6 QE PHE 47 - QD ARG 348 far 0 87 0 - 8.5-9.1 HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 9.2-10.1 H GLU 67 - QD ARG 48 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 48 + QD ARG 48 OK 99 99 100 100 3.3-4.3 744=99, 747/2.1=99...(5) Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: * HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 HE ARG 48 - QD ARG 348 far 0 99 0 - 7.3-8.5 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 2.4-3.0 1981/2.1=85, 137/747=71...(10) 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 6 assignments used, quality = 0.99: HH2 TRP 72 + QG ARG 48 OK 88 97 100 91 4.9-5.5 134/3.2=79, 1982/2.1=44...(5) QE PHE 47 + QG ARG 48 OK 87 87 100 100 3.2-4.2 2.2/1987=82, ~1981=69...(10) HZ2 TRP 72 + QG ARG 48 OK 64 78 98 83 6.0-6.4 ~134=53, ~1982=30...(7) HH2 TRP 72 - QG ARG 348 far 0 97 0 - 8.3-9.6 QE PHE 47 - QG ARG 348 far 0 87 0 - 9.1-10.0 HZ2 TRP 72 - QG ARG 348 far 0 78 0 - 9.5-10.9 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 2.2-2.9 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 2 assignments used, quality = 0.99: * HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.0 3.2=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 7.6-10.2 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 3.0-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 47 + QB ARG 48 OK 99 100 100 99 5.1-5.6 ~1981=58, ~1987=58...(8) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.7-8.4 H TRP 72 - QB ARG 48 far 0 78 0 - 9.5-10.1 Violated in 19 structures by 0.16 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.93: HE22 GLN 91 + HA ARG 348 OK 93 97 100 95 3.3-3.7 1.7/414=93, 1162/3.4=33 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 = 0.83: HE21 GLN 91 + HA ARG 348 OK 83 87 100 96 3.7-4.3 414=84, 1.7/1995=69, ~1162=21 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 99 100 100 3.5-3.7 141/3.6=90, 770=90...(4) QD PHE 92 - HA ARG 348 far 0 89 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 4.1-4.3 322/3.0=79, 1981/1173=74...(7) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + HA ARG 48 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 - HA ARG 48 far 0 100 0 - 9.2-9.7 H LEU 89 - HA ARG 348 far 0 100 0 - 9.4-9.9 Violated in 20 structures by 3.61 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 2.0-4.3 2003/1.8=85, 757/760=75...(5) HA GLN 91 - HB2 CYS 349 far 0 65 0 - 9.3-9.9 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 2.1-3.7 2002/1.8=75, 757/761=73...(4) HA GLN 91 - HB3 CYS 349 far 0 68 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: * H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.5-4.1 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 2.5-3.5 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 3.6-4.5 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 2.2-3.7 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): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HB3 PHE 350 OK 99 99 100 100 4.1-4.2 278/2.7=96, 1714/1.8=81...(7) QG ARG 48 - HB3 PHE 50 far 5 100 5 - 6.1-6.8 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 7.4-7.9 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 9.0-9.5 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 9.2-9.7 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.4-12.4 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 3.6-4.2 279/2.6=94, 2498=94...(8) Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.96: * QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 2.5-4.3 2.1/2370=99, 284/2.6=89...(10) QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 7.8-8.0 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.4-10.1 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 9.4-11.8 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 2.1-2.5 2370=100, 281/2.6=85...(12) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 10.0-10.9 Violated in 0 structures by 0.00 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 5.4-5.6 8165/2.7=97, 1714=97...(8) QG ARG 48 - HB2 PHE 50 poor 19 100 23 84 6.4-6.9 777/772=47, 4.6/2026=46...(6) QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.9-8.4 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.6-11.6 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.7-9.2 Violated in 20 structures by 0.58 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 2.4-2.9 279/2.6=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 2.6-2.9 2370/1.8=89, 281/2.6=86...(17) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.5-2.6 775=99, 772/1.8=86...(8) QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.0-4.2 4.4=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.8-10.2 H GLU 90 - HB3 PHE 350 far 0 65 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 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 - 6.6-6.9 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 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 2.4-2.6 772=100, 775/1.8=84...(11) QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.4-7.8 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.6 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.3-6.7 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: * H HIS 51 + HB2 PHE 50 OK 97 97 100 100 4.0-4.2 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.6-10.0 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 4.5-5.0 141/775=85, 2026/1.8=80 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.2-4.5 141/772=93, 2025/1.8=81...(6) 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 2 assignments used, quality = 1.00: * H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.5-3.1 3.7=100 HD2 HIS 51 + HA PHE 50 OK 79 89 100 89 3.9-4.2 69=58, 320/796=42...(4) Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.2 796=100, 75/81=41...(10) 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 51 98 100 52 4.9-5.3 4.5/2033=26, 454/2032=21...(4) QE PHE 47 - HA PHE 50 far 0 85 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.82: * H GLN 101 + HA GLU 99 OK 82 90 100 91 5.0-5.1 453/2.9=53, 454/3.6=38...(7) H GLY 127 - HA GLU 99 far 0 98 0 - 6.1-19.0 Violated in 20 structures by 0.58 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 4.0-4.1 458/3.6=35, 467/2032=34...(6) H GLY 106 - HA GLU 99 far 0 52 0 - 9.6-9.8 H LEU 45 - HA PHE 50 far 0 87 0 - 9.9-10.4 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 = 0.71: QD1 ILE 100 + HA GLU 99 OK 71 71 100 100 5.4-5.6 2725/2.5=65, ~3474=52...(12) QG2 ILE 100 - HA GLU 99 far 0 100 0 - 6.1-6.1 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 8.1-8.1 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.5-8.8 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.5-9.8 Violated in 20 structures by 0.97 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: * QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.5-4.8 281/81=87, 2370/3.0=84...(8) Violated in 0 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 0 65 0 - 9.4-11.0 Violated in 20 structures by 5.32 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...(5) Violated in 20 structures by 0.98 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 - 7.0-8.8 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 - 8.4-9.1 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 9.9-10.5 Violated in 20 structures by 3.97 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.89: QG GLU 53 + HB3 HIS 51 OK 89 100 100 90 5.4-5.6 2086/1.8=67, ~2050=44...(4) Violated in 20 structures by 0.98 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 351 far 0 98 0 - 9.0-9.5 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.5-9.8 Violated in 20 structures by 3.82 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 - 9.2-9.4 HG2 GLN 91 - HB3 HIS 351 far 0 92 0 - 9.9-10.2 Violated in 20 structures by 3.06 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 - 9.8-10.4 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 - 8.6-9.3 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 8.7-9.4 Violated in 20 structures by 3.71 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.80: QG GLU 53 + HB2 HIS 51 OK 80 83 100 96 4.4-4.7 2086=62, 2043/1.8=60...(5) HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.1-9.8 Violated in 5 structures by 0.02 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 54 - HB2 HIS 51 far 0 99 0 - 9.6-9.9 Violated in 20 structures by 4.91 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.89: HB3 GLU 53 + HB2 HIS 51 OK 89 95 100 94 4.5-4.8 2.5/2048=81, ~2043=60 Violated in 0 structures by 0.00 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 5.4-5.6 8174/1.8=99, 1718/3.0=90...(4) Violated in 20 structures by 0.32 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.8-3.8 4.0=100 QD PHE 50 + HB3 HIS 51 OK 58 95 63 98 5.6-6.1 278/8174=66, 75/3.9=57...(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 2.9-3.0 790/1.8=88, 151/3.0=82...(7) 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 3.7-3.8 3.9=100 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-2.8 4.0=100 QD PHE 50 + HB2 HIS 51 OK 88 95 100 94 5.2-5.4 75/782=57, 81/2041=53...(5) QE PHE 92 - HB2 HIS 351 far 0 96 0 - 10.0-10.2 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 2.7-2.7 3.9=99, 784/1.8=83...(8) H THR 56 - HB2 HIS 51 far 0 90 0 - 9.0-9.3 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 3.8-3.8 790=95, 151/3.0=80...(6) Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + QB TYR 352 OK 100 100 100 100 1.9-1.9 1713=100, 8175/2.3=84...(10) QG ARG 48 - QB TYR 52 far 0 100 0 - 9.9-11.2 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 3.5-4.0 1749=100, 8183/2.3=89...(13) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.83 A): 2 out of 7 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 352 OK 99 99 100 100 4.5-4.8 40/2.3=97, ~241=69...(11) HA GLU 54 + QB TYR 52 OK 84 85 100 99 6.0-6.2 2184/2.3=66, 2183/229=64...(10) HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.8-6.9 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 7.3-7.6 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 7.4-7.6 QA GLY 128 - QB TYR 352 far 0 68 0 - 8.0-17.0 HA ARG 48 - QB TYR 52 far 0 78 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 6 assignments used, quality = 0.78: QB ALA 63 + HA GLN 64 OK 58 62 100 93 3.8-3.9 911/2.9=50, 4.8=36...(11) * QB ALA 117 + HA GLU 114 OK 47 59 100 80 2.9-3.2 1296/577=50, 1696/4.9=24...(6) HB3 LEU 68 - HA GLN 64 far 0 50 0 - 6.2-6.3 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.7-7.9 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 9.5-9.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 9.6-10.1 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 2.2-2.2 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 3.9-4.6 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 2.3-2.3 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 84 93 100 90 4.8-5.0 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 4.3-4.4 2.2/41=100, 229/2.5=91...(9) Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.92: * QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.0-2.3 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 96 97 100 99 3.9-4.6 278/8166=71, 2.2/2071=57...(6) QE PHE 92 + HA TYR 352 OK 71 93 100 76 5.3-5.6 160/8166=54, 109/5.7=39 QD PHE 50 + HA GLN 64 OK 44 64 70 98 5.5-6.4 275/3.0=71, 80/2.9=64...(6) QE PHE 92 - HA GLU 114 far 0 59 0 - 6.5-7.2 HD2 HIS 51 - HA TYR 52 far 0 100 0 - 7.3-7.5 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 2.5-3.4 60/41=72, 262/2.5=67...(8) QE PHE 50 + HA GLN 64 OK 47 69 73 94 4.7-5.8 264/3.0=64, ~275=35...(7) 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 - 8.5-8.7 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 - 5.2-5.5 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 3.9-3.9 1624=98, 1294/2.9=79...(10) QG2 THR 56 + HA GLU 53 OK 59 65 100 91 4.6-4.8 ~2101=33, ~2120=32...(11) 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 2.2-2.3 2.5=100 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 8.3-10.7 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 4.2-4.2 1710=98, 1709/2.5=63...(11) Violated in 20 structures by 0.59 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.9-1.9 2081/2.5=60, 2582/2.5=59...(17) HG3 GLN 91 - QG GLU 353 far 0 96 0 - 8.9-9.5 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: HB3 LEU 96 - QG GLU 353 far 0 100 0 - 9.0-9.5 QG2 ILE 100 - QG GLU 353 far 0 87 0 - 9.0-9.5 QG1 VAL 88 - QG GLU 353 far 0 97 0 - 9.2-9.5 Violated in 20 structures by 2.74 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 2.2-2.3 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.4-6.0 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 8.8-10.0 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 9.5-10.0 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.8-10.3 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 4.3-4.4 2582/1.8=76, 2078/2.5=70...(12) Violated in 20 structures by 0.15 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.93: * QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 3.5-3.7 2081/1.8=78, 2078/2.5=72...(13) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.6-9.9 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 3 assignments used, quality = 0.72: * HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.1 2.5=100 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.6-7.8 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 = 0.95: HA TYR 52 + QG GLU 53 OK 95 100 100 95 3.4-3.6 2073/801=62, 41/2088=55...(8) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.4-7.6 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.7-9.0 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 4.8-4.9 4.6/1710=70...(16) HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.8-7.0 QA GLY 128 - QG GLU 353 far 0 96 0 - 8.0-19.2 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.9-9.5 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 = 1.00: HB2 HIS 51 + QG GLU 53 OK 100 100 100 100 4.4-4.7 1.8/2043=90, 2048=83...(5) Violated in 0 structures by 0.00 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 4.9-5.3 2.2/2088=88, 233/1607=84...(8) Violated in 9 structures by 0.02 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 4.1-4.6 244/1607=75, 41/2084=70...(10) Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.86: QD PHE 50 + QG GLU 53 OK 86 93 100 92 5.2-5.5 277/1607=53, 2.2/2090=48...(7) HD2 HIS 51 - QG GLU 53 far 0 100 0 - 6.2-6.6 QE PHE 92 - QG GLU 353 far 0 97 0 - 6.6-6.8 Violated in 20 structures by 1.12 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.76: * QE PHE 50 + QG GLU 53 OK 76 76 100 100 3.8-4.1 2.2/2089=94, 266/1607=63...(7) Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.99: * H THR 56 + QG GLU 53 OK 94 95 100 100 3.1-3.3 814=91, 3.6/1710=61...(10) H HIS 51 + QG GLU 53 OK 88 100 100 88 4.8-5.4 784/2043=44, 75/2089=41...(5) H ALA 63 - QG GLU 53 far 0 100 0 - 8.4-8.8 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 - 7.6-7.9 HE1 HIS 51 - QG GLU 53 far 0 100 0 - 9.2-9.6 Violated in 20 structures by 2.54 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 2.2-2.3 801=62, 2.9/96=57...(13) H GLU 54 + QG GLU 53 OK 89 97 100 92 4.4-4.5 718/96=48, 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): 2 out of 2 assignments used, quality = 0.93: * H THR 56 + HB3 GLU 53 OK 85 85 100 100 4.7-4.8 816=85, 2096/1.8=73...(8) H HIS 51 + HB3 GLU 53 OK 54 97 78 71 6.0-6.6 782/2050=52, 2091/2.5=40 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 3.3-3.5 803=80, 802/1.8=61...(8) H GLU 54 + HB3 GLU 53 OK 85 89 100 96 4.4-4.4 718/3.0=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 3 assignments used, quality = 0.99: * H THR 56 + HB2 GLU 53 OK 99 99 100 100 3.1-3.2 814/2.5=82, 816/1.8=79...(9) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.5-8.1 H ALA 63 - QB ARG 70 far 0 86 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.99: * H GLU 53 + HB2 GLU 53 OK 96 99 100 96 3.7-3.8 802=67, 803/1.8=63...(7) H GLU 54 + HB2 GLU 53 OK 83 89 100 94 3.8-3.9 718/3.0=49, 4.6=46...(10) H ARG 44 - QB ARG 70 far 0 46 0 - 8.6-9.5 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 4.7-4.8 2610/2.5=57, 2604/2.5=40...(8) * H GLN 71 + QB ARG 70 OK 52 53 100 98 2.3-2.5 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 2.2-2.2 718=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 2 assignments used, quality = 0.97: * HB3 GLU 53 + HB THR 56 OK 97 97 100 100 5.0-5.2 2081/2.1=80, ~2582=60...(14) HG2 ARG 123 - HB THR 356 far 0 83 0 - 9.4-12.9 Violated in 20 structures by 0.54 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 4.5-4.7 2233/2.1=74, 3.0/2104=57...(17) * HB2 GLU 53 + HB THR 56 OK 78 78 100 100 3.7-4.0 1.8/2101=62, 2582/2.1=61...(14) QB GLU 54 - HB THR 56 far 0 78 0 - 6.9-7.0 QB ARG 123 - HB THR 356 far 0 78 0 - 9.9-11.4 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 2.9-3.3 2078/2.1=72, 2.5/2101=54...(15) HB2 GLU 60 + HB THR 56 OK 55 78 70 100 5.3-5.8 2236/2.1=58, 3.0/2104=56...(16) HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.5-9.2 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 1 assignment used, quality = 0.97: HG2 GLU 60 + HB THR 56 OK 97 100 98 100 3.8-5.7 2231/2.1=79, ~1765=57...(16) Violated in 5 structures by 0.16 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.94: * HG3 GLU 60 + HB THR 56 OK 94 95 100 100 4.3-5.6 1765/2.1=83, ~2231=58...(15) Violated in 20 structures by 0.91 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 4.0-4.0 1707/3.0=76, 8150/3.0=67...(12) 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 4.9-5.2 2078/704=75, 814/3.0=70...(19) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 4.6-5.0 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 4.3-6.0 2229/704=86, 2105/110=63...(15) Violated in 18 structures by 0.72 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 4.3-4.6 2233/704=81, 3.0/2108=67...(17) HB2 GLU 53 + HA THR 56 OK 87 87 100 100 5.6-5.7 2582/3.2=75, 2096/3.0=62...(17) QB GLU 54 - HA THR 56 far 0 68 0 - 6.6-6.7 QB ARG 123 - HA THR 356 far 0 87 0 - 8.8-10.5 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 - 8.5-12.4 Violated in 20 structures by 5.07 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 54 + HA THR 56 OK 96 97 100 98 6.0-6.1 2186/3.0=63, 2185/3.6=57...(7) HD3 PRO 58 - HA THR 56 far 0 68 0 - 7.4-7.4 QA GLY 128 - HA THR 356 far 0 100 0 - 8.1-21.9 Violated in 20 structures by 1.21 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 61 - QB ALA 55 far 0 100 0 - 6.9-7.3 Violated in 20 structures by 3.50 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 4 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 5 99 5 - 4.8-17.5 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.7-7.8 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 9.9-10.7 Violated in 20 structures by 0.32 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.83: QG2 THR 56 + HA ALA 55 OK 83 85 100 98 5.3-5.5 818/3.6=59, 812/3.0=59...(7) Violated in 20 structures by 1.12 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 3.9-4.0 808/3.0=79, 2.5/2117=66...(6) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 - HA ALA 55 far 0 60 0 - 8.5-9.0 HB3 GLU 125 - HA ALA 355 far 0 95 0 - 8.6-16.6 Violated in 20 structures by 3.41 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.9-4.9 2.5/2115=74, 2186/3.6=56...(10) QA GLY 128 - HA ALA 355 far 5 99 5 - 5.1-19.5 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.7-7.9 Violated in 20 structures by 0.11 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 4.0-4.0 3.6/110=78, 4.7=68...(10) HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: * H THR 56 + HB THR 56 OK 87 87 100 100 2.6-2.7 4.0=87, 3.0/110=82...(11) H HIS 51 - HB THR 56 far 0 98 0 - 9.0-9.7 H ALA 63 - HB THR 56 far 0 99 0 - 9.5-9.7 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 = 0.75: * H GLU 53 + HB THR 56 OK 75 83 100 91 5.5-5.6 4.1/2101=57, 4.5/2103=39...(7) H GLN 59 - HB THR 56 far 0 78 0 - 8.6-8.7 Violated in 20 structures by 0.73 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.81: * H GLY 57 + HA THR 56 OK 81 81 100 100 3.4-3.4 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.7-7.4 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 - 9.8-10.2 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 4.3-4.3 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 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 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 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 - 6.8-7.6 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 9.1-9.4 H LEU 122 - HA2 GLY 357 far 0 78 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 3 out of 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 5.7-5.8 ~2185=42, 159/2.9=31...(4) H GLU 53 + HA2 GLY 57 OK 26 95 100 28 6.0-6.2 159/2.9=27 H GLY 127 - HA2 GLY 357 far 0 60 0 - 8.9-17.7 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 = 0.54: * H GLN 59 + HA3 GLY 57 OK 54 60 100 91 3.7-3.9 170=55, 832/3.7=42...(5) H GLU 53 - HA3 GLY 57 far 0 95 0 - 6.9-7.1 H GLU 54 - HA3 GLY 57 far 0 73 0 - 7.1-7.2 H GLY 127 - HA3 GLY 357 far 0 60 0 - 9.5-19.2 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 2.7-4.6 2140/1.8=77, 2156/3.0=59...(19) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.4-9.2 Violated in 9 structures by 0.17 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 1.9-2.0 2138/1.8=87, 2.1/2136=69...(16) 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 2.6-4.9 2.1/2131=86, 2139/1.8=80...(21) QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.9-10.4 Violated in 11 structures by 0.09 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 4 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 OK 69 87 100 79 5.7-5.9 1623/2132=66...(4) HA GLU 54 - HB2 PRO 58 far 0 92 0 - 7.0-7.3 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 9.0-9.2 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 4 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 - 7.9-8.1 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 8.1-8.4 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 358 OK 100 100 100 100 2.2-2.4 8252/1.8=88, 2.1/2132=76...(19) HA ALA 115 - HB2 PRO 358 far 0 96 0 - 7.0-7.2 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.7-9.5 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 1 assignment used, quality = 0.00: HD2 PRO 112 - HB2 PRO 358 far 0 65 0 - 9.9-10.3 Violated in 20 structures by 5.80 A. 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 3.4-3.5 2.1/8252=65, 2132/1.8=59...(17) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.1-6.1 Violated in 0 structures by 0.00 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 2.1-4.4 2.1/2140=81, 2133/1.8=67...(20) Violated in 8 structures by 0.01 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 2.1-4.1 2131/1.8=74, 2.1/2139=64...(20) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.7-9.5 Violated in 1 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 35 92 55 69 5.6-5.9 2183/2173=29, 979/2.3=28...(7) HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 7.3-7.6 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.4-7.6 QA GLY 128 - HB3 PRO 358 far 0 78 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 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 - 6.7-7.0 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 2 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 4.1-4.5 3.2/832=64, ~834=38...(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 - 7.7-8.4 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 = 0.72: QG2 VAL 119 + HD2 PRO 358 OK 72 99 73 100 4.2-6.7 2156/1.8=86, 2140/3.0=73...(13) Violated in 9 structures by 0.86 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.0-5.2 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 8.9-9.1 QA GLY 128 - HD2 PRO 358 far 0 78 0 - 9.2-19.1 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 9.7-10.4 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 - 6.1-6.5 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.0-7.0 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.1-7.2 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 9.1-9.2 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 - 9.5-18.0 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 7.6-7.9 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 - 9.2-17.1 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 1 assignment used, quality = 1.00: * HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 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 3 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 - 5.6-5.9 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 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 66 100 100 66 4.5-4.9 2191/2161=26...(6) HB VAL 119 - HD3 PRO 358 far 5 99 5 - 4.9-5.6 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 9.6-10.3 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 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.76: QG2 VAL 119 + HD3 PRO 358 OK 76 99 78 100 3.3-5.8 2145/1.8=67, 1758=65...(15) Violated in 9 structures by 0.57 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 HA2 GLY 110 - HG2 PRO 40 far 0 99 0 - 5.9-7.3 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 6.6-7.0 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.7-6.9 HD3 PRO 112 - HG2 PRO 40 far 0 96 0 - 8.6-10.9 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 9.9-10.3 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 GLU 114 - HG2 PRO 358 far 0 98 0 - 8.5-8.7 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: * HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: * QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.5-3.7 8332/2.3=93, 230/3.0=85...(16) 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 5.6-5.8 2.2/2160=65, 42/3.6=65...(16) Violated in 20 structures by 1.03 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.24: * HE22 GLN 59 + HD3 PRO 58 OK 24 81 30 97 4.9-7.1 ~846=63, 164/834=60...(8) QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.2-7.6 H LEU 96 - HD3 PRO 358 far 0 100 0 - 9.1-9.7 Violated in 19 structures by 1.70 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 98 99 100 100 5.4-6.2 1.7/2162=78, 846/1.8=77...(10) * H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.4-4.5 4.8=100 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.3-8.5 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 2 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...(15) H ALA 116 - HD3 PRO 358 far 0 100 0 - 7.9-8.2 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 3.1-5.3 ~846=56, 164/2166=54...(8) HZ PHE 92 + HG3 PRO 358 OK 87 87 100 100 3.7-4.1 170/2.3=84, 168/2.3=84...(10) QD PHE 92 - HG3 PRO 358 far 0 99 0 - 6.6-7.1 H LEU 96 - HG3 PRO 358 far 0 71 0 - 9.0-9.6 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.9-10.0 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 4 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 5 97 5 - 5.8-6.2 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.3-6.3 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.4-19.5 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 58 far 0 89 0 - 8.1-8.4 H GLU 54 - HG3 PRO 58 far 0 99 0 - 8.3-8.5 Violated in 20 structures by 2.83 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 3.7-4.0 46/2.3=97, 8332/2.3=94...(12) 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 2.0-2.4 168=94, 170/1.8=86...(18) QD PHE 92 + HB2 PRO 358 OK 94 95 100 100 4.7-5.1 2.2/156=73, 8254/1.8=65...(14) HE22 GLN 59 + HB2 PRO 58 OK 87 98 100 89 3.4-4.6 164/4.3=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 2.8-3.1 156=96, 2.2/168=96...(26) 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 5.5-6.0 1312/2133=78...(8) Violated in 20 structures by 0.45 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.9-3.1 4.3=100 H ALA 116 + HB2 PRO 358 OK 93 93 100 100 4.6-4.7 3.0/2132=78, 2.9/2136=77...(17) 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 2.4-2.7 8332/2.3=96, 230/1.8=92...(14) 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 4.7-5.2 3.8/170=55, 2.2/2175=52...(18) HZ PHE 92 + HB3 PRO 358 OK 87 87 100 100 2.1-2.4 170=80, 168/1.8=78...(21) HE22 GLN 59 + HB3 PRO 58 OK 29 100 30 96 4.5-6.1 1.7/848=47, 164/4.3=37...(12) H LEU 96 - HB3 PRO 358 far 0 71 0 - 7.1-7.5 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 2.4-3.0 156/1.8=95, 2.2/8254=95...(23) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.98: 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 OK 65 100 65 100 5.6-5.9 981/2138=74, 2.9/8252=72...(18) H GLN 101 - HB3 PRO 358 far 0 100 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.3-6.6 H GLU 53 - HG2 PRO 58 far 0 79 0 - 8.6-8.8 H GLU 54 - HG2 PRO 58 far 0 96 0 - 9.1-9.3 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.8-10.0 Violated in 20 structures by 1.57 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.98: * H GLN 59 + HG2 PRO 58 OK 98 98 100 100 2.0-2.1 832/2.3=80, 2166/1.8=77...(10) H ALA 116 - HG2 PRO 358 far 10 97 10 - 5.7-6.0 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 4.9-5.1 8332/1.8=99, 230/2.3=96...(11) 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 4.7-4.9 8332/2.3=96, 2160/1.8=87...(11) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.78: * H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.7-2.7 832=78, 836/2.3=74...(11) H ALA 116 - HD2 PRO 358 far 0 99 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 3 out of 4 assignments used, quality = 1.00: HA THR 56 + HA GLU 54 OK 94 100 95 99 6.0-6.1 2111=82, 3.0/2186=58...(7) HA GLU 53 + HA GLU 54 OK 85 87 100 98 4.5-4.5 721/2.9=83, 3.4/2085=50...(11) HA ALA 55 + HA GLU 54 OK 62 63 100 98 4.9-4.9 2117=56, 3.6/2186=52...(10) HA GLU 60 - HA GLU 54 far 0 63 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: * QE TYR 52 + HA GLU 54 OK 99 100 100 99 3.8-4.1 2190/101=51, 2.2/2184=48...(17) Violated in 20 structures by 0.25 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.8-5.0 2.2/2183=90, 243/3.4=79...(17) Violated in 20 structures by 0.31 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 57 + HA GLU 54 OK 100 100 100 100 2.8-2.8 825/3.4=65, 826/4.6=62...(13) H LEU 122 - HA GLU 354 far 0 63 0 - 9.1-10.7 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 9.2-10.0 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 3.7-3.8 813=81, 154/3.6=75...(8) 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 4.4-4.6 4.8/2184=30, 4.5/2085=29...(11) 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): 2 out of 9 assignments used, quality = 1.00: * HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.3-2.5 101=100, 2.9/1344=39...(8) HD3 PRO 58 + QG GLU 54 OK 29 90 53 62 4.5-4.9 2154=28, 2161/2191=19...(6) HD2 PRO 97 - QG GLU 354 far 9 95 10 - 4.6-5.4 QA GLY 128 - QG GLU 354 far 5 99 5 - 3.6-13.5 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 6.0-6.4 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 6.7-7.3 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 8.6-12.3 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 9.2-10.0 HD2 PRO 40 - HG3 GLU 114 far 0 92 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 4.6-4.9 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 6.0-6.9 QB GLU 99 - QG GLU 354 far 0 76 0 - 7.3-8.6 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.3-8.6 HB2 GLU 41 - HG3 GLU 114 far 0 58 0 - 8.7-11.4 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 9.1-10.7 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.5-10.8 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 2.1-3.0 2.2/243=68, 2183/101=59...(12) 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 3.2-3.8 2.2/2190=82, 243=75...(15) Violated in 0 structures by 0.00 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 3 out of 3 assignments used, quality = 0.99: * H GLU 54 + QG GLU 54 OK 93 96 100 97 1.9-2.8 1344=82, 2.9/101=66...(7) H ALA 55 + QG GLU 54 OK 69 71 100 97 4.1-4.5 809=65, 3.6/101=56...(7) H GLU 53 + QG GLU 54 OK 52 76 98 71 4.6-5.1 4.7/1344=34, 4.8/243=29...(6) 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 4.1-4.7 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 2.5-2.6 3.4=100 H ALA 55 + QB GLU 54 OK 69 71 100 97 2.9-3.0 4.0=84, 809/2.1=50...(6) H GLU 53 - QB GLU 54 far 0 76 0 - 5.6-5.8 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 2.6-3.5 2.1/2196=88, 3.2/1873=74...(17) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 4.5-5.1 3.2/1873=57, 2.1/2195=56...(17) Violated in 20 structures by 0.65 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.59: QB ALA 116 + HA GLN 359 OK 59 60 100 98 2.8-3.0 2205/2203=49...(12) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.5-6.6 HG3 GLN 91 - HA ARG 346 far 0 58 0 - 8.7-9.1 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 3 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.9-3.1 1.8/1873=70, 883/877=57...(14) HB2 LEU 45 + HA ARG 46 OK 53 57 95 97 4.6-5.3 665/3.0=65, ~667=38...(10) QB ARG 48 - HA ARG 46 far 5 37 13 - 5.2-5.7 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 3 assignments used, quality = 0.70: * QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.9-3.6 4.4=100 HB2 PHE 47 + HA ARG 46 OK 30 36 100 84 5.9-6.1 ~658=33, ~662=32...(6) HB2 PHE 50 - HA ARG 46 lone 0 53 100 1 5.6-6.0 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 - 5.5-6.1 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 4 assignments used, quality = 1.00: * QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.1-6.8 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 8.8-9.6 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 9.5-10.0 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 4 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 - 6.4-7.1 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 7.4-10.0 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 8.5-10.1 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 4 assignments used, quality = 0.99: * HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 2.3-3.9 1316=86, 2204/1.8=67...(10) HA PRO 112 - HG3 GLN 359 far 0 85 0 - 8.6-10.9 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 8.9-10.1 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 9.0-10.5 Violated in 19 structures by 0.39 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.97: * HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 3.1-3.6 129=87, 2203/1.8=76...(9) QA GLY 121 - HG2 GLN 359 far 0 97 0 - 8.3-9.9 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 9.3-10.4 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 9.7-10.6 Violated in 1 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 116 + HG3 GLN 359 OK 84 85 100 99 2.8-4.3 2206/1.8=74, 1622=60...(7) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 7.6-8.0 Violated in 18 structures by 0.25 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 116 + HG2 GLN 359 OK 84 85 100 99 3.2-4.3 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 2 structures by 0.01 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: ! QD1 LEU 62 - HG3 GLN 59 far 5 68 8 - 5.6-8.0 Violated in 20 structures by 2.78 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.83 A): 0 out of 1 assignment used, quality = 0.00: ! QD1 LEU 62 - HG2 GLN 59 far 0 68 0 - 6.7-7.5 Violated in 20 structures by 2.18 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 116 - HA GLN 359 far 0 96 0 - 6.0-6.3 H LEU 68 - HA ARG 46 far 0 43 0 - 9.3-9.9 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 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: * H GLN 59 + QB GLN 59 OK 97 97 100 100 2.3-2.7 3.2=100 H ALA 116 - QB GLN 359 far 0 99 0 - 7.1-7.3 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 = 0.96: * H GLU 60 + QB GLN 59 OK 96 100 100 96 2.5-2.7 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 2 assignments used, quality = 0.98: * H ALA 61 + QB GLN 59 OK 98 98 100 100 4.5-5.0 174/2212=85, 177/881=79...(9) H ALA 117 - QB GLN 359 far 0 83 0 - 6.9-7.1 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 4.9-5.1 881=99, 877/2.5=94...(9) H GLN 64 - QB GLN 59 far 0 100 0 - 7.3-7.5 Violated in 4 structures by 0.01 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 3.5-3.7 877=97, 881/2.5=66...(12) H LEU 45 + HA ARG 46 OK 52 55 100 94 5.2-5.4 126/3.0=69, 684/2.5=64...(4) H GLN 64 - HA GLN 59 far 0 97 0 - 7.0-7.2 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 4 assignments used, quality = 0.90: * H ALA 63 + HA GLN 59 OK 90 90 100 100 4.7-5.0 897/2.5=70, 176/877=70...(8) H ALA 117 - HA GLN 359 far 0 90 0 - 6.5-6.8 H HIS 51 - HA ARG 46 far 0 43 0 - 7.2-7.8 H THR 56 - HA GLN 59 far 0 63 0 - 10.0-10.1 Violated in 20 structures by 0.39 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 3.4-3.9 3.5=100 HZ PHE 92 - HG3 GLN 359 far 0 95 0 - 6.3-8.0 QD PHE 92 - HG3 GLN 359 far 0 95 0 - 7.7-9.3 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 2 assignments used, quality = 0.95: * HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.1 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 8.6-9.5 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 2 assignments used, quality = 0.78: * H GLN 59 + HG3 GLN 59 OK 78 78 100 100 3.3-3.5 2223/1.8=71, 3.0/2203=62...(10) H ALA 116 - HG3 GLN 359 far 0 99 0 - 5.9-7.7 Violated in 0 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 = 0.80: H GLU 60 + HG3 GLN 59 OK 80 87 100 93 4.7-4.9 3.5/2203=64, 2212/2.5=58...(4) Violated in 20 structures by 0.66 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.99: * HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 3.4-3.9 3.5=100 HZ PHE 92 + HG2 GLN 359 OK 40 95 70 61 5.8-7.7 176/2206=56, 2308/2267=11 QD PHE 92 - HG2 GLN 359 far 0 95 0 - 7.9-9.3 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 2.1-3.2 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 7.3-9.4 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.7-11.8 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 9.7-10.7 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 2 assignments used, quality = 0.63: * H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.8-3.9 2219/1.8=75, 3.0/2204=62...(10) H ALA 116 - HG2 GLN 359 far 0 96 0 - 6.6-7.5 Violated in 1 structures by 0.00 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 3.9-5.0 3.5/2204=66, 4.6/2223=48...(4) Violated in 1 structures by 0.03 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.75: * QB ALA 63 + HA GLU 60 OK 75 97 100 77 2.9-3.1 3.0/389=47, 863/2.9=33...(6) QB ALA 63 - HA GLU 67 far 0 86 0 - 6.4-6.6 QG ARG 74 - HA GLU 67 far 0 54 0 - 7.1-7.9 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 5 assignments used, quality = 0.98: * HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.5-3.5 135/1.8=68, 1324=59...(17) HA THR 56 - HG3 GLU 60 far 8 81 10 - 4.3-6.0 HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 6.9-7.9 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 9.2-10.4 HA GLU 53 - QG GLU 399 far 0 90 0 - 9.7-12.8 Violated in 2 structures by 0.01 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 2.4-3.8 135=91, 3.0/138=63...(15) HA THR 56 + HG2 GLU 60 OK 57 65 90 97 4.0-6.1 3.2/2231=42, 3.0/2104=39...(16) HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 6.7-7.9 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 8.6-10.6 Violated in 18 structures by 0.14 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 3.0-3.0 3.0=100 HA THR 56 + HB3 GLU 60 OK 62 65 100 95 4.3-4.6 3.2/2233=39, ~2465=23...(17) HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.9-5.1 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 7.9-9.1 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.4-8.7 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 2 assignments used, quality = 0.97: * QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 2.5-3.5 1765=79, 2231/1.8=73...(18) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.87: HG12 ILE 100 + QG GLU 99 OK 87 90 100 97 4.0-4.7 3492/243=45, ~2725=45...(10) HB3 LEU 122 - QG GLU 99 lone 4 83 33 16 4.4-6.0 1611/1613=8, 3473/3475=8 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.6-9.5 Violated in 20 structures by 0.62 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: * QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.0-3.8 1765/1.8=77, 2.1/2104=62...(15) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.8-9.8 Violated in 20 structures by 5.01 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.97: * QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.8-2.0 2236/1.8=74, 1765/3.0=58...(18) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.0-8.3 HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 60 far 0 68 0 - 5.2-5.4 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 6.3-7.3 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.9-9.6 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 9.3-10.0 QG ARG 74 - HB2 GLU 381 far 0 92 0 - 9.9-11.2 Violated in 20 structures by 1.41 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 4 out of 7 assignments used, quality = 0.95: QG ARG 66 + QB GLU 67 OK 78 86 100 91 2.8-3.0 4.8/951=37, ~952=28...(12) QB ALA 63 + HB2 GLU 60 OK 46 68 88 77 4.9-5.1 2225/3.0=49, 863/2250=30...(5) QB ALA 63 + QB GLU 67 OK 43 64 100 68 4.2-4.4 2456/2.5=19, 953/951=18...(8) QB ALA 63 + HB3 GLN 64 OK 27 31 93 92 5.1-5.1 911/910=50, 2326/3.0=44...(9) QG ARG 66 - HB3 GLN 64 far 0 45 0 - 6.1-6.2 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.8-8.5 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 9.1-9.6 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 7 assignments used, quality = 0.97: * QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 3.2-3.5 2233/1.8=75, 2231/138=61...(18) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.2-6.6 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.6-7.8 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.3-8.6 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.4-8.7 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 8.5-9.1 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.2-9.6 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 1 assignment used, quality = 1.00: * HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.2-4.2 1.7/914=91, 923=81...(9) Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 1.9-3.2 914=93, 2242/1.8=80...(10) H LEU 122 - QG GLU 99 far 0 86 0 - 7.6-8.4 Violated in 0 structures by 0.00 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 4.3-4.6 2245/1.8=77, 862/3.0=76...(15) H GLN 105 - QG GLU 99 far 0 89 0 - 8.6-8.9 Violated in 20 structures by 0.37 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 - 7.2-7.8 Violated in 20 structures by 3.31 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 3 assignments used, quality = 0.95: H LEU 62 + HG3 GLU 60 OK 73 87 90 93 5.4-6.9 171/2239=64, 2244/1.8=46...(6) * H ALA 102 + QG GLU 99 OK 61 69 100 88 5.0-5.4 2033/3.5=70, 458/243=36...(6) H GLN 64 + HG3 GLU 60 OK 54 65 100 82 4.5-6.5 388/2237=41, 188/914=38...(6) Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HG2 GLU 60 OK 100 100 100 100 1.9-3.4 914/1.8=86, ~923=57...(10) Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.76: H LEU 62 + HG2 GLU 60 OK 60 87 80 86 5.7-7.0 171/2245=67, 2241/1.8=33...(5) * H GLN 64 + HG2 GLU 60 OK 40 65 95 64 4.9-6.9 188/2242=39, 2241/1.8=24...(4) Violated in 9 structures by 0.22 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 4.4-4.6 2250/138=75, 2239/1.8=72...(15) Violated in 20 structures by 0.50 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 2.8-2.9 2.9=100 H CYS 69 + HA GLU 67 OK 68 89 100 76 4.4-4.8 959/3.6=48, 198/196=29...(4) Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 62 + HA GLU 60 OK 98 99 100 100 4.3-4.6 177/3.5=70, 176/389=68...(10) H GLN 64 + HA GLU 60 OK 96 100 100 96 4.9-5.2 911/2225=76, 180/389=68...(6) H GLN 64 - HA GLU 67 far 0 91 0 - 7.4-7.5 Violated in 5 structures by 0.01 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 3.5-3.6 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 3.7-4.0 2252/1.8=80, 4.5=60...(8) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.9-7.4 H ALA 61 - QB GLU 67 far 0 66 0 - 9.4-9.7 Violated in 15 structures by 0.10 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 2.4-2.7 862/1.8=64, 4.0=50...(15) H CYS 69 - QB GLU 67 far 0 96 0 - 5.1-5.4 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.3-7.4 H GLU 60 - HB3 GLN 64 far 0 44 0 - 9.0-9.4 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 2.4-2.6 862=94, 2250/1.8=76...(16) H CYS 69 - HB2 GLU 381 far 0 97 0 - 9.7-11.0 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 2.4-2.8 2249/1.8=67, 172/862=51...(8) 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 = 0.67: H GLN 71 + QB GLU 67 OK 67 91 100 73 5.4-5.6 2481/2.5=65, 6.9/279=11 H ARG 74 - QB GLU 67 far 0 53 0 - 8.8-9.0 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.7-9.9 Violated in 20 structures by 1.22 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 3.2-3.4 910/2332=49, 908/2349=46...(10) H LEU 45 - HA ARG 108 far 0 60 0 - 9.6-10.8 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 5.1-5.4 172/3.0=85, 1671/2.1=84...(5) H GLN 105 - HA ARG 108 far 0 69 0 - 6.6-6.9 H GLN 105 - HA GLN 107 far 0 91 0 - 6.6-6.9 H CYS 69 - HA ALA 61 far 0 100 0 - 9.5-10.2 Violated in 20 structures by 0.74 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: * QE PHE 50 + HA ALA 61 OK 96 96 100 100 3.1-3.5 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: H GLU 67 - HA ALA 61 far 0 97 0 - 7.6-8.1 QE PHE 47 - HA ALA 61 far 0 57 0 - 8.0-8.7 Violated in 20 structures by 3.32 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 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 = 0.88: * QD1 LEU 65 + QD2 LEU 62 OK 88 90 98 100 2.3-3.2 2361=74, 2.1/2374=61...(27) QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 362 OK 100 100 100 100 3.2-4.1 8196=99, 8300/2.1=58...(21) QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 4.9-6.9 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 7.0-7.7 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 7.1-7.7 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.3-7.6 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 7.8-8.4 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 8.6-9.3 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 8.8-9.3 Violated in 20 structures by 0.23 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 5 97 5 - 4.5-4.9 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 7.9-8.3 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 3.1-3.2 3.2=100 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.6-5.9 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 6.3-6.8 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 2.7-2.8 8145/8215=50, 882/888=48...(16) HB3 PRO 112 + QD2 LEU 362 OK 95 95 100 100 3.4-4.4 1.8/3752=58, 2.3/8268=51...(29) HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 5.8-6.3 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.9-6.3 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 3 out of 9 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 100 100 100 100 2.3-3.5 3752=73, 3792/2.1=57...(27) QB GLN 59 + QD2 LEU 62 OK 92 97 95 99 4.4-5.1 2.5/2195=40, 881/888=35...(19) HB3 PRO 58 + QD2 LEU 62 OK 62 71 100 88 3.7-4.7 8254/8215=41...(8) QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.4-7.2 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.6-6.9 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.0-7.3 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.9-8.6 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 8.3-8.6 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.96: HG2 GLN 59 + QD2 LEU 62 OK 91 99 95 97 4.9-6.5 2206/1618=58...(6) HG2 GLU 113 + QD2 LEU 362 OK 60 60 100 100 4.7-5.5 2276/2.1=77, 4.0/8213=70...(9) HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.7-6.8 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 8.2-8.7 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 8.6-9.6 Violated in 6 structures by 0.01 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 2.7-3.4 1.8/8212=71, 2.7/147=65...(18) HB3 PHE 92 + QD2 LEU 362 OK 65 65 100 99 3.6-4.1 2.7/147=65, 1.8/3238=48...(15) HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 6.9-8.9 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 - 7.8-8.7 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 6 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 362 OK 100 100 100 100 2.0-2.7 8196/2.1=87, 2288/2.1=51...(18) QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 7.2-7.5 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.3-7.9 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.7-8.1 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.3-9.2 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.78: * HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.0-2.4 3.2=100 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 5.8-7.6 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 1 out of 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 far 5 97 5 - 4.7-5.1 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 7.8-8.8 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 5 assignments used, quality = 0.96: * HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 3.0-3.2 3.2=100 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 6.8-7.3 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.9-8.2 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 8.5-9.0 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 99 100 100 99 4.1-4.9 8209/2.1=57, 882/889=50...(11) HB3 PRO 112 + QD1 LEU 362 OK 95 95 100 100 2.3-3.1 3791=60, 1.8/8303=59...(25) HB3 GLU 113 + QD1 LEU 362 OK 56 76 75 99 4.0-6.4 3.0/3837=50, 3.0/2276=44...(17) HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.8-8.2 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 1.7-1.8 8265=64, 3752/2.1=61...(25) QB GLU 85 + QD1 LEU 362 OK 35 76 100 47 4.3-5.0 3033/8300=28...(3) QB GLN 59 - QD1 LEU 62 far 0 97 0 - 5.6-6.4 HB3 PRO 58 - QD1 LEU 62 far 0 71 0 - 5.9-6.9 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.1-7.1 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.5-7.8 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 7.8-8.2 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.85: HG2 GLU 113 + QD1 LEU 362 OK 85 85 100 100 2.7-5.5 1.8/3835=65, 3832=57...(9) ! HG2 GLN 59 - QD1 LEU 62 far 0 87 0 - 6.7-7.5 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 7.1-8.2 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 7.5-8.4 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 7.5-8.4 Violated in 5 structures by 0.16 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.85: HB2 PHE 92 + QD1 LEU 362 OK 85 85 100 100 2.3-3.8 ~8212=73, 3238/2.1=69...(17) HD2 ARG 66 - QD1 LEU 62 poor 20 99 20 - 5.1-7.6 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 3 assignments used, quality = 0.94: * QD1 LEU 65 + HG LEU 62 OK 94 97 98 100 4.7-5.1 2261/2.1=95, 2368/3.7=68...(10) QD2 LEU 89 - HG LEU 362 far 7 65 10 - 5.7-8.4 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 9.1-10.0 Violated in 19 structures by 0.23 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-2.5 3.0=100 HG LEU 89 - HG LEU 362 far 0 60 0 - 8.3-10.2 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 9.7-10.2 QB LEU 84 - HG LEU 362 far 0 100 0 - 9.7-10.7 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 4.9-5.4 8209/2.1=87, 882/884=81...(10) HB3 PRO 112 + HG LEU 362 OK 78 78 100 100 4.2-5.4 3791/2.1=62, 3751/2.1=60...(28) QB ARG 66 - HG LEU 62 far 0 71 0 - 6.1-6.7 HG LEU 96 - HG LEU 362 far 0 96 0 - 9.1-9.5 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 9.9-10.4 Violated in 16 structures by 0.07 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 2.4-2.7 3.0=100 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 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 - 8.4-8.9 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 9.8-11.3 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 3 assignments used, quality = 1.00: * HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-2.6 3.0=100 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.2-9.8 HB3 LEU 89 - HA LEU 45 far 0 66 0 - 9.8-10.5 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 6 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 362 OK 100 100 100 100 4.3-5.2 8196/2.1=98, 8300/2.1=94...(10) QD1 LEU 93 - HG LEU 362 far 0 68 0 - 6.9-9.1 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 8.6-8.9 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.0-9.4 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 9.7-10.9 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 10.0-10.4 Violated in 16 structures by 0.41 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.56 A): 3 out of 6 assignments used, quality = 1.00: HA PRO 112 + QD2 LEU 362 OK 96 96 100 100 3.9-4.5 2.3/3752=55, 3746=53...(27) HA GLN 59 + QD2 LEU 62 OK 95 96 100 100 2.6-3.5 2196/2.1=54, 877/888=44...(18) HA PHE 92 + QD2 LEU 362 OK 70 71 100 98 4.2-4.6 3.0/8212=46, 3.7/147=42...(13) HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 6.5-8.1 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 7.7-8.4 QA GLY 121 - QD2 LEU 362 far 0 98 0 - 9.8-10.6 Violated in 0 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 3.2-3.7 2.3/8303=51, 2.3/3791=48...(26) * HA GLN 59 + QD1 LEU 62 OK 93 96 98 100 4.5-5.1 2196=66, 877/889=42...(18) HB3 SER 111 + QD1 LEU 362 OK 20 68 60 49 4.6-6.3 548/1274=14, 4.6/8304=12...(7) HA PHE 92 - QD1 LEU 362 poor 18 71 25 - 4.2-5.8 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 7.2-8.6 HA GLN 82 - QD1 LEU 362 far 0 92 0 - 7.8-8.5 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 4 assignments used, quality = 1.00: * HA GLN 59 + HG LEU 62 OK 96 96 100 100 2.9-3.9 2196/2.1=80, 877/884=76...(16) HA PRO 112 + HG LEU 362 OK 96 96 100 100 4.6-5.6 3746/2.1=74, 3745/2.1=71...(22) HA PHE 92 - HG LEU 362 far 0 71 0 - 7.0-7.5 HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.92: * H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 362 far 0 100 0 - 9.4-9.7 H GLU 90 - HA LEU 45 far 0 82 0 - 9.7-10.3 H HIS 51 - HA LEU 62 far 0 87 0 - 9.8-10.5 H ALA 117 - HA LEU 362 far 0 89 0 - 9.9-10.2 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 3.1-3.4 2400/2368=54...(13) H ARG 66 + HA LEU 62 OK 59 63 100 94 3.6-4.0 946/2368=32, 211=26...(13) HE ARG 44 - HA LEU 45 far 11 71 15 - 5.1-6.5 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 GLN 64 + HA LEU 62 OK 88 97 100 90 3.9-4.2 180/3.6=49, 911/5.0=31...(13) H LEU 62 + HA LEU 62 OK 85 85 100 100 2.7-2.8 3.0=100 * 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 - 7.9-8.0 HE1 HIS 51 - HA LEU 45 far 0 64 0 - 9.5-10.1 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 5.3-5.5 838=68, ~1873=65...(15) H ALA 116 - HB2 LEU 362 far 0 97 0 - 7.0-7.4 H LEU 89 - HB2 LEU 362 far 0 99 0 - 9.2-10.0 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.3-9.4 Violated in 20 structures by 0.22 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.81: * H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.2-3.3 4.6=80, 899/1.8=76...(8) H ALA 117 - HB3 LEU 362 far 0 97 0 - 9.1-9.3 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 - 7.0-7.2 H ALA 116 - HB3 LEU 362 far 0 97 0 - 7.4-7.7 H LEU 89 - HB3 LEU 362 far 0 99 0 - 7.9-8.8 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.4-8.7 Violated in 20 structures by 1.69 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 92 + HG LEU 362 OK 97 97 100 100 4.8-5.0 147/2.1=96, 186/884=77...(19) * HE22 GLN 59 + HG LEU 62 OK 89 93 98 98 5.1-6.3 857/2.1=80, ~853=61...(5) 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 3 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 4.8-5.1 2303/2.1=81, 176/884=79...(8) H ALA 117 - HG LEU 362 far 0 97 0 - 6.5-6.9 H GLU 90 - HG LEU 362 far 0 100 0 - 9.5-10.8 Violated in 5 structures by 0.03 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 3.4-3.9 884=85, 888/2.1=60...(16) H GLN 64 - HG LEU 62 far 0 97 0 - 6.8-7.0 H LEU 93 - HG LEU 362 far 0 100 0 - 8.0-8.5 Violated in 5 structures by 0.03 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 3.0-4.0 147/2.1=88, 2.2/2302=61...(25) HZ PHE 92 + QD1 LEU 362 OK 73 73 100 100 5.0-5.3 2.2/2302=61, ~8216=56...(11) * HE22 GLN 59 + QD1 LEU 62 OK 70 100 70 100 5.6-7.0 857=80, 856/1619=71...(10) H LEU 96 - QD1 LEU 362 far 0 85 0 - 7.6-9.1 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 362 OK 83 83 100 100 4.0-4.4 2309/2.1=88...(23) QD PHE 50 - QD1 LEU 62 far 17 100 18 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.65: * H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.6-4.8 2299/2.1=66, 2296/3.2=66...(10) H ALA 117 - QD1 LEU 362 far 0 100 0 - 6.3-7.0 H GLU 90 - QD1 LEU 362 far 0 99 0 - 6.3-7.4 H GLY 94 - QD1 LEU 362 far 0 83 0 - 7.3-8.5 Violated in 20 structures by 0.13 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 3 out of 3 assignments used, quality = 0.97: * H LEU 62 + QD1 LEU 62 OK 95 95 100 100 3.5-4.1 889=93, 884/2.1=88...(17) H GLN 64 + QD1 LEU 62 OK 23 100 25 91 5.3-6.0 180/905=53, 2313/2.1=42...(7) H LEU 93 + QD1 LEU 362 OK 22 100 25 86 5.1-6.2 1173/2.1=55, 444/2277=41...(6) Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: H ALA 116 + QD1 LEU 362 OK 97 97 100 100 4.6-5.1 3.0/1619=80, 978=80...(17) H LEU 89 + QD1 LEU 362 OK 96 99 100 98 4.7-5.6 4.2/8300=58, 1133/2.1=52...(10) ! H GLN 59 - QD1 LEU 62 far 0 68 0 - 6.4-6.6 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.3-8.2 Violated in 20 structures by 0.19 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 3 assignments used, quality = 0.94: * H LEU 65 + QD1 LEU 62 OK 84 85 100 99 4.3-5.4 2315/2.1=91, 202/2303=52...(5) H ARG 66 + QD1 LEU 62 OK 61 63 100 97 4.1-4.7 3.4/8302=91, 948/2.1=54...(4) HE ARG 44 - QD1 LEU 362 far 0 92 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.94: H GLU 113 + QD1 LEU 362 OK 87 87 100 100 2.5-4.3 1274=87, 3.0/3837=81...(25) H VAL 88 + QD1 LEU 362 OK 52 95 60 91 5.6-6.4 1122/8300=75...(6) H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 362 OK 100 100 100 100 2.5-2.7 147=100, 2.2/166=66...(29) HZ PHE 92 + QD2 LEU 362 OK 73 73 100 100 3.1-3.5 2.2/166=66, 3.8/147=47...(16) HE22 GLN 59 + QD2 LEU 62 OK 22 100 23 97 4.7-5.9 856/1618=50, 857/2.1=47...(12) H LEU 96 - QD2 LEU 362 far 0 85 0 - 7.0-7.3 H PHE 50 - QD2 LEU 62 far 0 81 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 362 OK 93 93 100 100 2.5-2.9 166=93, 2.2/147=82...(28) QD PHE 50 - QD2 LEU 62 far 12 97 13 - 5.7-6.0 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 = 0.87: * QE PHE 47 + QD2 LEU 62 OK 87 100 88 100 6.1-7.0 319/2374=84...(9) H GLU 67 - QD2 LEU 62 far 0 78 0 - 7.2-8.0 Violated in 20 structures by 1.03 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 2 out of 5 assignments used, quality = 0.85: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.1-4.1 904=76, 2303/2.1=68...(13) H ALA 117 + QD2 LEU 362 OK 24 97 25 100 5.7-6.3 1294/1618=74...(8) H GLY 94 - QD2 LEU 362 far 0 68 0 - 7.3-7.8 H GLU 90 - QD2 LEU 362 far 0 100 0 - 7.7-8.2 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.80: H ALA 115 + QD2 LEU 362 OK 80 81 100 100 5.8-6.1 3.1/1678=79, 1288/2.1=68...(7) H VAL 119 - QD2 LEU 362 far 0 76 0 - 6.9-7.7 H GLN 91 - QD2 LEU 362 far 0 99 0 - 7.0-7.8 Violated in 20 structures by 0.79 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + QD2 LEU 62 OK 90 97 100 93 5.0-5.2 180/904=42, 4.6/2315=30...(12) * H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.9-2.0 888=85, 884/2.1=70...(27) H LEU 93 - QD2 LEU 362 far 0 100 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + QD2 LEU 362 OK 97 97 100 100 4.2-4.5 3.0/8208=77, 977=73...(17) H GLN 59 + QD2 LEU 62 OK 68 68 100 100 3.7-4.8 3.0/2195=56, 2295/3.2=46...(20) H LEU 89 - QD2 LEU 362 far 0 99 0 - 6.4-7.0 H LEU 68 - QD2 LEU 62 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 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 4.5-5.2 938=70, 936/2261=64...(13) Violated in 10 structures by 0.11 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 362 OK 96 96 100 100 4.5-5.3 1275=87, 3.0/8213=86...(21) H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.4-8.3 H GLY 110 - QD2 LEU 362 far 0 78 0 - 9.5-9.9 Violated in 5 structures by 0.13 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 5.0-5.6 1172=82, 2401/2361=61...(15) Violated in 20 structures by 0.55 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 = 0.95: * H ARG 66 + HA ALA 63 OK 95 98 100 97 3.9-3.9 213=59, 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 = 0.83: * H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.5 3.6=100 H LEU 62 + HA ALA 63 OK 20 95 23 95 5.4-5.5 876=76, 176/2.9=69...(5) 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 3.4-3.5 2326=66, 907/911=50...(11) HB3 ASP 120 + QB ALA 117 OK 36 36 100 98 4.3-5.0 3899/2.1=74, ~1492=50...(7) Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.3 2.5=100 QB PRO 40 - QB GLN 71 far 12 83 15 - 4.7-5.4 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.7-6.3 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.9-6.3 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 6.0-6.5 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.2-6.7 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 5 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 - 4.8-5.0 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 5.7-6.0 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.4-6.7 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 7.9-8.6 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 1 assignment used, quality = 1.00: * HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-2.4 3.0=100 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 92 100 100 3.4-3.5 911/907=70, 2321=55...(10) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 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 2.2-2.3 2349/1.8=92, 2332/3.0=76...(8) HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.94: * HA ALA 61 + HB2 GLN 64 OK 94 95 100 100 3.0-3.6 2332/1.8=85...(8) HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.13 A): 3 out of 12 assignments used, quality = 1.00: * HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-2.3 3.0=100 HA GLN 64 + QB GLU 67 OK 52 68 100 77 3.1-3.4 2453/2.5=33, 1340=30...(8) HA ALA 63 + QB GLU 67 OK 24 49 100 48 4.2-4.6 214/3.3=18, 3.6/2347=9...(7) HA ARG 74 - QB GLN 71 far 0 84 0 - 6.1-6.4 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.5-6.5 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.6-7.1 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 8.1-8.2 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.7-9.2 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.8-9.3 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.8-9.1 HA ARG 74 - QB GLU 67 far 0 62 0 - 9.0-9.3 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 9.4-9.9 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 = 0.92: HA ALA 61 + HB3 GLN 64 OK 92 95 100 98 4.3-4.7 2330/1.8=65...(7) HB THR 56 - HB2 GLU 60 far 1 49 3 - 5.3-5.8 HA ALA 61 - HB2 GLU 60 far 0 49 0 - 5.6-5.6 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.7-8.2 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.5-9.2 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.7-9.2 Violated in 20 structures by 0.60 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 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: * HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.4-2.4 3.0=78, 1.8/2335=65...(15) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.5-8.4 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 2.4-2.4 3.0=77, 1.8/2334=64...(16) QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.4-5.7 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 6.2-7.0 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 6.7-7.0 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.6-3.7 3.4=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 9.6-10.2 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 9.8-10.1 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 2.5-2.6 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 - 8.3-8.5 Violated in 20 structures by 3.76 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 1.8-1.9 907=100, 908/1.8=70...(18) H LEU 62 + HG2 GLN 64 OK 82 95 100 87 4.5-4.6 880/1.8=43, 3.6/2329=32...(7) Violated in 0 structures by 0.00 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 3.6-3.7 939=90, 2352/1.8=84...(11) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 99 3.1-3.1 4.0=70, 225/275=55...(7) QE PHE 47 - QB GLU 67 far 0 46 0 - 7.2-7.6 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.5-7.8 H TRP 72 - QB GLU 67 far 0 68 0 - 7.6-7.8 QE PHE 47 - QB GLN 71 far 0 65 0 - 8.0-8.2 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.8-10.0 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 - 6.5-6.7 Violated in 20 structures by 2.19 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 2.8-2.9 909=100, 910/1.8=83...(14) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.5-5.8 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 2.7-2.9 931=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 GLN 64 far 0 95 0 - 6.9-7.0 H LEU 62 - HA TYR 52 far 0 62 0 - 7.5-7.9 H GLN 64 - HA TYR 52 far 0 70 0 - 8.9-9.4 H LEU 93 - HA TYR 352 far 0 71 0 - 8.9-9.2 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 9.3-9.3 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 2 out of 7 assignments used, quality = 1.00: * H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.6-3.6 910=100, 909/1.8=83...(17) H GLN 64 + QB GLU 67 OK 36 67 83 65 4.9-5.2 ~2453=23, 2.9/1340=21...(8) H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.8-6.1 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.7-7.1 H LEU 45 - QB GLN 71 far 0 65 0 - 6.9-7.8 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.0-7.2 H LEU 62 - QB GLU 67 far 0 60 0 - 8.3-8.7 Violated in 0 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 4.0-4.1 931/1.8=72, 932=67...(9) H LEU 65 - QB GLU 67 far 7 67 10 - 5.0-5.2 H LEU 65 - HB2 GLU 60 far 0 56 0 - 8.7-9.2 HE ARG 44 - QB GLN 71 far 0 91 0 - 9.5-10.0 H LEU 65 - QB GLN 71 far 0 90 0 - 10.0-10.3 Violated in 20 structures by 0.43 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 2.7-2.9 2332/2335=61...(7) HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.4-3.5 908=100, 907/1.8=77...(15) H LEU 62 - HG3 GLN 64 far 0 99 0 - 5.9-6.0 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 4.7-4.8 2348/2335=77...(7) Violated in 20 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 3.6-3.6 3.4=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 0 63 0 - 8.8-9.0 Violated in 20 structures by 4.47 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 100 4.1-4.1 3.0/943=71, 3.5/954=47...(17) * HA LEU 62 + HB3 LEU 65 OK 96 97 100 99 4.1-4.2 2368/3.2=68, 4.0/2367=42...(14) HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 7.6-8.7 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 7.8-8.1 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 9.4-10.2 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 2.4-2.6 2368/3.2=65, 4.0/2366=41...(16) HA ARG 66 + HB2 LEU 65 OK 88 89 100 99 4.4-4.5 ~943=46, 2355/1.8=37...(19) HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 7.8-8.8 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 8.3-9.0 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.4-2.5 3.2=100 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 6.5-6.8 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 7.2-7.6 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 9.6-9.9 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 5 assignments used, quality = 1.00: * HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.2-2.2 3.2=100 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 6.2-8.7 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 6.2-6.6 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 8.6-9.4 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 9.7-10.1 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 = 1.00: * HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.6-2.9 1.8/2370=76, 2.6/281=75...(17) HB2 PHE 47 + QD2 LEU 65 OK 84 89 98 98 4.4-4.6 2.7/2404=66, 3.0/2379=46...(9) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.1-8.6 HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 9.8-11.0 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.91: HB3 PHE 92 + QD2 LEU 365 OK 76 76 100 100 4.8-5.2 2.7/2402=66, 3.0/3229=58...(15) HB2 PHE 92 + QD2 LEU 365 OK 63 63 100 100 3.3-4.2 2.7/2402=66, 3.0/3229=58...(15) HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.6-7.9 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 7.1-8.3 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 3 assignments used, quality = 0.99: * QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 2.3-3.2 2261=89, 2374/2.1=68...(26) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.7-7.6 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.99: * HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 4.7-6.8 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 6.7-7.2 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 7.0-7.6 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 9.2-9.7 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 - 6.1-7.1 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 8.1-10.4 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 9.9-11.4 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 1.9-2.2 2365/1.8=74, 8282/3.2=61...(8) QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.5-9.8 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 9.9-10.2 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 2.3-2.5 2364/1.8=75, 8282/3.2=60...(6) QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 8.4-10.0 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 3.6-4.6 2261/3.2=88, 2374/3.2=83...(14) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.8-8.1 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 4.7-5.8 2261/3.2=87, 2366/1.8=80...(12) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.6-6.9 Violated in 5 structures by 0.14 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 2.3-2.6 4.0/2361=47, 3.0/887=45...(24) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.5-5.7 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.0-7.0 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 6.8-7.4 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 6.8-7.1 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 8.4-8.8 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.6-11.1 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.7-9.0 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 9.6-9.8 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 = 1.00: HA ARG 66 + QD2 LEU 65 OK 96 99 98 99 5.4-5.6 3.0/947=51, 103/2404=45...(17) * HA LEU 62 + QD2 LEU 65 OK 94 95 100 99 1.9-4.9 2368/2.1=76, 4.0/2374=52...(15) HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 7.0-7.3 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 7.7-8.7 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 7.8-10.0 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.4-11.0 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.9-11.2 Violated in 20 structures by 0.44 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 2.1-2.5 2.6/281=73, 2011=70...(13) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.8-6.1 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.78: * HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.3-2.4 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 2 95 3 - 4.4-7.0 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 7.8-7.9 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 = 0.98: * 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 61 81 98 77 4.7-4.8 2531/319=24...(9) QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.7-6.8 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.0-9.0 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.6-4.7 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 6.6-8.3 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 7.8-9.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.3-9.4 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 10.0-10.5 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 = 0.92: * QD2 LEU 62 + QD2 LEU 65 OK 92 100 93 100 3.0-5.4 2261/2.1=76, 2375/2.1=49...(15) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.4-6.6 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 9.0-9.5 Violated in 20 structures by 1.13 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 4.3-4.9 2261/2.1=90, 2374/2.1=81...(11) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 8.5-9.2 Violated in 5 structures by 0.07 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 8.2-10.5 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 7.9-10.1 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.2-8.8 QB ARG 70 - HG LEU 65 far 0 65 0 - 9.2-9.3 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 = 0.95: * QD1 LEU 68 + HA LEU 65 OK 95 97 100 97 2.5-2.6 2485=95, 2.1/166=32...(5) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.94: * HA PHE 47 + QD2 LEU 65 OK 94 100 100 94 3.3-3.6 3.7/2404=69, 5.6/319=43...(6) HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + HG LEU 65 OK 99 99 100 100 6.4-6.6 ~946=59, ~947=54...(17) * HA LEU 62 + HG LEU 65 OK 95 95 100 100 3.5-4.0 2368/2.1=97, 4.0/2375=68...(14) HD3 PRO 112 - HG LEU 365 far 0 96 0 - 8.4-10.6 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 8.6-10.1 HA GLU 113 - HG LEU 365 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.9-1.9 315=97, 2.2/302=84...(20) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 5.2-5.3 954=87, 210/943=70...(11) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 9.5-10.0 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.6-9.7 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 3.5-3.6 933=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 99 100 100 4.8-4.9 954/1.8=82, 210/4.7=68...(9) * QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.6-3.7 315/1.8=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 2.3-2.3 930=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 - 6.8-7.4 Violated in 20 structures by 2.04 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 2.4-2.6 102=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 2.8-3.0 2.2/2386=75, 315/3.0=75...(11) H GLU 67 + HA LEU 65 OK 81 83 100 98 4.3-4.3 210/3.6=63, 954/3.0=49...(13) H TRP 72 - HA LEU 65 far 0 78 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.94: * H LEU 65 + HA LEU 65 OK 76 76 100 100 2.8-2.8 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 LEU 65 OK 98 99 100 99 4.3-4.4 4.6/930=75, 208/4.7=65...(9) * H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.9-5.1 887/3.2=71, 3.7/8142=70...(14) H LEU 93 - HB2 LEU 365 far 0 100 0 - 7.9-8.1 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 6.5-6.7 887/3.2=71, 888/2367=58...(12) H LEU 93 - HB3 LEU 365 far 0 100 0 - 7.5-7.8 Violated in 20 structures by 0.20 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 3.7-4.1 319/2.1=99, 2397/2.1=96...(17) H GLU 67 + HG LEU 65 OK 79 83 98 98 6.2-6.2 954/3.0=61, 957/2.1=54...(10) 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 98 99 100 99 4.5-4.6 4.6/935=76, 910/2463=39...(10) H LEU 62 + HG LEU 65 OK 90 90 100 100 5.1-5.3 887/2.1=83, 888/2375=67...(14) H LEU 93 - HG LEU 365 far 2 100 3 - 5.8-7.9 Violated in 0 structures by 0.00 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 2.6-2.8 935=89, 2400/2.1=77...(19) Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 365 OK 100 100 100 100 2.2-2.4 3230=95, 3229/2.1=43...(22) HA GLN 91 + QD1 LEU 365 OK 65 85 85 90 4.6-5.0 3.6/2401=35, 3219=34...(10) HA PRO 112 - QD1 LEU 365 far 0 98 0 - 5.5-5.9 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 7.1-9.7 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 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 2.5-2.8 2402/2.1=54, 149=49...(21) H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.2-6.5 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 8.8-9.2 Violated in 1 structures by 0.04 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 2.4-3.6 284=100, 281/2.1=79...(15) QE PHE 92 + QD1 LEU 365 OK 74 76 98 100 4.3-4.6 2.2/8289=78, 164=50...(16) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.1-3.4 319/2.1=80, 317/2.1=77...(22) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.8-6.3 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.8-10.5 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 9.2-9.5 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 2.6-4.7 2404/2.1=83, 2.2/2397=74...(16) Violated in 20 structures by 0.48 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 98 99 100 99 5.0-5.1 80/284=49, 4.6/936=48...(11) H LEU 93 + QD1 LEU 365 OK 97 100 98 100 4.6-4.7 3.6/3230=68, 421/2401=55...(12) * H LEU 62 + QD1 LEU 65 OK 88 90 98 100 4.0-4.3 887=71, 3.0/2368=70...(19) HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 9.0-10.4 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.0-11.4 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 3.5-3.6 936=88, 935/2.1=71...(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 = 0.99: H PHE 92 + QD1 LEU 365 OK 99 99 100 100 2.7-2.8 2.9/3230=74, 1170=66...(19) Violated in 0 structures by 0.00 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 2.9-4.9 2395/2.1=84, 3.7/3229=48...(16) H LEU 96 - QD2 LEU 365 far 0 100 0 - 7.0-7.7 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 9.0-11.7 Violated in 19 structures by 0.56 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 2.2-3.1 281=100, 284/2.1=76...(17) QE PHE 92 - QD2 LEU 365 far 2 76 3 - 4.4-6.7 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.8-8.1 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 2.0-2.2 303=74, 2.2/319=68...(21) Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.9-2.0 319=100, 2.2/2404=70...(26) H GLU 67 - QD2 LEU 65 far 0 83 0 - 5.4-5.8 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.4-8.6 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 9.6-9.9 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 2 out of 5 assignments used, quality = 0.98: * H HIS 51 + QD2 LEU 65 OK 90 90 100 100 5.4-5.7 4.7/281=76, 4.4/2370=74...(7) H GLU 90 + QD2 LEU 365 OK 84 99 98 87 6.6-6.7 403/1153=70, 406/1171=55 H ALA 63 - QD2 LEU 65 far 5 95 5 - 4.3-7.0 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.0-11.3 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.9-12.1 Violated in 2 structures by 0.01 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 3.2-5.7 4.6/937=65, 80/281=63...(10) H LEU 93 + QD2 LEU 365 OK 99 100 100 100 6.0-6.1 3.6/3229=72, 421/1171=70...(7) H LEU 62 + QD2 LEU 65 OK 98 98 100 100 3.3-6.4 887/2.1=86, 888/2374=77...(14) H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.7-8.9 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.89: * H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.0-3.8 937=88, 2400/2.1=74...(16) Violated in 0 structures by 0.00 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 3.8-3.9 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 2 assignments used, quality = 1.00: * QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 8.8-9.3 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 1 assignment used, quality = 1.00: QG2 VAL 88 + QG ARG 366 OK 100 100 100 100 4.4-4.6 3144=98, 2425/2.1=82...(13) Violated in 20 structures by 0.31 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 366 OK 100 100 100 100 4.6-4.8 3147/2.1=98, 2.1/3144=93...(14) QD2 LEU 86 - QG ARG 366 far 0 92 0 - 10.0-10.4 Violated in 19 structures by 0.07 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 100 100 100 100 5.5-5.7 946/942=77, 8283=58...(13) QD1 LEU 84 + QG ARG 366 OK 24 96 35 71 5.5-7.7 ~8248=50, 2431/3.3=20...(4) QD1 LEU 87 - QG ARG 366 far 0 96 0 - 6.9-7.1 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 9.1-10.3 Violated in 13 structures by 0.10 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 2.2-2.5 2.5=100 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 9.0-9.3 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.7-8.0 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 7.8-8.1 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 4 assignments used, quality = 1.00: * HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.3-3.4 3.4=100 HA LEU 62 + QG ARG 66 OK 56 78 100 71 4.5-4.9 185/2.1=33, 211/942=29...(6) HA GLU 113 - QG ARG 366 far 0 100 0 - 8.1-9.1 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 3 out of 3 assignments used, quality = 0.99: * HA ALA 63 + QG ARG 66 OK 98 100 100 98 2.1-2.3 2421/2.5=75, 2319/942=70...(7) HA GLN 64 + QG ARG 66 OK 56 76 100 73 4.2-4.4 213/942=31, 214/4.8=29...(6) HA GLU 85 + QG ARG 366 OK 46 73 100 63 5.7-6.1 3151/3144=42, 3032/2412=35 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-2.7 3.3=100 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.6-11.1 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 ?HB3 LEU 73 - HD2 ARG 78 poor 11 28 40 - 4.4-6.9 QG ARG 74 - HD2 ARG 78 far 3 68 5 - 5.0-7.3 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 7.7-9.9 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.0-12.9 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.2-11.7 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.90: * HA ALA 63 + HD3 ARG 66 OK 90 100 100 90 2.1-4.8 2422/1.8=58...(5) HA GLN 64 - HD3 ARG 66 far 13 87 15 - 6.3-6.9 HA ARG 74 - HD2 ARG 78 poor 8 34 23 - 5.8-7.8 HA GLU 85 - HD3 ARG 366 far 2 60 3 - 6.3-7.1 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 8.6-10.1 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.83 A): 2 out of 5 assignments used, quality = 0.97: * HA ALA 63 + HD2 ARG 66 OK 95 100 100 95 3.3-4.1 2421/1.8=78, 2319/940=53...(5) HA GLN 64 + HD2 ARG 66 OK 38 87 80 55 5.2-7.4 214/949=26, 213/940=24...(4) HA GLU 85 - HD2 ARG 366 poor 12 60 20 - 5.9-8.3 HA ARG 74 - HD2 ARG 78 poor 7 32 23 - 5.8-7.8 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 8.6-10.1 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 2 assignments used, quality = 1.00: * QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-3.3 3.3=100 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.6-11.1 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 7 assignments used, quality = 1.00: * QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - HD2 ARG 78 poor 10 27 38 - 4.4-6.9 QG ARG 74 - HD2 ARG 78 far 3 66 5 - 5.0-7.3 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 7.7-9.9 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.1-11.6 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 9.7-12.2 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 366 OK 100 100 100 100 3.2-3.3 2.1/3147=82, 8234/2.5=78...(14) Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 366 OK 100 100 100 100 3.6-3.7 3147=100, 2.1/2425=72...(16) QD2 LEU 86 - QB ARG 366 far 0 92 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + QB ARG 66 OK 97 100 98 100 5.3-5.4 8282/3147=72, 946/941=66...(13) QD1 LEU 87 + QB ARG 366 OK 66 96 100 69 5.6-5.8 2431/2.5=58, 3098/2448=26 QD1 LEU 84 + QB ARG 366 OK 41 96 70 61 4.2-6.1 ~8248=42, 2431/2.5=18...(4) QD2 LEU 89 - QB ARG 366 far 0 93 0 - 8.2-9.2 Violated in 13 structures by 0.17 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.7 3.3=100 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 8.3-8.4 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 9.3-9.6 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 2.3-2.5 8234=99, 2425/2.5=52...(18) QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.2-8.0 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 8.3-8.7 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 8 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 366 OK 100 100 100 100 3.8-4.0 2.1/8234=92, 3147/2.5=83...(18) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 6.1-6.5 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-6.9 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.8-8.0 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 9.1-10.0 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 9.3-9.6 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.90: QD1 LEU 87 + HA ARG 366 OK 87 96 100 91 4.6-4.8 3117/8248=51, 8273=36...(9) QD1 LEU 84 + HA ARG 366 OK 28 96 35 82 4.6-6.2 2.5/8248=60...(7) QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.5-5.7 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 6.0-7.4 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 6.8-7.4 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 9.2-10.2 Violated in 20 structures by 0.43 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 1.9-2.2 4.8=100 QE PHE 47 + QG ARG 66 OK 83 87 100 95 6.1-6.4 316/3144=69, ~103=48...(5) Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 8.5-10.2 Violated in 20 structures by 4.30 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: * H GLU 67 + HD3 ARG 66 OK 98 98 100 100 3.1-4.6 952/3.3=93, 949/1.8=93...(12) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.9-8.3 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 8.1-10.2 Violated in 20 structures by 3.29 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 2.6-4.9 952/3.3=95, 949=89...(15) HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.0-8.6 QE PHE 47 - HD2 ARG 66 far 0 76 0 - 8.1-8.5 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 67 + QB ARG 66 OK 100 100 100 100 3.3-3.4 952=98, 210/941=67...(14) QE PHE 47 - QB ARG 66 far 0 76 0 - 5.6-5.8 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 98 4.4-4.8 2.2/103=62, 316/8234=55...(13) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.7-4.6 940/1.8=92, 942/2.5=90...(9) H GLU 81 - HD2 ARG 78 far 0 39 0 - 7.9-9.5 H GLU 81 - HD3 ARG 366 far 0 65 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 366 far 0 57 0 - 9.0-9.5 H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.1-10.6 Violated in 20 structures by 3.66 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 4.3-4.5 942/2.5=92, 941/3.3=90...(10) H GLU 81 - HD2 ARG 78 far 0 46 0 - 7.9-9.5 H GLU 81 - HD2 ARG 366 far 0 78 0 - 9.2-11.0 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 2.0-2.3 942=96, 941/2.1=95...(16) H GLU 81 - QG ARG 366 far 0 78 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.97: * H ARG 66 + HA ARG 66 OK 97 97 100 100 2.8-2.8 3.0=100 H ARG 66 - HA GLU 413 far 0 53 0 - 8.9-9.7 H GLU 81 - HA ARG 366 far 0 78 0 - 9.6-10.0 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 = 0.91: H LEU 68 + HA ARG 66 OK 82 99 100 83 4.2-4.7 963/3.5=61, 975=21...(6) * H ALA 116 + HA GLU 113 OK 48 48 100 100 3.5-3.6 3.0/1623=72, 565/567=55...(17) H LEU 89 - HA ARG 366 far 0 95 0 - 7.5-7.6 H LEU 89 - HA GLU 113 far 0 50 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 66 + QB ARG 66 OK 97 97 100 100 2.4-2.5 3.4=100 H GLU 81 - QB ARG 366 far 0 78 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.54: H VAL 88 + QB ARG 366 OK 54 57 100 95 6.2-6.4 3167/3147=80...(3) Violated in 20 structures by 1.41 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.3-6.2 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.3-5.9 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 4.2-4.7 2457/1.8=82, 281/268=61...(8) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.89: * HG2 GLN 71 + HG3 GLU 67 OK 89 99 100 89 5.3-5.8 3.5/270=69, 3.5/268=66 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 7.4-8.1 Violated in 20 structures by 1.11 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.92: * HA GLN 64 + HG3 GLU 67 OK 92 100 100 92 4.0-4.8 2454/1.8=62, 2466/2.5=38...(9) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.1-7.5 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.7-10.5 Violated in 2 structures by 0.03 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.98: * HA GLN 64 + HG2 GLU 67 OK 97 100 100 97 2.5-3.1 2453/1.8=76, 3.6/2478=43...(8) HA ALA 63 + HG2 GLU 67 OK 26 76 43 80 5.8-6.5 214/950=30, 2.1/2456=30...(8) HA PHE 50 - HG2 GLU 67 far 0 89 0 - 9.1-9.8 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 2 assignments used, quality = 0.00: HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 5.8-6.5 ! HG2 GLN 71 - HG2 GLU 67 far 0 99 0 - 6.8-7.3 Violated in 20 structures by 1.43 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.91: QG ARG 66 + HG2 GLU 67 OK 76 89 100 85 4.4-4.8 4.8/950=54, 2459/1.8=42...(6) QB ALA 63 + HG2 GLU 67 OK 62 71 100 88 5.3-5.9 4.8/2454=37, 934/2478=29...(9) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.2-10.0 Violated in 1 structures by 0.00 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 4.1-4.4 2451/1.8=78, 2.1/2458=68...(9) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.7-7.4 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 99 3.6-4.0 2.1/2457=86, ~2451=65...(6) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.90: QG ARG 66 + HG3 GLU 67 OK 79 89 100 89 5.3-5.5 4.8/2468=58, 2456/1.8=48...(5) QB ALA 63 + HG3 GLU 67 OK 54 71 85 89 6.3-6.7 4.8/2453=54, 2456/1.8=40...(7) QG ARG 74 - HG3 GLU 67 far 0 96 0 - 8.0-9.1 Violated in 20 structures by 0.18 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 * HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 91 2.2-3.0 3.0=64, 2226/3.0=23...(15) HG2 GLU 67 - HB3 GLN 64 poor 19 68 45 61 4.0-4.5 1361=25, 2454/3.0=15...(10) HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.7-7.4 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 7.5-7.9 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 7.7-8.7 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.4 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 - 5.3-6.2 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 5.7-6.0 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.8-7.3 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 7.7-8.5 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 7.9-8.6 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 4 out of 7 assignments used, quality = 0.96: * QG ARG 66 + QB GLU 67 OK 80 89 100 91 2.8-3.0 4.8/951=37, ~952=28...(12) QB ALA 63 + QB GLU 67 OK 49 71 100 69 4.2-4.4 2456/2.5=19, 953/951=18...(8) QB ALA 63 + HB2 GLU 60 OK 45 66 88 77 4.9-5.1 2225/3.0=51, 863/2250=30...(5) QB ALA 63 + HB3 GLN 64 OK 35 41 93 92 5.1-5.1 911/910=49, 2326/3.0=45...(9) QG ARG 66 - HB3 GLN 64 far 0 54 0 - 6.1-6.2 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.8-8.5 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 9.1-9.6 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 = 0.70: QD2 LEU 68 + HB3 GLN 64 OK 46 66 100 70 4.6-4.8 ~2497=31, 2.1/2464=26...(6) HG LEU 65 + HB3 GLN 64 OK 45 68 98 68 5.0-5.3 935/4.3=50, 2392/910=17...(4) QD2 LEU 68 - QB GLU 67 far 12 99 13 - 5.5-5.7 HG LEU 65 - QB GLU 67 far 0 100 0 - 7.2-7.5 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 8.6-11.0 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 9.4-9.6 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 9.6-10.3 Violated in 20 structures by 0.30 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 68 + QB GLU 67 OK 97 100 100 97 5.0-5.3 971/4.0=57, 2458/2.5=45...(10) * QD1 LEU 68 + HB3 GLN 64 OK 65 67 100 97 2.5-2.7 2497/3.0=54, 2.1/2463=40...(9) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.90: * QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 3.2-3.5 2233/1.8=75, 2229/3.0=58...(18) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.2-6.6 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.6-7.8 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.3-8.6 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.4-8.7 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 8.5-9.1 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 3 out of 10 assignments used, quality = 0.95: HA GLN 64 + QB GLU 67 OK 76 100 100 76 3.1-3.4 2453/2.5=33, 2454/2.5=27...(8) * HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-2.3 3.0=100 HA ALA 63 + QB GLU 67 OK 39 76 100 52 4.2-4.6 214/951=20, 2.1/2462=12...(8) HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.5-6.5 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.6-7.1 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 8.1-8.2 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.7-9.2 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.8-9.3 HA ARG 74 - QB GLU 67 far 0 99 0 - 9.0-9.3 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.9-3.6 268=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 4.0-4.3 951/2.5=89, 950/1.8=86...(12) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 8.2-8.5 Violated in 2 structures by 0.02 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.5-2.8 270=100, 1.7/268=84...(8) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.9-10.8 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 4.3-4.7 268/1.8=88, 1.7/2473=87...(7) Violated in 6 structures by 0.02 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 2.9-3.4 950=99, 951/2.5=87...(11) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 71 + HG2 GLU 67 OK 99 100 100 99 3.8-4.1 270/1.8=82, 1.7/2471=66...(7) Violated in 10 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.5-7.8 H GLU 67 - HA GLU 60 far 0 88 0 - 9.1-9.4 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 3.2-3.5 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 2.2-2.4 217/950=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 = 0.70: * H LEU 65 + HG2 GLU 67 OK 70 90 100 78 4.7-5.5 3.6/2454=60, 4.3/1361=27...(4) Violated in 2 structures by 0.03 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 2.1-2.2 951=100, 950/2.5=47...(13) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.6-5.6 QE PHE 47 - QB GLU 67 far 0 92 0 - 7.2-7.6 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.5-7.8 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 4.4-4.7 220=76, 2253/2.5=69...(7) H ARG 74 - HA GLU 67 far 0 71 0 - 7.6-7.9 Violated in 20 structures by 0.19 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.57: H GLN 71 + QB GLU 67 OK 57 78 100 73 5.4-5.6 2481/2.5=65, 6.9/279=11 H ARG 74 - QB GLU 67 far 0 83 0 - 8.8-9.0 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.7-9.9 Violated in 20 structures by 1.22 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.42 A): 3 out of 4 assignments used, quality = 0.99: HB2 PHE 50 + QD2 LEU 68 OK 88 96 100 92 4.1-4.6 2013/2.1=38, ~279=32...(11) QD ARG 46 + QD2 LEU 68 OK 76 99 100 76 3.9-4.8 2.9/2505=63...(4) * HB2 PHE 47 + QD2 LEU 68 OK 67 68 100 99 3.1-3.5 3.0/2487=39, 1.8/2508=39...(18) HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 99 2.4-2.9 2.6/279=79, 2013=63...(10) * HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 99 3.7-4.0 3.0/2486=61, 2.7/306=51...(12) QD ARG 46 - QD1 LEU 68 far 0 98 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 65 + QD1 LEU 68 OK 95 97 100 97 2.5-2.6 2378=94, 102/306=32...(5) HA LEU 89 - QD1 LEU 368 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 47 + QD1 LEU 68 OK 99 99 100 99 2.3-2.6 1975=86, 2487/2.1=53...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 2.5-3.0 1975/2.1=79, 3.0/2533=54...(13) 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 = 0.72: * HG2 GLN 71 + HA LEU 68 OK 72 99 100 73 5.1-5.8 271/2516=61, 2.5/193=31 HA ARG 44 - HA LEU 68 far 0 85 0 - 7.0-7.7 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.6-8.7 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.8-9.4 Violated in 20 structures by 0.86 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 2.1-2.3 3.2=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 6.2-6.3 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 2.5-2.6 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 3.0-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.2-10.5 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 - 8.8-8.9 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 9.3-10.1 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 2.6-2.7 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 7.6-7.7 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.2-8.4 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.89: * HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 4.8-5.1 3.0/2486=86, 2508/2.1=73...(12) HB2 CYS 49 - QD1 LEU 68 poor 15 60 40 64 5.8-7.3 4.5/2509=57, 2508/2.1=9 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 7.5-8.0 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 8.5-8.9 Violated in 3 structures by 0.01 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.95: * HG2 GLN 64 + QD1 LEU 68 OK 95 99 100 96 4.8-4.8 907/2513=50, 3.4/929=47...(7) HA ARG 44 - QD1 LEU 68 far 0 93 0 - 6.7-7.3 HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 7.9-8.5 Violated in 20 structures by 0.05 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.6-4.2 2009=100, 2.6/279=96...(8) HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.97: * HG3 GLN 64 + QD1 LEU 68 OK 89 90 100 98 4.4-4.4 1.8/2497=80, 3.4/929=48...(7) HB3 CYS 69 + QD1 LEU 68 OK 76 97 100 78 5.5-5.6 4.0/2515=64, 2542/306=37 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: * HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 2.1-2.2 3.2=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.5-2.6 3.2=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 6.1-6.2 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 8.8-9.3 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 9.3-9.4 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-2.3 3.2=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.3-7.9 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.79: * QB ALA 43 + QD2 LEU 68 OK 79 87 100 92 3.3-3.8 1633=56, 2.1/1582=44...(9) QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.0-6.9 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.1-8.8 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 7.0-7.2 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.9-8.4 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 8.0-8.5 Violated in 14 structures by 0.14 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.49: * QB ARG 46 + QD2 LEU 68 OK 49 71 100 69 2.0-2.5 1627/2504=27, 3.5/668=23...(7) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 6.1-6.3 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.33 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 3.1-3.2 3.2=100 QB GLN 71 + QD2 LEU 68 OK 47 68 100 68 4.3-4.8 3.4/278=31, 4.0/281=26...(5) HB3 GLN 64 + QD2 LEU 68 OK 24 68 100 35 4.6-4.8 ~2497=19, ~2499=10...(4) QG GLU 53 - QD2 LEU 68 far 0 93 0 - 8.6-9.1 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.8-11.2 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.36 A): 0 out of 3 assignments used, quality = 0.00: HA ARG 44 - QD2 LEU 68 poor 13 60 48 47 5.6-6.1 663/668=21, 1846/2533=16...(5) ! HG2 GLN 71 - QD2 LEU 68 far 0 100 0 - 5.9-6.5 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 7.1-7.2 Violated in 20 structures by 0.84 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 4.1-4.5 3.0/2487=66, 2.7/2530=65...(17) HB2 CYS 49 - QD2 LEU 68 poor 8 85 40 24 5.4-7.3 662/668=13, 2496/2.1=9 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.8-10.1 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 8.3-9.7 Violated in 1 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.81: * H PHE 50 + QD1 LEU 68 OK 81 83 100 98 4.0-4.5 778=69, 4.5/279=60...(6) QD PHE 92 - QD1 LEU 368 far 0 100 0 - 7.1-7.5 Violated in 5 structures by 0.01 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.1-2.9 279=100, 2.2/269=61...(11) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.94: QE PHE 50 + QD1 LEU 68 OK 82 83 100 99 3.1-4.0 2.2/279=84, 269=79...(9) * QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 2.7-2.9 306=51, 3.7/2486=50...(17) 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 4.3-4.8 3.0/2486=80, 131/306=47...(6) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 6.2-6.4 Violated in 2 structures by 0.01 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.95: * H GLN 64 + QD1 LEU 68 OK 95 97 100 98 4.7-4.8 907/2497=71, 80/279=50...(7) H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.2-7.4 H LEU 45 - QD1 LEU 68 far 0 99 0 - 7.7-8.1 H LEU 93 - QD1 LEU 368 far 0 92 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: * H LEU 68 + QD1 LEU 68 OK 93 93 100 100 3.4-3.5 971=93, 2534/2.1=81...(13) H LEU 89 - QD1 LEU 368 far 0 85 0 - 9.7-9.9 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 98 100 100 4.3-4.5 2535/2.1=71, 959/971=59...(9) H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.6-9.9 Violated in 20 structures by 0.34 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 3.8-4.1 278/196=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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.3-2.7 301=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 4.0-4.4 2.2/301=97, 2524/1.8=77...(11) H GLU 67 + HB2 LEU 68 OK 53 60 100 88 4.3-4.3 217/3.8=49, 956/3.2=45...(6) H TRP 72 - HB2 LEU 68 far 0 95 0 - 6.9-7.1 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 2.2-2.2 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 2.6-2.8 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 2.5-2.9 301/1.8=96, 306/3.2=78...(12) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.90: * QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 4.7-5.0 2.2/2523=84, ~301=77...(12) H TRP 72 - HB3 LEU 68 lone 4 99 100 4 6.0-6.3 1843/1152=4 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 3.5-3.5 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 3.0-3.2 4.6=95, 2522/1.8=79...(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 99 5.0-5.1 956/2.1=91, 217/2528=83...(6) * QE PHE 47 + HG LEU 68 OK 83 83 100 100 6.4-6.8 ~306=75, ~2530=66...(11) Violated in 0 structures by 0.00 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.83: * H LEU 68 + HG LEU 68 OK 83 83 100 100 2.9-3.1 2534/2.1=75, 971/2.1=66...(12) Violated in 0 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 2 assignments used, quality = 0.99: H CYS 69 + HG LEU 68 OK 96 97 100 99 4.7-4.8 2515/2.1=66, 2535/2.1=66...(8) H GLY 39 + QG PRO 38 OK 84 85 100 99 2.2-3.0 640/2.0=67, 3.6/3=62...(12) Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.9-4.2 306/2.1=90, 2.2/2531=75...(19) Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.82: QE PHE 47 + QD2 LEU 68 OK 82 100 83 100 5.8-6.0 2.2/2530=71, ~306=57...(19) H GLU 67 - QD2 LEU 68 far 0 76 0 - 6.0-6.1 H TRP 72 - QD2 LEU 68 far 0 85 0 - 6.0-6.3 Violated in 20 structures by 1.44 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.89: * H ARG 46 + QD2 LEU 68 OK 89 89 100 100 4.3-5.0 3.5/2505=87, 668=84...(11) Violated in 4 structures by 0.03 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 2.9-3.6 4.0/2505=78, 3.0/2487=74...(12) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.85: * H LEU 68 + QD2 LEU 68 OK 85 85 100 100 4.1-4.2 2.9/196=70, 2528/2.1=65...(15) Violated in 20 structures by 0.27 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.82: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 4.5-4.7 2515/2.1=60, 3.6/196=58...(10) H LEU 65 - QD2 LEU 68 far 0 83 0 - 6.2-6.3 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 9.5-10.5 Violated in 20 structures by 0.80 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 3.6-4.0 1.8/2553=71, 122/123=58...(6) * HB2 PHE 47 + HA CYS 69 OK 59 65 100 91 2.8-3.2 ~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 - 6.2-6.4 Violated in 20 structures by 1.77 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 4.3-4.5 311/3.0=67, 91/3.0=62...(13) * H TRP 72 + HA CYS 69 OK 94 95 100 100 3.3-3.4 247=94, 228/2553=48...(8) H GLU 67 - HA CYS 69 far 0 60 0 - 6.9-7.0 HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 7.2-7.4 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 86 99 100 88 3.8-4.0 315/247=61, 4.6/2553=42...(5) * 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 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: * H CYS 69 + HA CYS 69 OK 97 97 100 100 2.8-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.95: * HA ARG 66 + HB3 CYS 69 OK 95 99 100 96 4.1-4.5 2546/1.8=72...(6) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.6-7.0 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.5-8.7 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: * QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 3.0-3.2 2.2/311=88, 2547/1.8=81...(11) 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 = 0.99: H ARG 70 + HB3 CYS 69 OK 99 100 100 100 3.9-4.0 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 2.5-2.6 986=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 4 assignments used, quality = 0.96: * HA ARG 66 + HB2 CYS 69 OK 96 99 100 97 5.0-5.2 2541/1.8=86, 8158/4.0=36...(7) HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.8-8.2 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 8.3-9.0 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 9.9-10.1 Violated in 20 structures by 0.21 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 3.6-4.1 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): 1 out of 6 assignments used, quality = 0.89: * QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.9-3.0 311=83, 2.2/2542=65...(11) HH2 TRP 72 - HB3 CYS 69 poor 19 96 33 61 6.1-6.4 ~213=42, 2550/1.8=33 H GLU 67 - HB3 CYS 69 far 10 100 10 - 6.1-6.3 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 7.6-7.8 HH2 TRP 72 - HB3 CYS 369 far 0 96 0 - 9.5-10.0 HZ2 TRP 72 - HB3 CYS 369 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.96: * QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 3.3-3.7 311/1.8=83, 2.2/2547=69...(9) HH2 TRP 72 + HB2 CYS 69 OK 65 96 100 68 5.1-5.6 ~213=43, 200=35, 2549/1.8=14 HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 6.4-6.7 H GLU 67 - HB2 CYS 69 far 0 100 0 - 7.1-7.3 HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 9.0-9.5 HZ2 TRP 72 - HB2 CYS 369 far 0 81 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 99 100 100 99 3.9-4.0 4.6=86, 2544/1.8=72...(8) H LEU 73 + HB2 CYS 69 OK 47 63 100 74 3.8-4.0 4.0/2564=52, 2539/3.0=22...(6) Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + HB2 CYS 69 OK 100 100 100 100 3.6-3.6 984=96, 986/1.8=85...(6) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: * HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 2.4-2.6 2637=85, 228/247=70...(7) 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 4.9-5.1 8232/3.0=92, 2561/3.0=83...(9) ?HB3 LEU 73 - HA CYS 69 lone 4 99 80 5 6.7-7.0 2561/3.0=4 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HA CYS 369 far 0 68 0 - 7.1-7.2 Violated in 20 structures by 2.15 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 2 out of 5 assignments used, quality = 0.73: QD1 LEU 87 + HA CYS 369 OK 64 81 100 79 4.2-4.6 3094/123=36, 2560/3.0=35...(5) QD1 LEU 84 + HA CYS 369 OK 24 81 38 80 5.5-7.4 990/3.6=60, 2563/3.0=27...(5) QD1 LEU 65 - HA CYS 69 far 2 99 3 - 6.2-7.9 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 9.7-12.5 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 2.9-3.1 2561/1.8=75, 8232=71...(8) 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 = 0.90: QD1 LEU 87 + HB3 CYS 369 OK 85 100 100 85 2.7-3.0 1123/1116=55...(4) QD1 LEU 84 + HB3 CYS 369 OK 32 100 40 80 5.4-7.0 990/4.5=53, 2563/1.8=39...(4) QD1 LEU 65 - HB3 CYS 69 poor 18 97 28 66 4.7-6.2 2397/311=55, 304/2542=24 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 9.4-11.2 QD1 LEU 87 - HB3 CYS 69 far 0 100 0 - 9.5-9.9 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 9.8-10.8 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 3.6-3.8 8232/1.8=87, ~2562=48...(6) ?HB3 LEU 73 - HB2 CYS 69 lone 4 99 95 4 5.4-5.8 2554/3.0=3 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.67: QG1 VAL 88 + HB3 CYS 369 OK 67 68 100 98 5.1-5.2 2.1/2557=75, ~2561=52...(7) Violated in 20 structures by 0.84 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.58 A): 2 out of 8 assignments used, quality = 0.95: QD1 LEU 84 + HB2 CYS 369 OK 79 100 100 79 4.5-6.0 990/4.5=53, 3002=21...(5) QD1 LEU 87 + HB2 CYS 369 OK 78 100 100 78 2.4-2.7 2560/1.8=50, 2556/3.0=33...(5) QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 6.2-7.5 QD1 LEU 87 - HB2 CYS 69 far 0 100 0 - 8.7-9.1 QD1 LEU 84 - HB2 CYS 69 far 0 100 0 - 9.2-12.1 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.4-11.6 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HB2 CYS 69 lone 16 100 100 16 5.4-5.8 753/2551=8, 1933/3002=7 QG1 VAL 88 - HB2 CYS 369 far 0 68 0 - 6.1-6.2 Violated in 20 structures by 0.79 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 3.9-4.4 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 3 assignments used, quality = 1.00: * HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 9.6-10.0 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 3 assignments used, quality = 0.35: QD1 LEU 84 + HD3 ARG 370 OK 35 100 35 100 4.7-7.0 2570/1.8=82, 2574/3.0=81...(8) QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 9.5-9.7 Violated in 20 structures by 1.50 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.2 3.0=100 QB LEU 84 - HD3 ARG 370 far 0 97 0 - 6.9-7.5 QE MET 83 - HD3 ARG 70 far 0 63 0 - 8.4-8.8 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 8.6-10.2 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.0-3.2 3.3=100 QG PRO 75 - HD3 ARG 70 far 0 100 0 - 5.1-5.7 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.2-5.7 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 3 assignments used, quality = 0.35: QD1 LEU 84 + HD2 ARG 370 OK 35 100 35 100 5.0-7.4 2574/3.0=78, 2567/1.8=75...(7) QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 9.0-9.4 Violated in 20 structures by 2.03 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 8.0-8.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.6-9.9 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 3 assignments used, quality = 0.69: QD1 LEU 84 + HG3 ARG 370 OK 69 89 78 100 3.3-5.8 2574/1.8=83, 2573/2.5=64...(8) QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 8.3-8.5 Violated in 13 structures by 0.98 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 370 OK 100 100 100 100 2.9-5.2 2996/2.5=79, 2574/2.5=72...(12) QD1 LEU 87 - QB ARG 370 far 0 100 0 - 6.3-6.6 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.6-8.6 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 9.7-10.1 Violated in 13 structures by 0.70 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.70: QD1 LEU 84 + HG2 ARG 370 OK 70 77 93 99 2.9-5.2 2572/1.8=64...(9) QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 8.0-8.2 Violated in 13 structures by 0.89 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.77: * HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 7.2-8.2 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 9.1-9.4 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-2.0 3.3=100 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 6.1-6.8 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.8-2.9 3.0=100 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 6.9-7.3 QE MET 83 - HD2 ARG 70 far 0 63 0 - 9.5-10.0 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 4.1-4.1 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 6 assignments used, quality = 0.90: * HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 5.2-5.6 QE MET 83 - HG3 ARG 70 far 0 51 0 - 8.2-9.0 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 9.4-9.9 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 9.8-11.5 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 4 assignments used, quality = 0.96: * QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.1 2.5=100 QG PRO 75 + HG3 ARG 70 OK 68 90 85 89 4.1-5.1 2.2/2682=31, 2.2/2678=30...(12) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.8-6.2 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 6.4-7.4 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 8 assignments used, quality = 0.98: * HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.5-2.5 2.5=94, 1193/2.5=25...(13) QB LEU 84 - QB ARG 370 far 0 97 0 - 4.1-4.4 QE MET 83 - QB ARG 70 far 0 63 0 - 8.1-8.7 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 8.8-11.8 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.2-10.7 QD LYS 80 - QB ARG 370 far 0 100 0 - 9.5-10.1 QE MET 83 - QB ARG 370 far 0 63 0 - 9.7-10.0 Violated in 20 structures by 0.06 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.76: * QG2 THR 56 + HB2 GLU 53 OK 76 77 100 100 3.5-3.7 2081/1.8=77, 2078/2.5=70...(13) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.6-9.9 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 3 assignments used, quality = 1.00: * HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 3.0-3.2 3.3=100 HD3 PRO 75 + QB ARG 70 OK 77 97 80 99 4.7-5.5 2688/2.5=55, 1010=41...(15) QD ARG 74 - QB ARG 70 far 0 65 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.0 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 7.3-7.5 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.8-9.7 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.93: HD3 PRO 75 + HG2 ARG 70 OK 74 76 100 96 3.5-4.1 2688/1193=39...(14) * HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-2.2 3.0=100 QD ARG 74 - HG2 ARG 70 far 0 54 0 - 5.4-6.3 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 2.8-2.9 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.92: * HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.8-2.9 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 43 89 50 97 4.7-5.5 2678=37, 1.8/2682=35...(12) QD ARG 74 - HG3 ARG 70 far 0 65 0 - 6.6-7.8 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 2.8-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: * HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.3-3.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 100 100 100 100 3.9-4.4 2687/5.1=52...(13) HA GLN 71 + HD3 ARG 70 OK 87 89 100 99 3.4-3.8 2.9/273=72, ~274=48...(8) Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 67 + HD3 ARG 70 OK 99 100 100 99 5.5-5.6 2593/1.8=85, 2596/3.0=58...(5) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.6-8.1 Violated in 20 structures by 0.97 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + HD2 ARG 70 OK 99 100 100 99 5.2-5.7 2687/214=62, 2682/3.0=45...(12) HA GLN 71 + HD2 ARG 70 OK 77 81 100 96 3.3-3.8 2.9/274=48, ~273=47...(8) Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.95: * HA GLU 67 + HD2 ARG 70 OK 95 100 100 95 4.0-4.2 2591/1.8=70, 2596/3.0=51...(5) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.95: * HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 3.7-4.4 2682=65, 2687/4.1=56...(12) HA GLN 71 + HG3 ARG 70 OK 53 56 100 95 5.5-5.9 ~285=50, ~276=46...(8) Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.87: * HA GLU 67 + HG3 ARG 70 OK 87 89 100 98 3.8-4.2 2593/3.0=77, 2591/3.0=72...(4) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 70 + HD3 ARG 70 OK 100 100 100 100 5.5-5.5 989/3.3=92, 2599/1.8=84...(13) H LEU 73 - HD3 ARG 70 far 0 60 0 - 6.7-6.9 Violated in 20 structures by 0.50 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.42 A): 0 out of 0 assignments used, quality = 0.00: 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 4.4-4.7 989/3.3=87, 2.9/214=84...(13) H LEU 73 - HD2 ARG 70 far 0 76 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 - HD2 ARG 70 far 0 68 0 - 9.1-9.4 Violated in 20 structures by 3.71 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 0 100 0 - 6.8-7.1 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 9.8-10.1 Violated in 20 structures by 2.03 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 - HD3 ARG 70 far 0 100 0 - 8.3-8.4 Violated in 20 structures by 3.29 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: * H ARG 70 + HG3 ARG 70 OK 90 90 100 100 4.4-4.6 989/2.5=95, 2607/1.8=87...(12) H LEU 73 - HG3 ARG 70 far 0 49 0 - 6.9-7.1 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 5.5-5.6 3659/1.8=83, 2610/4.1=68...(9) Violated in 20 structures by 0.60 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 4.7-5.0 3659/3.0=71, 2606/1.8=69...(8) Violated in 0 structures by 0.00 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 5.5-5.6 314/214=81, 2605/1.8=80...(7) Violated in 20 structures by 0.27 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 4.3-4.4 989/2.5=89, 2.9/1193=72...(11) Violated in 20 structures by 0.11 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 3.8-3.9 2604/1.8=76, 314/1193=73...(9) Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + HA ARG 70 OK 100 100 100 100 2.8-2.8 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 2.9-3.2 314=100, 290/319=43...(14) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 6.0-6.5 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.4-2.5 2.5=100 * HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.4-2.4 3.0=100 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.4-9.8 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 - HG3 GLN 71 far 0 76 0 - 7.2-7.8 QB PRO 40 - QG GLN 82 far 0 75 0 - 7.3-8.2 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 8.6-9.2 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 1 assignment used, quality = 0.60: QG ARG 74 + HG2 GLN 71 OK 60 63 100 95 4.5-5.1 2616/1.8=86, 286/271=60 Violated in 20 structures by 0.34 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.54: QG ARG 74 + HG3 GLN 71 OK 54 63 100 85 4.7-5.2 2614/1.8=68, 286/272=47 QG ARG 74 - QG GLN 82 far 0 62 0 - 8.3-9.3 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.7-10.1 Violated in 20 structures by 0.77 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 0 80 0 - 7.6-8.8 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.1-9.2 QG1 VAL 77 - HG3 GLN 71 far 0 81 0 - 8.9-9.6 Violated in 20 structures by 2.91 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 77 - HG2 GLN 71 far 0 68 0 - 8.3-9.1 Violated in 20 structures by 3.66 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 - 6.5-7.5 Violated in 20 structures by 3.21 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 3.9-4.0 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 1 assignment used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 5.2-5.3 2341/2.5=88, 2626/1.8=83...(5) Violated in 20 structures by 0.62 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 3.2-3.3 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.9-7.9 H ALA 42 - HG2 GLN 71 far 0 100 0 - 9.2-10.2 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 3.4-3.6 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.4-3.4 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 3 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 99 4.3-4.5 2341/2.5=84, 2622/1.8=73...(5) HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.2-9.7 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 9.0-9.3 Violated in 1 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.98: * HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.1-2.1 3.5=100 H GLN 82 + QG GLN 82 OK 57 65 100 89 2.4-3.4 4.3=65, 2.9/305=37...(4) H GLU 85 - QG GLN 82 far 10 100 10 - 5.0-5.7 H ALA 43 - HG3 GLN 71 far 0 87 0 - 7.1-8.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 9.5-10.6 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 2.0-2.2 272=87, 271/1.8=76...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.2-6.5 H ARG 74 - QG GLN 82 far 0 65 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: * H GLN 71 + QB GLN 71 OK 98 98 100 100 2.5-2.5 3.4=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.7-9.9 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 4 assignments used, quality = 0.95: * H TRP 72 + HA GLN 71 OK 95 95 100 100 3.4-3.4 3.6=100 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 8.6-9.1 H GLU 67 - HA GLN 71 far 0 60 0 - 9.0-9.1 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.8-10.0 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 3.1-3.1 4.0=70, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.6-5.6 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.5-7.8 H GLU 67 - QB GLN 71 far 0 76 0 - 7.7-7.8 QE PHE 47 - QB GLN 71 far 0 100 0 - 8.0-8.2 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 2.6-3.4 1632/3.0=76, 223/3.9=62...(14) QG ARG 74 + HB3 TRP 72 OK 25 63 90 44 4.8-5.8 4.2/993=38, 237/2640=9 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.2-6.8 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 9.2-10.5 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 73 + HB3 TRP 72 OK 98 100 100 98 3.3-4.3 2636/1.8=80...(7) ?HB3 LEU 73 + HB3 TRP 72 OK 58 98 100 60 5.7-5.9 754/2641=42, 1003/993=29 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 8.0-9.4 QD1 LEU 89 - HB3 TRP 72 far 0 68 0 - 8.7-11.3 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 2.0-2.3 1632/3.0=86, 223/3.9=77...(11) QG ARG 48 - HB2 TRP 72 poor 7 100 25 26 6.1-6.8 125/122=13, 1988/7.3=8 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.9-9.2 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 8.3-8.7 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 4 assignments used, quality = 0.97: HG LEU 73 + HB2 TRP 72 OK 97 100 100 97 4.7-5.4 1936/2646=70...(8) QD1 LEU 45 - HB2 TRP 72 far 2 63 3 - 6.8-8.3 QD1 LEU 89 - HB2 TRP 72 far 0 73 0 - 8.1-10.7 Violated in 1 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 2.4-2.6 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 3.6-4.0 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...(14) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.5-5.9 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 = 0.98: * H LEU 73 + HB3 TRP 72 OK 98 99 100 100 2.3-2.5 750=83, 2646/1.8=74...(9) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.2-9.5 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 4.7-4.7 993=94, 2647/1.8=82...(7) H GLN 71 + HB3 TRP 72 OK 53 60 100 88 4.5-4.6 4.5/228=75, ~2925=39...(5) Violated in 0 structures by 0.00 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.59: * H ARG 44 + HB3 TRP 72 OK 59 63 100 95 3.9-4.9 3.7/2633=65, 647/3.9=45...(11) H ARG 48 - HB3 TRP 72 far 3 63 5 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: * HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.1-3.2 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 3.1-3.3 229=99, 228/1.8=88...(9) HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.3-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.3-6.9 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 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 3.7-3.8 4.6=84, 2641/1.8=80...(8) H CYS 49 - HB2 TRP 72 far 0 63 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.97: * H ARG 74 + HB2 TRP 72 OK 97 98 100 99 5.7-5.8 993/1.8=86, 291/229=75...(4) H ARG 48 - HB2 TRP 72 far 3 60 5 - 6.7-7.2 Violated in 20 structures by 0.52 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 4 out of 9 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 97 100 100 97 5.6-5.9 2937/1783=76...(13) HB2 LEU 86 + HA LEU 73 OK 97 99 100 98 4.1-4.5 3.2/3061=80...(10) HG2 ARG 78 + HA LEU 73 OK 32 100 100 32 4.9-5.8 3055/3061=23...(4) HB3 ARG 74 + HA LEU 73 OK 32 71 100 45 5.8-6.1 996/3.5=35, ~2669=12, 1.8/2663=3 QB LEU 84 - HA LEU 373 far 0 89 0 - 6.4-7.4 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 7.1-7.3 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.7-10.8 QB LEU 84 - HA LEU 73 far 0 89 0 - 8.9-9.2 QE MET 83 - HA LEU 373 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: *?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-2.5 1899=96, 753/3.0=91...(10) QD2 LEU 87 + HA LEU 373 OK 54 65 100 82 5.0-5.3 3134/1783=44...(4) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 86 + HA LEU 73 OK 91 92 100 99 1.8-1.9 3061=92, 3068/1783=64...(15) ?HB3 LEU 73 - HA LEU 73 lone 6 91 100 7 2.4-2.5 1932/1783=4, 343/2648=2 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-2.7 3.0=100 HD2 PRO 112 - HB3 GLU 41 far 0 92 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.8-5.9 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 74 + QD ARG 74 OK 99 99 100 100 3.6-4.2 4.3=93, 1265/2.1=92...(5) Violated in 2 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-2.6 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.2-11.5 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 3 assignments used, quality = 0.47: * HA ARG 70 + QG ARG 74 OK 47 57 100 83 4.2-4.6 3.5/286=56, 2610/4.2=31...(4) HA MET 83 - QG ARG 74 far 0 90 0 - 7.7-8.7 HD2 PRO 109 - HG LEU 45 far 0 50 0 - 8.3-10.2 Violated in 13 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 2.0-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 4.6-4.7 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 7.0-9.1 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 0 57 0 - 7.5-9.0 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 8.5-10.0 Violated in 20 structures by 2.77 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - QD ARG 74 far 0 100 0 - 7.5-10.2 Violated in 20 structures by 4.35 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.0-6.7 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 7 assignments used, quality = 1.00: * HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.3-2.5 2.5=100 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.7-6.6 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 5.4-8.5 HG LEU 84 - QG ARG 374 far 0 89 0 - 6.4-7.9 QE MET 83 - QG ARG 74 far 0 63 0 - 6.6-6.8 HG LEU 86 - QG ARG 74 far 0 100 0 - 7.8-9.0 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.2-2.4 2.5=100 QB ARG 46 - HG LEU 45 far 3 60 5 - 4.0-6.8 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.1-10.0 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 9.3-10.8 HB2 LEU 93 - HG LEU 45 far 0 57 0 - 9.8-12.5 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 2.0-2.5 3.3=100 HD3 PRO 75 + HB3 ARG 74 OK 58 73 100 79 5.0-5.0 4.8=46, 2704/4.1=28...(5) HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 6.1-7.0 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 6.2-7.0 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 7.9-11.5 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 2.3-2.7 3.3=100 HD3 PRO 75 + HB2 ARG 74 OK 48 60 100 80 4.9-5.0 4.8=52, 2662/1.8=29...(4) HA LEU 73 - HB2 ARG 74 lone 7 63 100 12 4.4-4.7 ~2669=8, 2648/1.8=4 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.7-7.6 HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 6.9-7.8 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 8.8-10.1 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-2.4 2.5=100 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.5-7.3 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 7.3-8.5 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 8.7-10.3 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.3-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 5.4-8.5 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.5-6.8 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-8.0 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 8.5-11.3 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 - 8.9-10.3 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 9.8-11.9 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 11 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 - 4.5-7.3 QE MET 83 - HB2 ARG 74 far 0 63 0 - 5.8-6.2 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.4-6.9 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 6.9-7.1 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 7.5-7.9 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 7.5-9.0 QE MET 83 - HB3 GLU 381 far 0 48 0 - 7.6-8.4 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 9.2-9.4 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 9.8-11.9 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.85: H ARG 78 + QD ARG 74 OK 72 87 100 83 4.8-5.4 2673/2.1=64, 2672/3.3=31...(4) H LEU 73 + QD ARG 74 OK 48 89 95 57 5.4-6.6 289/5.2=53, ~2648=5, ~2663=2 Violated in 0 structures by 0.00 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 - HA ARG 374 far 0 98 0 - 8.3-9.1 Violated in 20 structures by 4.88 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.73: * H TRP 72 + HA ARG 74 OK 73 93 100 79 5.1-5.3 291/3.0=70, 237/1265=28 Violated in 20 structures by 0.46 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.80: H ARG 78 + HB3 ARG 74 OK 80 97 100 82 3.4-4.0 2673/2.5=53, 296/1012=27...(7) H ARG 108 - HB3 GLU 41 far 0 72 0 - 8.6-10.1 Violated in 7 structures by 0.04 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.88: H ARG 78 + QG ARG 74 OK 88 100 100 88 5.3-5.6 2672/2.5=71, 301/4.4=37...(4) H CYS 49 - HG LEU 45 far 3 60 5 - 4.9-7.8 H LEU 84 - QG ARG 374 far 0 83 0 - 9.4-9.9 H ARG 108 - HG LEU 45 far 0 54 0 - 9.5-10.9 Violated in 20 structures by 1.25 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): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 78 83 100 95 3.9-4.4 2567/3006=28...(14) QD ARG 74 - HD2 PRO 75 far 0 97 0 - 5.3-6.0 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 3 assignments used, quality = 0.92: HB3 ARG 78 + HA PRO 75 OK 89 96 100 93 3.8-4.3 1645/1643=76...(3) ?HB3 LEU 73 + HA PRO 75 OK 28 57 100 49 4.6-4.7 2682/3.6=28, 2678/3.6=28 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 84 + HD3 PRO 375 OK 96 100 100 96 3.0-4.1 2.1/8315=83, ~3006=46...(5) HB3 ARG 74 + HD3 PRO 75 OK 63 76 100 82 5.0-5.0 4.8=46, 4.1/2704=38...(5) HG LEU 87 - HD3 PRO 375 far 0 96 0 - 8.0-8.5 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.3-8.6 Violated in 7 structures by 0.06 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 100 100 100 100 4.7-5.5 2572/8315=67...(13) ?HB3 LEU 73 + HD3 PRO 75 OK 54 58 100 93 3.2-3.5 997/2704=82, 2682/1.8=33...(4) HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.98: HB2 LEU 73 + HD3 PRO 75 OK 94 95 100 100 2.5-2.8 1.8/2681=73, ~3264=69...(11) ?HB3 LEU 73 + HD3 PRO 75 OK 67 91 100 74 3.2-3.5 998/2704=38, 752/2703=35...(4) 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 4 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 375 OK 98 98 100 100 1.9-2.9 8315=98, 3006/1.8=82...(13) ?HB3 LEU 73 + HD3 PRO 75 OK 81 96 100 85 3.2-3.5 2683/1.8=43, 2697/2.9=37...(6) QD1 LEU 87 - HD3 PRO 375 far 0 98 0 - 7.0-7.3 QD1 LEU 84 - HD3 PRO 75 far 0 98 0 - 7.9-10.6 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 1 assignment used, quality = 0.93: ?HB3 LEU 73 + HD3 PRO 75 OK 93 100 100 93 3.2-3.5 999/2704=62...(7) 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 3.7-4.4 2572/3006=59, 2594=51...(13) ?HB3 LEU 73 + HD2 PRO 75 OK 54 58 100 92 4.9-5.1 997/2706=82, 2678/1.8=33...(4) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.2-7.4 Violated in 0 structures by 0.00 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: QD1 LEU 84 + HD2 PRO 375 OK 93 93 100 100 2.4-4.0 3006=93, 8315/1.8=90...(11) ?HB3 LEU 73 + HD2 PRO 75 OK 84 96 100 88 4.9-5.1 2680/1.8=44, 2697/2.9=38...(6) QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 8.1-8.5 QD1 LEU 84 - HD2 PRO 75 far 0 93 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 84 + HD2 PRO 375 OK 94 100 98 96 4.0-5.3 2.1/3006=74, ~8315=55...(5) * HB3 ARG 74 + HD2 PRO 75 OK 68 76 100 89 4.2-4.5 4.8=50, 4.1/2706=41...(6) HG LEU 87 - HD2 PRO 375 far 0 96 0 - 9.5-10.1 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 9.7-10.0 Violated in 18 structures by 0.20 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 6 assignments used, quality = 1.00: * QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 87 89 100 98 4.4-5.0 2.5/2687=50...(15) QB GLU 76 + HD2 PRO 75 OK 85 100 100 85 4.2-4.4 3.4/310=38, 1731/1735=27...(8) HB2 GLU 81 - HD2 PRO 375 far 0 87 0 - 7.2-8.2 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.3-8.8 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: * QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 8.6-8.9 QB GLU 85 - HD2 PRO 375 far 0 57 0 - 9.4-10.2 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 9.4-11.0 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.5-10.7 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 = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 3.5-3.8 2688/1.8=77...(13) Violated in 0 structures by 0.00 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 3.2-3.8 2996/8315=74...(13) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 6.3-6.9 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 9.8-11.4 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 0 100 0 - 6.0-7.0 HB2 LYS 80 - HA PRO 75 far 0 100 0 - 7.6-8.4 Violated in 20 structures by 2.75 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 74 - HA PRO 75 far 10 99 10 - 5.0-5.4 HG LEU 84 - HA PRO 375 far 0 95 0 - 5.8-6.8 HG LEU 86 - HA PRO 75 far 0 100 0 - 7.6-7.9 HG LEU 84 - HA PRO 75 far 0 95 0 - 8.5-11.1 Violated in 20 structures by 1.35 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 77 + HA PRO 75 OK 83 95 100 88 4.5-4.8 1738/2714=47...(5) ?HB3 LEU 73 - HA PRO 75 lone 15 100 100 15 4.6-4.7 2681/3.6=15 QG1 VAL 77 - HA PRO 75 far 0 100 0 - 6.0-6.4 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 7.1-7.7 Violated in 20 structures by 0.68 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HA PRO 375 OK 98 98 100 100 3.9-5.1 3007=97, 1636/1643=81...(6) ?HB3 LEU 73 + HA PRO 75 OK 80 96 100 84 4.6-4.7 2697/2.2=43, 2683/3.6=40...(4) QD1 LEU 84 - HA PRO 75 far 0 98 0 - 7.1-9.3 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.42: HB2 LYS 80 + QB PRO 375 OK 42 100 100 42 3.3-4.4 289/2879=19...(5) HB2 LYS 80 - QB PRO 75 far 0 100 0 - 7.0-8.0 QB ARG 66 - QB PRO 75 far 0 99 0 - 8.2-8.9 Violated in 20 structures by 0.60 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QB PRO 375 OK 98 98 100 100 2.0-3.6 8315/2.9=76, 3007/2.2=71...(8) ?HB3 LEU 73 + QB PRO 75 OK 77 96 100 81 4.1-4.3 2683/2.9=39, 2680/2.9=39...(4) QD1 LEU 84 - QB PRO 75 far 0 98 0 - 6.1-8.2 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 7.6-8.0 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 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 - 8.2-9.7 HA GLN 107 - HG LEU 93 far 0 73 0 - 9.9-11.2 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 9 assignments used, quality = 1.00: * HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 + HG LEU 93 OK 26 73 68 53 3.6-6.0 3742/1684=17...(6) HA GLN 105 - HG LEU 93 poor 19 58 33 - 4.9-6.9 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.9-7.3 HB3 SER 79 - QG PRO 375 far 0 100 0 - 6.8-8.4 HA GLN 71 - QG PRO 75 far 0 76 0 - 7.1-7.7 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.6-10.3 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.5-11.2 HB3 SER 79 - QG PRO 75 far 0 100 0 - 9.8-10.2 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 4 assignments used, quality = 0.97: * HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 - QB PRO 75 far 0 71 0 - 6.9-7.4 QD ARG 74 - QB PRO 75 far 0 99 0 - 7.0-7.4 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 8.4-9.9 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 80 83 100 96 5.1-5.7 2675/2.2=38, 3.0/2580=33...(13) QD ARG 74 - QG PRO 75 far 0 97 0 - 6.4-7.1 HD2 ARG 44 - HG LEU 93 far 0 97 0 - 8.3-10.6 HD3 PRO 75 - QG PRO 375 far 0 99 0 - 9.8-11.5 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 4.5-4.7 2707/1.8=86, 290/2704=76...(6) Violated in 0 structures by 0.00 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + HD3 PRO 75 OK 100 100 100 100 2.8-3.0 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 3.9-4.0 310/1.8=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 3.3-3.4 2704/1.8=76, 313=67...(14) Violated in 0 structures by 0.00 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.98: H LEU 73 + HD2 PRO 75 OK 98 100 100 98 5.5-5.7 2703/1.8=73, 290/2706=70...(5) Violated in 20 structures by 0.85 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 3.2-3.3 1647/1643=60, 296/3.6=46...(5) H LEU 84 - HA PRO 375 far 0 100 0 - 7.3-7.8 H LEU 84 - HA PRO 75 far 0 100 0 - 7.5-8.0 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 1 assignment used, quality = 0.97: * H GLU 76 + HA PRO 75 OK 97 97 100 100 3.4-3.4 3.6=100 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 2.6-4.4 3294/2.1=61, 3300/2.1=58...(15) Violated in 7 structures by 0.22 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG PRO 75 OK 100 100 100 100 2.9-3.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 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 3.0-3.0 3.2=71, 3.2/424=31...(20) QD1 LEU 122 + HG13 ILE 100 OK 53 87 98 63 3.1-4.2 4013/1.8=22, 3.2/3473=15...(12) QD2 LEU 122 - HG13 ILE 100 far 4 85 5 - 3.9-5.0 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.9-6.3 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.5-9.7 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 21 99 28 76 3.8-4.9 3473/2.1=21...(14) 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: QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 9.5-11.8 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 9.8-10.0 Violated in 20 structures by 6.36 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.80: QB GLU 99 + QD1 ILE 100 OK 80 85 100 94 3.2-4.1 3474/2.1=47, 4.0/3488=30...(12) HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 4.8-8.9 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.6-5.8 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.1-9.9 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 6.7-7.1 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 7.2-7.3 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.8-8.8 Violated in 18 structures by 0.54 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 1.9-2.2 2.3/2728=63, 2.3/2731=57...(28) HB VAL 119 + QD1 ILE 100 OK 39 73 68 78 4.2-6.5 3.0/2730=36, ~3953=32...(8) QG GLU 125 - QD1 ILE 100 far 5 97 5 - 4.3-9.4 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.5-11.7 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 9.2-10.3 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 3.6-3.9 3.0/2728=82, 3.0/2731=78...(25) 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 3.1-3.3 1.8/2731=64, 2.3/2726=45...(26) QD ARG 103 - QD1 ILE 100 far 2 99 3 - 4.5-7.6 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.2-8.7 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 1.9-4.5 2.6/4039=72, 4026=66...(12) Violated in 16 structures by 0.43 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.86: * HA VAL 119 + QD1 ILE 100 OK 86 92 100 94 4.7-5.3 ~3953=42, 3948/3472=40...(9) Violated in 20 structures by 0.58 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.4-2.6 1.8/2728=80, 3375/2.1=51...(27) QA GLY 128 - QD1 ILE 100 far 0 78 0 - 5.5-12.2 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 5.8-6.6 HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 6.4-7.1 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.5-6.6 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 6.7-9.8 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 8.4-8.8 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 3.6-3.7 4.1=61, 424/2.1=60...(18) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 9.8-10.1 Violated in 20 structures by 0.13 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 2.1-2.3 424=93, 2732/2.1=76...(19) Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.0-2.4 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 2.5-2.7 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 2.8-3.8 1011=99, 1005/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.98: * HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 3.7-3.9 1.8/2744=69, 2747=63...(8) Violated in 20 structures by 0.39 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.6-3.8 2748=88, 1.8/2743=75...(9) HG2 GLU 81 - HA GLU 376 far 0 73 0 - 9.3-10.8 Violated in 20 structures by 0.22 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 2.3-2.5 2.5=100 HG2 GLU 81 - QB GLU 376 far 0 73 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.7-3.9 2743=100, 2744/1.8=86...(8) HA ARG 103 - QG GLU 125 far 0 71 0 - 8.0-16.1 HA LEU 118 - QG GLU 125 far 0 81 0 - 8.7-14.7 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 3.6-3.8 2744=99, 2743/1.8=79...(9) HA GLU 67 - HG2 GLU 76 far 0 92 0 - 9.5-10.8 Violated in 17 structures by 0.08 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 3 out of 10 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 99 100 100 99 2.3-3.7 8159=64, 1731/2.5=61...(10) QG1 VAL 77 + HG3 GLU 76 OK 91 93 100 97 1.9-2.4 2.1/8159=51, 2779/1.8=45...(8) QD2 LEU 122 + QG GLU 125 OK 25 60 55 75 3.4-10.1 3052=72, 3512/2.5=5...(4) QD1 ILE 100 - QG GLU 125 far 8 78 10 - 4.3-9.4 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.7-10.1 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 5.9-10.0 QQG VAL 104 - QG GLU 125 far 0 68 0 - 8.3-12.4 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 9.6-14.6 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 99 100 100 99 2.2-3.8 8159/1.8=61, 1731/2.5=60...(10) QG1 VAL 77 + HG2 GLU 76 OK 90 93 100 96 2.6-3.9 2779=45, ~8159=38...(9) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.4-3.4 1015/1.8=90, 3.5/2743=79...(6) H ARG 123 - QG GLU 125 far 6 62 10 - 5.7-8.7 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: * H VAL 77 + QB GLU 76 OK 97 97 100 100 3.6-3.6 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 3.4-3.5 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 3.8-3.9 1024=100, 1738/2.1=70...(7) Violated in 14 structures by 0.03 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 2.8-3.1 3.9=91, 1737/2.1=84...(13) H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.5-7.0 H ALA 61 - QG1 VAL 388 far 0 100 0 - 7.4-7.6 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 3 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.9-4.1 1738/2.1=82, 4.3=75...(10) H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.5-7.7 H CYS 49 - QG1 VAL 388 far 0 88 0 - 8.7-9.3 Violated in 13 structures by 0.05 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.3-5.6 1035/1729=89...(7) Violated in 6 structures by 0.03 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 3.3-3.4 945=96, 944/2.1=73...(18) Violated in 0 structures by 0.00 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 3.1-3.4 413/1159=72, 1165/2.1=69...(13) 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 4.1-4.6 1741/2.1=87, 294/3.9=78...(9) Violated in 0 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: * H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: * H ARG 78 + HA VAL 77 OK 87 87 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: * H VAL 77 + HB VAL 77 OK 97 97 100 100 3.7-3.8 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 3 assignments used, quality = 0.89: HG2 ARG 78 + HB VAL 77 OK 80 90 100 88 4.1-5.0 2829/1024=34...(9) HB3 ARG 74 + HB VAL 77 OK 45 95 95 50 4.7-5.2 2672/1024=41, ~8198=11 QE MET 83 - HB VAL 77 far 0 97 0 - 6.7-7.2 Violated in 20 structures by 0.52 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HB3 ARG 78 - HB VAL 77 far 0 100 0 - 6.3-6.7 Violated in 20 structures by 2.26 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 5 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 - 5.2-5.9 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.7-9.7 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 9.4-9.7 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 9.7-10.2 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 6 assignments used, quality = 0.91: HG2 GLU 76 + QG1 VAL 77 OK 78 85 100 92 2.6-3.9 ~8159=28, 2.5/3146=27...(10) HG2 GLU 85 + QG1 VAL 88 OK 58 77 98 77 3.4-4.1 1.8/3030=41, 3031=27...(5) HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 7.4-8.0 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 7.5-8.0 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 8.9-9.6 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 9.2-10.8 Violated in 7 structures by 0.03 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 3.8-4.5 2946/1.8=91, ~1645=70...(8) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 9.5-10.1 HB2 CYS 69 - HB2 ARG 78 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.97: * HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.0-2.5 4.0=100 QB PRO 40 - HB3 ARG 78 lone 3 68 45 10 6.5-7.2 2818/3.0=5, 2793/3.0=4 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.7-9.9 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 ?HB3 LEU 73 - HB3 ARG 78 poor 13 34 38 - 5.3-5.7 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): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.4-3.4 4.0=100 HE2 LYS 80 + HB3 ARG 78 OK 34 78 90 48 6.2-7.3 1067/1077=26, 278/1.8=14...(4) HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 9.2-10.0 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 2.5-2.6 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 = 1.00: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.8-4.0 1730/1.8=96, 1729/3.0=75...(10) QD2 LEU 86 + HG3 ARG 78 OK 96 99 100 96 3.6-5.4 ~3060=40, ~2809=35...(12) QG1 VAL 77 + HG3 ARG 78 OK 49 99 50 99 5.4-6.7 ~1730=69, 2.1/2792=49...(10) ?HB3 LEU 73 - HG3 ARG 78 lone 2 100 100 1 4.7-5.4 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 3.4-3.7 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 0 71 0 - 6.7-7.6 Violated in 20 structures by 2.26 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 2.2-2.9 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 1 assignment used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.5-6.7 Violated in 20 structures by 2.15 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 4 out of 10 assignments used, quality = 0.99: * 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 87 97 95 95 4.5-5.0 1645/3.0=59, 1642/3.0=42...(13) HG LEU 86 + HG3 ARG 78 OK 30 81 45 84 4.4-6.0 ~3060=23, ~2809=20...(11) HB3 ARG 74 + HG3 ARG 78 OK 27 95 80 36 3.1-5.1 2672/2831=27...(4) HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 5.7-7.3 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 8.9-9.8 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 9.2-10.5 HB3 GLU 41 - HG3 ARG 78 far 0 97 0 - 9.4-12.4 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.6-11.0 QE MET 83 - HG3 ARG 378 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 5.1-6.4 ~1730=91, 1024/2831=69...(11) HG3 GLU 41 - HG3 ARG 78 far 0 99 0 - 8.5-12.5 Violated in 17 structures by 0.57 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.97: * HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.6-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 lone 5 68 100 7 4.3-5.2 2818/1.8=5, 2781/3.0=2 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 8.1-9.2 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 2 assignments used, quality = 0.99: * HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 3 out of 10 assignments used, quality = 1.00: QE MET 83 + HD3 ARG 78 OK 94 97 100 97 4.3-5.1 1642/1.8=70...(10) * HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 HG LEU 86 + HD3 ARG 78 OK 77 81 100 96 3.3-5.2 2.1/2801=52, ~3060=44...(11) HB2 LEU 86 - HD3 ARG 78 poor 17 83 20 - 5.0-7.3 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.0-7.0 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 7.9-9.3 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.7-10.9 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 9.2-11.5 QE MET 83 - HD3 ARG 378 far 0 97 0 - 9.4-10.7 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 9.8-12.0 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 3 assignments used, quality = 1.00: * HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.9-3.7 4.0=94, 2807/1.8=80...(9) ?HB3 LEU 73 - HD3 ARG 78 far 5 34 15 - 5.0-7.4 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.6-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 78 far 10 66 15 - 5.0-7.4 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.4-10.0 HB3 LYS 80 - HD3 ARG 378 far 0 85 0 - 9.7-11.7 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.0-2.5 4.0=98, 1.8/2798=77...(10) ?HB3 LEU 73 - HD3 ARG 78 poor 12 58 20 - 5.0-7.4 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 2 assignments used, quality = 0.97: QD1 LEU 86 + HD3 ARG 78 OK 97 98 100 99 1.9-4.1 3060/1.8=86...(12) ?HB3 LEU 73 - HD3 ARG 78 poor 7 91 23 36 5.0-7.4 2974/2812=33, 2809/1.8=3 Violated in 0 structures by 0.00 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + HD3 ARG 78 OK 99 99 100 100 3.2-4.6 2.1/2801=78, ~3060=68...(12) QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 4.0-5.2 1730/3.0=91, 1729/4.0=72...(10) ?HB3 LEU 73 - HD3 ARG 78 lone 1 100 35 3 5.0-7.4 QG1 VAL 77 - HD3 ARG 78 far 0 99 0 - 6.5-7.7 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 = 0.99: HG3 MET 83 + HD2 ARG 78 OK 98 99 100 98 3.8-6.1 3.4/1642=73, 2953/4.0=60...(8) QB GLU 67 + HD3 ARG 66 OK 47 48 100 98 3.3-5.2 ~949=49, ~2436=42...(10) QB GLU 67 + HD2 ARG 66 OK 45 46 100 97 2.3-5.4 ~2434=42, ~952=40...(12) QB GLU 85 - HD2 ARG 78 far 14 81 18 - 5.8-7.4 QB GLU 85 - HD2 ARG 366 poor 10 48 20 - 5.0-8.4 QB GLU 85 - HD3 ARG 366 far 2 50 5 - 5.7-7.3 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 6.8-8.8 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 7.1-8.4 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.5-9.4 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 8.2-9.1 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.3-10.6 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.7-11.4 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 8.7-11.8 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 3 out of 14 assignments used, quality = 0.98: * HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.6-3.0 3.0=100 HG LEU 86 + HD2 ARG 78 OK 72 81 100 89 3.1-4.6 2.1/2809=45, ~2801=32...(11) QE MET 83 + HD2 ARG 78 OK 21 97 23 98 4.5-6.0 1642=68, 1645/4.0=48...(12) HB3 ARG 74 - HD2 ARG 78 far 9 95 10 - 4.9-6.9 HB2 LEU 86 - HD2 ARG 78 far 8 83 10 - 4.8-6.6 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 5.1-7.2 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 5.7-7.0 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 7.9-9.8 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 8.6-10.9 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 8.6-11.3 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.6-10.5 QE MET 83 - HD2 ARG 378 far 0 97 0 - 9.5-11.4 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 9.7-10.9 HG LEU 87 - HD2 ARG 366 far 0 43 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 8.5-10.1 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.7-11.4 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 3.1-4.2 4.0=82, 2816/3.0=72...(9) ?HB3 LEU 73 - HD2 ARG 78 poor 14 34 40 - 4.4-6.9 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.1-10.9 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 9.7-10.8 Violated in 10 structures by 0.16 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 86 + HD2 ARG 78 OK 98 99 100 98 2.7-3.5 2.1/2809=71, ~2801=50...(11) QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 4.1-5.1 1730/3.0=86, 1729/4.0=64...(10) QG1 VAL 88 - HD3 ARG 366 poor 13 65 20 - 5.1-6.6 QG1 VAL 88 - HD2 ARG 366 poor 12 62 20 - 5.7-7.0 ?HB3 LEU 73 - HD2 ARG 78 lone 1 100 45 2 4.4-6.9 QG1 VAL 77 - HD2 ARG 78 far 0 99 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + HD2 ARG 78 OK 97 98 100 99 1.9-3.4 2801/1.8=75, 3060=67...(12) ?HB3 LEU 73 - HD2 ARG 78 lone 3 91 45 7 4.4-6.9 2801/1.8=7 Violated in 0 structures by 0.00 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 = 0.80: HA MET 83 + HD3 ARG 78 OK 80 89 100 90 3.8-6.2 3062/2801=68, ~1067=33...(7) HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 7.6-8.4 Violated in 10 structures by 0.29 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 9.8-11.5 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 = 0.96: * HB2 ARG 78 + HG2 ARG 78 OK 96 100 100 96 2.4-2.9 3.0=83, 2807/3.0=31...(8) Violated in 9 structures by 0.03 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 3 out of 5 assignments used, quality = 1.00: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.2-3.1 1730=83, 1729/3.0=68...(11) QD2 LEU 86 + HG2 ARG 78 OK 94 99 100 94 4.9-5.4 ~3060=35, ~2809=30...(13) QG1 VAL 77 + HG2 ARG 78 OK 83 99 85 99 4.8-5.7 2.1/1730=78, 2.1/2775=45...(10) QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 9.0-9.8 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 4 assignments used, quality = 0.99: * HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.4-3.0 3.0=100 QB TYR 52 + HB3 GLU 53 OK 46 54 100 85 5.4-5.6 ~2084=46, ~2088=45...(5) QB PRO 40 - HG2 ARG 78 lone 10 68 100 14 4.8-5.8 3059/3055=8, 2793/1.8=4 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.6-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 8.2-9.3 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 lone 1 58 100 2 4.7-5.0 2946/2780=2 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 7.2-8.6 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.7-3.3 1645=100, 1647/1026=52...(16) * HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.7-3.0 3.0=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 5.7-6.5 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 6.1-6.5 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.9-8.6 QE MET 83 - HB3 ARG 378 far 0 100 0 - 8.3-9.1 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 9.4-9.9 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 = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 4.3-5.0 3.4/1645=97, 2780/1.8=84...(10) HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 78 + HB3 ARG 78 OK 100 100 100 100 3.5-3.6 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.3-6.8 H LEU 84 - HB3 ARG 378 far 0 87 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: * H SER 79 + HB3 ARG 78 OK 96 96 100 100 2.3-2.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.4 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 7.3-7.7 H LEU 84 - HB2 ARG 378 far 0 87 0 - 9.2-9.7 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 3.7-4.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.7-3.4 1026/3.0=79, 4.1/2816=71...(13) H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: * H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.9-4.8 1035/3.0=75, 328/3.8=68...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 9.9-10.3 Violated in 9 structures by 0.09 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: * H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.9-3.9 1026/3.0=80, 2829/1.8=80...(14) H LEU 84 - HG3 ARG 78 far 0 98 0 - 7.6-8.9 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 93 100 100 4.2-5.5 1019/3.0=85, 295/2831=77...(7) Violated in 0 structures by 0.00 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 4.5-5.1 1035/3.0=89, 2830/1.8=87...(9) Violated in 4 structures by 0.02 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 - 10.0-10.7 Violated in 20 structures by 5.08 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 4.9-5.3 1020=95, 1021/1.8=90...(12) H LEU 84 - HD2 ARG 78 far 15 98 15 - 6.5-8.6 H LEU 84 - HD3 ARG 366 far 0 67 0 - 8.2-10.2 H LEU 84 - HD2 ARG 366 far 0 64 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 1 out of 10 assignments used, quality = 0.60: H GLN 82 + HD2 ARG 78 OK 60 99 63 96 5.6-7.3 322/1029=71...(4) H GLU 85 - HD2 ARG 78 far 9 90 10 - 6.6-8.4 HE21 GLN 71 - HD2 ARG 66 lone 3 66 55 8 6.7-10.6 279/2803=7 H GLU 85 - HD2 ARG 366 far 3 56 5 - 6.7-9.2 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 7.1-10.7 H GLU 85 - HD3 ARG 366 far 0 58 0 - 7.1-8.2 H GLN 82 - HD2 ARG 366 far 0 66 0 - 9.0-11.3 H GLN 82 - HD3 ARG 366 far 0 68 0 - 9.0-10.9 H ALA 43 - HD2 ARG 78 far 0 100 0 - 9.9-11.8 H ALA 42 - HD2 ARG 78 far 0 85 0 - 10.0-11.5 Violated in 20 structures by 1.27 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.97: * H ARG 78 + HD3 ARG 78 OK 96 96 100 100 4.3-5.1 1021=95, 1020/1.8=92...(11) H LEU 84 + HD3 ARG 78 OK 20 98 30 68 6.3-8.1 3.5/2812=68 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: * H SER 79 + HD3 ARG 78 OK 96 96 100 100 2.7-3.9 1029/1.8=92, 1030=91...(11) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: * H SER 79 + HD2 ARG 78 OK 96 96 100 100 3.7-5.3 1029=95, 1030/1.8=93...(13) H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 * HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-2.9 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: * HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: * HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-2.9 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: * H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.4-4.0 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.95: H GLU 81 + HB3 SER 79 OK 95 99 100 96 2.9-4.0 334/332=72, 346=49...(4) Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: * H SER 79 + HB3 SER 79 OK 99 99 100 100 2.2-3.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 5 100 5 - 5.3-8.2 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 5 assignments used, quality = 1.00: * QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 3.6-4.7 2860/1.8=84, 2861/3.0=74...(6) QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 7.4-9.8 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.2-9.2 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 4 out of 10 assignments used, quality = 0.99: QE MET 83 + HB3 LYS 80 OK 86 98 100 88 4.0-4.4 1639/3.0=41, 8123/3.0=37...(8) * QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.3-3.2 3.4=100 QE MET 83 + HB3 LYS 380 OK 53 98 100 54 3.6-4.7 8127/3.0=23, 8123/3.0=17...(7) QD LYS 80 + HB3 LYS 380 OK 47 76 65 96 4.4-6.0 2852/3.0=21, 2.5/2871=20...(26) QB LEU 84 - HB3 LYS 80 far 0 98 0 - 5.8-6.7 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 7.2-8.2 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 9.3-11.0 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 LYS 80 + QD LYS 380 OK 98 100 100 98 3.6-5.0 2854=47, 2875/2.5=26...(24) 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 5 assignments used, quality = 0.88: * QD1 LEU 84 + QD LYS 80 OK 88 100 93 95 4.7-6.2 2860/289=60, 2849/3.4=55...(4) QD1 LEU 84 - QD LYS 380 far 7 100 8 - 5.9-7.7 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 9.6-10.9 Violated in 20 structures by 0.78 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: * QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QD LYS 80 + HG3 LYS 380 OK 99 100 100 99 3.6-5.0 2852=50, 2.5/2875=27...(24) QB LEU 84 - HG3 LYS 80 far 0 96 0 - 7.3-8.8 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 9.1-12.4 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 9.2-10.0 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 9.6-12.5 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 9.8-11.7 HG2 ARG 78 - HG3 LYS 380 far 0 71 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.8 4.1=100 HE3 LYS 80 + HG2 LYS 380 OK 45 100 45 100 3.9-7.0 2862/2.5=47, 1.8/2870=46...(17) Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.4-3.7 4.1=100 HE2 LYS 80 + HG2 LYS 380 OK 100 100 100 100 2.5-5.4 2870=47, 2875/1.8=46...(18) HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 4.3-4.7 5.0=100 HE2 LYS 80 + HB3 LYS 380 OK 100 100 100 100 3.8-5.2 2875/3.0=43, 2880/3.3=42...(21) HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.7-11.4 HD2 ARG 78 - HB3 LYS 380 far 0 92 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.7-4.3 5.0=100 HE3 LYS 80 + HB3 LYS 380 OK 95 100 95 100 5.6-7.0 2862/3.3=44, 1.8/2857=40...(22) 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 2.4-2.9 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 5 100 5 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 84 + HB2 LYS 80 OK 99 100 100 99 4.4-5.4 2849/1.8=75, 2861/3.0=69...(6) QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 8.2-10.8 Violated in 13 structures by 0.18 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.99: * QD1 LEU 84 + HA LYS 80 OK 99 100 100 99 3.9-5.5 2860/3.0=57, 2849/3.0=54...(11) QD1 LEU 84 - HA LYS 380 far 0 100 0 - 5.9-8.3 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 8.9-9.7 Violated in 7 structures by 0.29 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-2.5 2.5=100 QD LYS 80 + HE3 LYS 380 OK 98 100 100 98 3.3-3.9 2881=39, 2880/1.8=33...(28) HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 8.1-9.1 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 8.5-9.1 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 3 assignments used, quality = 0.99: * HG2 LYS 80 + HE3 LYS 80 OK 99 100 100 99 2.1-3.8 4.1=85, 3.0/2864=51...(11) HG2 LYS 80 - HE3 LYS 380 far 10 100 10 - 3.9-7.0 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.4-4.1 289/2.5=88, 3.0/2863=69...(15) HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.7-3.6 4.1=100 HG3 LYS 80 + HE3 LYS 380 OK 46 99 48 99 4.1-6.2 2.5/2862=39, 2875/1.8=38...(18) Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 + HE3 LYS 380 OK 25 100 30 84 4.0-5.1 2867=19, 2.5/2862=19...(20) HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 2 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 OK 26 100 30 85 4.0-5.1 2866=20, 2862/2.5=20...(20) Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.6-5.2 289/2.5=87, 2864/1.8=76...(15) HB2 LYS 80 + HE2 LYS 380 OK 72 100 73 99 4.7-6.1 1.8/2871=38, 289/2880=33...(22) Violated in 18 structures by 0.42 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 4 out of 9 assignments used, quality = 1.00: * QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.4 2.5=100 QD LYS 80 + HE2 LYS 380 OK 96 98 100 98 1.9-2.5 2880=38, 2862/1.8=34...(27) QE MET 83 + HE2 LYS 80 OK 60 76 100 79 1.9-2.5 8126/1.8=48, 8123/4.1=19...(13) QE MET 83 + HE2 LYS 380 OK 29 76 100 38 3.9-4.9 8123/2875=9, 8123/4.0=9...(8) HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 8.2-9.3 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 8.9-9.5 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.4-3.7 4.1=83, 2863/1.8=73...(11) HG2 LYS 80 + HE2 LYS 380 OK 88 100 90 98 2.5-5.4 1.8/2875=34, 2.5/2880=33...(18) Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.96: * HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 4.3-4.7 5.0=60, ~289=58...(18) HB3 LYS 80 + HE2 LYS 380 OK 80 81 100 99 3.8-5.2 1.8/2868=32, 3.0/2870=32...(21) HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.2-7.3 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.72: * HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 3.7-4.3 1.8/2864=79, 3.0/2863=70...(17) HB3 LYS 80 + HE3 LYS 380 OK 25 63 40 99 5.6-7.0 2871/1.8=39, 3.4/2862=34...(22) HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 2 out of 2 assignments used, quality = 0.94: QB PRO 75 + HE3 LYS 380 OK 87 100 100 87 5.1-5.6 2696/5.0=67, 2879/2.5=39...(5) * QB PRO 75 + HE3 LYS 80 OK 49 100 100 49 4.7-5.5 2874/1.8=22, 2879/2.5=17...(4) Violated in 0 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.88: QB PRO 75 + HE2 LYS 380 OK 73 81 100 90 4.8-5.5 2879/2.5=63, 2696/5.0=54...(5) * QB PRO 75 + HE2 LYS 80 OK 56 81 100 69 3.5-4.4 2879/2.5=28...(5) Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.2-4.2 4.1=99, ~2863=56...(14) HG3 LYS 80 + HE2 LYS 380 OK 97 99 100 98 2.5-4.6 1.8/2870=38, 2852/2.5=36...(17) Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.98: HA SER 79 + HE3 LYS 80 OK 92 100 100 93 2.7-3.3 2877/1.8=80, 3.6/1037=55 HB2 SER 79 + HE3 LYS 80 OK 75 100 100 76 4.6-5.5 ~2877=47, 4.5/1037=46 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.3-8.5 HA SER 79 - HE3 LYS 380 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.76: HA SER 79 + HE2 LYS 80 OK 76 100 100 76 3.9-4.7 2876/1.8=40, 3.6/1039=34...(5) HB2 SER 79 - HE2 LYS 80 far 0 100 0 - 6.1-7.0 HA SER 79 - HE2 LYS 380 far 0 100 0 - 6.6-7.9 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.3-8.7 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 8.6-10.1 Violated in 7 structures by 0.05 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.47 A): 2 out of 7 assignments used, quality = 0.77: * HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.3-3.2 3.4=100 HB3 LYS 80 + QD LYS 380 OK 39 63 65 95 4.4-6.0 3.0/2852=25, 3.0/284=23...(26) HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.8-8.3 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 7.2-8.4 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 2 out of 3 assignments used, quality = 0.72: QB PRO 75 + QD LYS 380 OK 62 81 100 76 2.7-3.9 2696/289=57, 2874/2.5=25...(5) * QB PRO 75 + QD LYS 80 OK 27 81 90 37 4.3-5.7 2874/2.5=19, 2873/2.5=10...(4) QB GLU 85 - QD LYS 80 far 0 95 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HE2 LYS 80 + QD LYS 380 OK 99 100 100 99 1.9-2.5 1.8/2862=39, 2869=33...(27) HD2 ARG 78 - QD LYS 80 far 0 78 0 - 8.6-11.1 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.3-2.5 2.5=100 HE3 LYS 80 + QD LYS 380 OK 99 100 100 99 3.3-3.9 2862=50, 1.8/2880=38...(28) Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 76 - HG3 LYS 380 far 0 60 0 - 8.1-10.3 Violated in 20 structures by 4.29 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.21 A): 1 out of 4 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 10 100 10 - 3.8-7.6 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 2.4-2.7 3.0=100 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 5.3-8.2 HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 9.5-11.3 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 10 100 10 - 3.8-7.6 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 4 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 - 8.2-9.2 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 - 6.5-8.0 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 1 assignment used, quality = 0.99: * H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.3-2.9 4.5=100 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.7-3.8 4.5=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 9.4-10.4 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 0 assignments used, quality = 0.00: Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 80 + HE2 LYS 80 OK 96 96 100 100 3.5-4.1 1037/1.8=89, 3.6/2877=77...(17) H LYS 80 + HE2 LYS 380 OK 95 96 100 99 5.3-6.5 3.0/285=40, 4.1/2871=37...(14) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HE2 LYS 80 OK 100 100 100 100 5.9-6.3 2896/2.5=81, 1044=81...(10) H GLU 81 - HE2 LYS 380 far 0 100 0 - 7.0-8.0 Violated in 20 structures by 0.59 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 1.9-2.4 1037=99, 4.1/2864=76...(17) H LYS 80 - HE3 LYS 380 far 0 100 0 - 7.0-8.1 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 4.1-4.9 1049/3.4=87, 1047/2.5=81...(7) H GLU 81 - QD LYS 380 far 0 99 0 - 6.8-7.6 Violated in 7 structures by 0.01 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 80 + QD LYS 80 OK 100 100 100 100 2.4-3.7 5.3=100 H LYS 80 + QD LYS 380 OK 98 100 100 98 5.1-5.6 3.0/284=44, 1041/2852=36...(11) 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 3.3-3.6 4.1=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 7.6-8.7 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 2.1-2.7 4.1=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.1-9.8 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 - 8.8-9.4 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 2.8-2.8 3.0=100 H LYS 80 - HA LYS 380 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.97: * H MET 83 + HA LYS 80 OK 97 97 100 99 3.2-4.0 350/3.6=64, 338/2905=58...(8) H MET 83 - HA LYS 380 far 0 97 0 - 7.7-8.2 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 = 0.98: * H LEU 84 + HA LYS 80 OK 98 99 100 99 4.4-5.2 3025/2861=77...(7) H ARG 78 - HA LYS 80 far 0 65 0 - 7.3-7.5 H LEU 84 - HA LYS 380 far 0 99 0 - 8.3-8.9 H ARG 78 - HA LYS 380 far 0 65 0 - 8.6-9.8 Violated in 9 structures by 0.01 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.99: * H GLN 82 + HA LYS 80 OK 99 99 100 99 4.0-4.3 335/3.6=83, 1061/4.2=62...(7) H GLU 85 - HA LYS 80 far 0 90 0 - 6.7-7.5 H GLN 82 - HA LYS 380 far 0 99 0 - 9.3-9.8 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 = 0.96: * HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.7-3.8 294=87, 2907/1.8=78...(14) HA GLU 81 - HG2 GLU 85 far 0 58 0 - 5.9-7.7 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.5-12.8 Violated in 20 structures by 0.14 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.95: * HA GLU 81 + HG3 GLU 81 OK 95 96 100 100 3.6-3.8 1375=81, 2906/1.8=66...(15) 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 95 100 100 95 2.4-3.2 1062/3.0=56, 3.6/2906=46...(8) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 3.5-4.3 1085=85, 3037/1.8=64...(6) H GLU 85 - HG2 GLU 81 far 0 85 0 - 6.1-7.0 H GLN 82 - HG2 GLU 85 far 0 65 0 - 6.5-8.0 H GLU 114 - HG2 GLU 85 far 0 41 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-2.2 1052=98, 1051/1.8=88...(12) H GLU 81 - HG2 GLU 85 far 0 65 0 - 7.9-9.4 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 2.6-3.4 1052/1.8=91, 1051=83...(9) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 82 + HG3 GLU 81 OK 99 100 100 100 2.2-2.7 1062/3.0=73, 3.6/2907=65...(9) H GLU 85 + HG3 GLU 81 OK 50 85 90 66 4.9-5.9 5.0/3028=38...(4) Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 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 = 0.99: * H GLN 82 + HA GLU 81 OK 95 95 100 100 3.5-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 77 97 100 79 4.3-4.7 355/2917=53, 356/2918=32...(4) 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 = 0.84: * H LEU 84 + HA GLU 81 OK 84 100 100 84 3.3-3.8 337/3.0=45, 353/2918=42...(5) Violated in 0 structures by 0.00 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: * H MET 83 + HA GLU 81 OK 90 90 100 99 4.3-4.5 338/3.6=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 8 assignments used, quality = 0.98: * H GLN 82 + HB3 GLU 81 OK 97 100 100 97 3.8-4.1 4.5=62, 335/2920=53...(8) H GLU 114 + HB3 GLU 113 OK 27 28 100 96 3.2-3.5 4.6=60, 3817/3.0=47...(6) H GLU 85 - HB3 GLU 81 far 0 85 0 - 6.0-6.6 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.7-8.2 H ALA 43 - HB2 ARG 74 far 0 85 0 - 8.8-9.5 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 9.3-10.4 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.6-10.2 H GLN 82 - HB2 ARG 74 far 0 85 0 - 9.8-10.3 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 2.4-2.7 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 3.6-3.6 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): 3 out of 5 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 3.8-3.9 1062/1.8=77, 4.5=51...(8) H GLU 85 + HB2 GLU 81 OK 41 85 88 56 4.7-5.5 1086=25, 2916/3.0=20...(4) H GLU 114 + HB2 GLU 113 OK 40 42 100 95 2.4-2.7 1280/1.8=59, 4.6=50...(6) H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.4-8.8 H GLU 85 - HB2 GLU 113 far 0 50 0 - 9.5-10.1 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 - 8.4-9.2 Violated in 20 structures by 3.38 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 4.6-4.6 ~2632=65, ~2341=65...(5) Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: * H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.0-2.2 272=83, 2624/1.8=71...(8) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.2-6.5 H ARG 74 - QG GLN 82 far 0 76 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: H GLU 85 + HA GLN 82 OK 98 99 100 99 3.2-3.5 385=94, 1086/2.5=49...(9) * H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 2.9=100 HE21 GLN 71 + HA GLN 71 OK 43 59 100 73 4.9-5.1 3.5/1355=35, 279/2.5=29...(4) H ALA 43 - HA GLN 71 far 0 58 0 - 6.5-7.4 H ALA 42 - HA GLN 71 far 0 54 0 - 8.5-9.4 H GLU 85 - HA LEU 89 far 0 79 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.99: * HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.1-2.1 3.5=100 H GLN 82 + QG GLN 82 OK 68 76 100 89 2.4-3.4 4.3=65, 2.9/305=37...(4) H GLU 85 - QG GLN 82 far 10 100 10 - 5.0-5.7 H ALA 43 - HG3 GLN 71 far 0 93 0 - 7.1-8.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 9.5-10.6 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 1 assignment used, quality = 0.00: H SER 111 - QG GLN 82 far 0 68 0 - 9.4-11.3 Violated in 20 structures by 6.45 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.78: H SER 79 + HA GLN 82 OK 78 100 90 87 4.7-5.5 322/2.9=52, 1031/3.5=50...(4) Violated in 20 structures by 1.21 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.96: * H SER 79 + QG GLN 82 OK 96 100 100 96 1.9-3.4 2933/3.5=65, 1031=63...(5) Violated in 0 structures by 0.00 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.79: H PHE 92 + HA LEU 89 OK 79 82 100 97 3.4-3.7 4.0/1386=70, 406/3.6=61...(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 = 0.67: QD2 LEU 73 + QE MET 83 OK 67 100 70 96 4.6-5.4 2973/1640=46...(17) QD2 LEU 73 - QE MET 383 far 0 100 0 - 6.2-7.2 Violated in 20 structures by 1.40 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QB LEU 384 OK 95 95 100 100 4.2-5.0 3.2/2999=71...(23) QD2 LEU 73 - QB LEU 84 far 0 95 0 - 6.0-6.3 Violated in 20 structures by 0.70 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 384 OK 99 99 100 100 2.1-3.5 2997/2.4=86, 2.1/2938=80...(27) ?HB3 LEU 73 + QB LEU 384 OK 22 39 100 57 4.7-5.7 1777/2938=15...(9) QD1 LEU 73 - QB LEU 84 far 0 99 0 - 7.5-8.3 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 384 OK 99 99 100 100 1.9-2.9 8277/3123=70...(27) ?HB3 LEU 73 - HA LEU 384 poor 19 39 100 48 4.6-5.1 2939/2.5=17, 1081/3.0=14...(6) QD1 LEU 73 - HA LEU 84 far 0 99 0 - 6.4-7.4 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 2.7-3.9 2938/2.5=92...(22) QD2 LEU 73 + HA LEU 84 OK 95 99 100 95 4.8-5.1 1101/383=63, 1082/2.9=35...(10) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.9-3.0 2.9=100 HB2 MET 83 + HG2 MET 383 OK 78 100 95 82 4.1-4.6 1.8/2945=27, 2957/3.0=24...(14) HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 8.3-9.1 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 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 6.5-6.8 QB GLU 85 - HG2 MET 83 far 0 65 0 - 7.6-7.9 QB GLU 85 - HG2 MET 383 far 0 65 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 MET 83 + HG2 MET 383 OK 91 100 100 92 4.3-5.0 1.8/2943=38, 2959=35...(14) HB3 LEU 87 - HG2 MET 83 far 0 60 0 - 7.4-8.0 HB3 LEU 87 - HG2 MET 383 far 0 60 0 - 8.1-8.8 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 = 0.84: HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 4.3-5.0 2953/1.8=66, 1645/3.4=64...(10) ?HB3 LEU 73 - HG2 MET 83 lone 3 56 100 4 2.4-2.8 2953/1.8=3 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 8.7-9.3 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 9.4-10.2 Violated in 20 structures by 0.34 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 13 assignments used, quality = 1.00: * QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.8-3.0 3.4=100 HB2 LEU 86 + HG2 MET 83 OK 35 100 50 70 5.0-5.5 ~3056=30, 2976/3.9=16...(11) QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.3-7.3 QD LYS 80 - HG2 MET 383 far 0 63 0 - 5.5-7.0 QB LEU 84 - HG2 MET 383 far 0 93 0 - 5.6-6.3 QE MET 83 - HG2 MET 383 far 0 100 0 - 5.9-6.1 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 5.9-7.0 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 6.8-7.7 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.9-7.2 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 7.7-7.9 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.89 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 383 OK 100 100 100 100 3.0-5.1 1636/3.4=95, 3002=47...(11) ?HB3 LEU 73 + HG2 MET 83 OK 83 95 100 87 2.4-2.8 1074/1068=42...(8) * QD1 LEU 84 + HG2 MET 83 OK 65 100 65 99 4.5-7.3 8316/3.9=81, 3004/2.9=60...(14) QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 6.9-7.5 QD1 LEU 87 - HG2 MET 83 far 0 100 0 - 7.8-8.3 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 2.6-3.6 2956/1.8=91, 2937/3.4=86...(28) QD2 LEU 73 + HG2 MET 383 OK 92 100 100 92 5.4-6.5 2964/3.0=37, 2970/3.0=36...(14) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 6.5-6.8 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 3 out of 9 assignments used, quality = 1.00: * QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-2.1 3.4=100 HG LEU 86 + HG3 MET 83 OK 38 60 80 79 4.9-5.3 2.1/3056=57...(7) HB2 LEU 86 + HG3 MET 83 OK 29 96 38 80 4.9-5.3 3.2/3056=46...(9) HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.4-6.0 QE MET 83 - HG3 MET 383 far 0 100 0 - 6.1-6.6 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.2-6.6 QB LEU 84 - HG3 MET 383 far 0 81 0 - 7.2-7.9 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 7.2-7.7 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 9.7-10.0 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 2.9-3.0 2.9=100 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 5.4-6.1 HB3 LEU 87 - HG3 MET 83 far 0 60 0 - 8.1-8.5 HB3 LEU 87 - HG3 MET 383 far 0 60 0 - 9.3-9.8 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 4 assignments used, quality = 0.85: HB3 ARG 78 + HG3 MET 83 OK 85 85 100 100 3.0-3.5 2946/1.8=82, 1645/3.4=70...(9) ?HB3 LEU 73 - HG3 MET 83 lone 3 56 100 4 3.6-4.0 2946/1.8=4 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 6 assignments used, quality = 0.98: ?HB3 LEU 73 + HG3 MET 83 OK 83 95 100 87 3.6-4.0 1074/2981=36...(8) QD1 LEU 84 + HG3 MET 383 OK 72 100 73 99 4.4-6.5 1636/3.4=93...(6) QD1 LEU 84 + HG3 MET 83 OK 64 100 65 99 4.5-6.9 8316/2971=83...(9) QD1 LEU 87 - HG3 MET 83 far 0 100 0 - 8.1-8.3 QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 8.2-8.6 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 = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 5.2-5.9 2.1/2956=89, 3.2/1898=70...(20) QD1 LEU 73 + HG3 MET 383 OK 45 100 48 95 6.5-7.7 1073/4.7=44...(12) ?HB3 LEU 73 - HG3 MET 83 poor 18 39 100 45 3.6-4.0 1777/2956=17...(6) Violated in 11 structures by 0.05 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 3.6-4.4 2937/3.4=76...(24) QD2 LEU 73 - HG3 MET 383 far 5 100 5 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 2 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 OK 89 100 100 90 3.5-4.2 2965=46, 2943/3.0=24...(14) HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.9-3.0 2.9=100 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 5.4-6.1 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.7-7.1 QB GLU 85 - HB3 MET 383 far 0 65 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.3 2.9=100 HG2 MET 83 + HB3 MET 383 OK 96 100 100 96 4.3-5.0 2945=48, 2943/1.8=42...(15) HB2 CYS 69 - HB3 MET 83 far 0 99 0 - 7.6-8.2 HB2 CYS 69 - HB3 MET 383 far 0 99 0 - 8.2-8.6 HD3 ARG 44 - HB3 MET 83 far 0 95 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 4 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 3.4-4.0 1898/2.9=91, 1075/4.1=63...(6) ?HB3 LEU 73 + HB3 MET 383 OK 73 100 100 73 5.6-6.0 1894/2964=41...(3) QD2 LEU 87 + HB3 MET 383 OK 37 93 100 40 4.0-4.3 2961/3.0=17...(6) QD2 LEU 87 + HB3 MET 83 OK 37 93 100 40 3.9-4.3 2961/2.9=13...(6) Violated in 0 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 3 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HG2 MET 83 OK 99 100 100 99 2.4-2.8 1898/1.8=90...(9) QD2 LEU 87 + HG2 MET 383 OK 35 93 100 37 4.8-5.5 3114/3005=13...(5) QD2 LEU 87 + HG2 MET 83 OK 27 93 100 29 5.6-6.2 2960/2.9=8, 1780/2949=8...(5) Violated in 0 structures by 0.00 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 6 assignments used, quality = 0.98: ?HB3 LEU 73 + HB3 MET 83 OK 78 95 100 83 3.4-4.0 1074/4.1=34, 2954/2.9=30...(8) QD1 LEU 84 + HB3 MET 383 OK 74 100 78 95 3.5-6.0 1636/4.3=69, 3002/3.0=33...(11) QD1 LEU 84 + HB3 MET 83 OK 70 100 70 100 2.7-6.0 8316/3.0=82, 3004/1.8=64...(14) ?HB3 LEU 73 - HB3 MET 383 poor 19 95 50 39 5.6-6.0 2968/1.8=11...(5) QD1 LEU 87 - HB3 MET 83 far 0 100 0 - 6.1-6.5 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.9-4.9 ~1784=49, ~2973=49...(24) QD1 LEU 73 + HB3 MET 383 OK 95 99 100 96 4.4-5.7 1073/4.0=40, 1081/4.5=37...(13) ?HB3 LEU 73 - HB3 MET 83 poor 15 38 100 38 3.4-4.0 1073/4.1=12, 2955/2.9=9...(6) ?HB3 LEU 73 - HB3 MET 383 poor 10 38 100 26 5.6-6.0 1081/4.5=12, 1777/2964=7...(4) 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 2.1-3.0 1784/3.0=77, 2956/2.9=64...(27) QD2 LEU 73 + HB3 MET 383 OK 93 99 100 94 3.7-4.8 2970/1.8=35, 2.1/2963=33...(16) Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 2 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 MET 83 + HB2 MET 383 OK 91 100 100 91 3.5-4.2 2957=47, 2.9/2943=24...(15) ?HB3 LEU 73 - HB2 MET 83 poor 12 40 30 - 4.9-5.2 HB3 LEU 87 - HB2 MET 83 far 0 60 0 - 6.8-7.5 HB3 LEU 87 - HB2 MET 383 far 0 60 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.6-2.7 2.9=100 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 5.4-5.8 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.2-6.7 QB GLU 85 - HB2 MET 383 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.49 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.3-4.9 8316/3.0=86...(14) ?HB3 LEU 73 + HB2 MET 83 OK 80 95 100 84 4.9-5.2 1074/4.1=36, 2962/1.8=32...(8) QD1 LEU 84 + HB2 MET 383 OK 62 100 65 95 4.6-7.0 1636/4.3=73, 3002/3.0=35...(9) ?HB3 LEU 73 + HB2 MET 383 OK 33 95 90 38 5.3-6.0 2962/2965=13...(5) QD1 LEU 87 - HB2 MET 83 far 0 100 0 - 6.4-6.9 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 5.4-6.3 ~1784=57, ~2973=57...(25) QD1 LEU 73 + HB2 MET 383 OK 98 99 100 99 4.4-5.5 1081/1078=50...(15) ?HB3 LEU 73 - HB2 MET 83 poor 16 39 100 42 4.9-5.2 1073/4.1=13, 2955/2.9=10...(7) ?HB3 LEU 73 - HB2 MET 383 poor 15 39 100 40 5.3-6.0 1081/1078=15...(6) Violated in 1 structures by 0.01 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 3.7-4.4 2973/3.0=83, 2956/2.9=73...(29) QD2 LEU 73 + HB2 MET 383 OK 99 100 100 99 3.9-5.4 2964/1.8=41...(17) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.5-2.7 3.9=80, 3.4/1640=50...(17) QB GLU 85 - HA MET 83 far 0 65 0 - 5.2-5.4 HG3 MET 83 - HA MET 383 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 4.6-5.2 2.1/2973=88, 3.2/2974=77...(18) QD1 LEU 73 + HA MET 383 OK 94 99 95 100 5.3-6.6 2997/8316=81, 1924=48...(15) ?HB3 LEU 73 - HA MET 83 poor 17 39 100 44 3.5-3.8 1777/2973=16...(6) Violated in 7 structures by 0.06 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 2.4-2.8 1784=93, 3.2/2974=61...(24) QD2 LEU 73 - HA MET 383 far 5 100 5 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.37: ?HB3 LEU 73 + HA MET 83 OK 37 93 100 40 3.5-3.8 1074/3.0=21...(6) Violated in 3 structures by 0.00 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.92: * QD2 LEU 86 + HA MET 83 OK 92 98 100 93 4.2-4.5 2.1/3062=73, 1098/382=53...(6) ?HB3 LEU 73 - HA MET 83 lone 1 100 100 1 3.5-3.8 QG2 VAL 77 - HA MET 83 far 0 95 0 - 7.5-7.8 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.5-8.7 QG1 VAL 77 - HA MET 83 far 0 100 0 - 9.7-10.2 Violated in 20 structures by 0.26 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 9 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 4.2-4.5 1640=93, 1648/3.0=49...(10) * HB2 LEU 86 + HA MET 83 OK 84 96 100 88 2.3-2.8 3.2/3062=44, 3.2/2975=42...(7) HG LEU 86 + HA MET 83 OK 53 60 100 89 3.0-3.5 2.1/3062=56, 2.1/2975=52...(6) QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.6 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.3-7.0 QE MET 83 - HA MET 383 far 0 100 0 - 7.3-7.6 QB LEU 84 - HA MET 383 far 0 81 0 - 7.3-8.1 HB3 ARG 74 - HA MET 83 far 0 81 0 - 8.4-9.0 HB2 LEU 86 - HA MET 383 far 0 96 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 3 out of 10 assignments used, quality = 1.00: * QE MET 83 + HB2 MET 83 OK 98 100 100 98 3.3-3.8 8124=83, 1640/3.0=57...(8) QB LEU 84 + HB2 MET 83 OK 78 81 100 97 4.5-4.8 1079/1078=56...(16) QE MET 83 + HB2 MET 383 OK 36 100 45 80 4.9-5.3 1636/3004=38...(7) HB2 LEU 86 - HB2 MET 83 poor 16 96 23 77 5.0-5.5 2976/3.0=21, ~3062=20...(10) HG LEU 86 - HB2 MET 83 far 0 60 0 - 5.8-6.2 QB LEU 84 - HB2 MET 383 far 0 81 0 - 7.2-7.9 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 7.8-8.3 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 8.1-8.6 HG LEU 86 - HB2 MET 383 far 0 60 0 - 9.2-9.9 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.5 3.5=100 H ARG 78 - HA MET 83 far 0 85 0 - 7.2-7.5 H LEU 84 - HA MET 383 far 0 100 0 - 7.4-8.0 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 2 assignments used, quality = 0.87: * H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.8 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 8.4-9.0 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 4.3-4.6 1078/2.9=86, 3.5/2971=74...(11) H ARG 78 + HG3 MET 83 OK 83 85 100 97 5.3-5.6 1647/3.4=76, 1022/1.8=66...(5) H LEU 84 - HG3 MET 383 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: * H MET 83 + HG3 MET 83 OK 97 97 100 100 2.1-2.5 1068/1.8=94, 3.0/2971=77...(13) H MET 83 - HG3 MET 383 far 0 97 0 - 7.7-8.2 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 4 assignments used, quality = 0.92: H GLN 82 + HG2 MET 83 OK 90 92 100 98 6.1-6.5 338/1068=83, 1646/3.4=77...(5) H GLU 85 + HG2 MET 83 OK 21 99 25 84 6.8-7.1 356/1068=71, 355/2983=25...(4) H GLU 85 - HG2 MET 383 far 0 99 0 - 7.8-8.6 H GLN 82 - HG2 MET 383 far 0 92 0 - 8.3-8.7 Violated in 20 structures by 0.47 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 3 out of 3 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 5.1-5.2 1078/2.9=86, 348/1068=76...(13) * H ARG 78 + HG2 MET 83 OK 87 97 90 100 5.7-6.3 1022=97, 1647/3.4=77...(6) H LEU 84 + HG2 MET 383 OK 83 97 100 85 5.4-6.1 1080/3002=35...(7) Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H MET 83 + HG2 MET 83 OK 100 100 100 100 3.6-3.9 1068=100, 2981/1.8=67...(14) H MET 83 - HG2 MET 383 far 0 100 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.98: * H LEU 84 + HB3 MET 83 OK 97 97 100 100 3.3-3.8 1078/1.8=91, 4.5=81...(13) H LEU 84 + HB3 MET 383 OK 46 97 70 68 5.3-5.9 1078/2965=30...(7) H ARG 78 - HB3 MET 83 far 0 96 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: * H MET 83 + HB3 MET 83 OK 97 97 100 100 3.6-3.6 4.1=100 H MET 83 - HB3 MET 383 far 0 97 0 - 6.0-6.6 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 4 assignments used, quality = 1.00: * H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.5-2.8 1078=95, 348/4.1=59...(15) H LEU 84 - HB2 MET 383 far 0 100 0 - 6.4-7.0 H ARG 78 - HB2 MET 83 far 0 85 0 - 7.9-8.3 H ARG 78 - HB2 MET 383 far 0 85 0 - 9.4-10.0 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 2.3-2.6 4.1=100 H MET 83 - HB2 MET 383 far 0 100 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.55 A): 3 out of 5 assignments used, quality = 0.99: * HA LYS 80 + HB3 MET 83 OK 92 100 100 92 4.2-5.6 2903/4.1=47, 2991/1.8=45...(5) HA LEU 84 + HB3 MET 83 OK 69 70 100 98 4.1-4.6 ~1078=57, ~2987=48...(11) HA LEU 84 + HB3 MET 383 OK 44 70 100 62 5.0-5.6 2.9/2985=23, ~3005=19...(7) HA LYS 80 - HB3 MET 383 far 5 100 5 - 5.8-6.7 HA ARG 66 - HB3 MET 383 far 0 95 0 - 9.6-10.2 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 = 0.98: * HA LYS 80 + HB2 MET 83 OK 95 100 100 95 2.7-4.1 2903/4.1=47...(7) HA LEU 84 + HB2 MET 83 OK 69 71 100 98 4.1-4.5 2.9/1078=79, 2.5/3000=42...(9) HA LYS 80 - HB2 MET 383 far 10 100 10 - 5.9-6.4 HA LEU 84 - HB2 MET 383 far 0 71 0 - 6.6-7.2 HA ARG 66 - HB2 MET 383 far 0 96 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 384 poor 18 95 65 30 3.0-5.5 2680/2677=13...(3) QD1 LEU 87 - HG LEU 84 far 12 100 13 - 4.4-6.2 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 7.3-10.6 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 8.4-10.1 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 384 OK 100 100 100 100 1.8-4.0 2997/2.1=83, 2939/321=45...(23) ?HB3 LEU 73 - HG LEU 384 poor 14 39 93 37 3.0-5.5 2939/321=15, 8312/2.1=11...(4) QD1 LEU 73 - HG LEU 84 far 0 100 0 - 7.3-9.0 Violated in 2 structures by 0.01 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 13 assignments used, quality = 0.99: * QB LEU 84 + QD1 LEU 84 OK 99 100 100 99 2.0-2.6 2.5=92, 321/2.1=51...(18) HG2 ARG 70 + QD1 LEU 384 OK 23 92 35 72 2.9-5.2 2574=27, 1.8/2572=23...(6) ?HB3 LEU 73 - QD1 LEU 384 poor 19 28 70 - 2.6-4.3 QE MET 83 - QD1 LEU 384 far 14 93 15 - 3.8-5.5 QE MET 83 - QD1 LEU 84 far 0 93 0 - 4.5-6.4 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.7-6.2 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.3-7.4 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 5.7-8.3 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 5.9-7.7 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 7.1-8.4 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 7.3-9.9 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 9.0-11.1 Violated in 1 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 4.0-6.1 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 5.8-7.3 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 6.2-8.0 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 6.8-9.7 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 7.0-9.1 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 7.3-10.6 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.7-9.2 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 9.9-11.3 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 = 0.97: HA ARG 70 + QD1 LEU 384 OK 97 98 100 99 2.2-4.4 2.5/2573=44, 2.9/990=39...(14) HA ARG 70 - QD1 LEU 84 far 0 98 0 - 9.9-12.8 Violated in 13 structures by 0.63 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.75 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 384 OK 93 100 100 93 1.8-3.2 2.1/3067=34, 2993/2.1=29...(24) ?HB3 LEU 73 - QD1 LEU 384 poor 11 39 95 30 2.6-4.3 1777/3067=8, 2939/2.4=8...(5) QD1 LEU 73 - QD1 LEU 84 far 0 100 0 - 5.7-8.1 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 9.4-10.9 Violated in 14 structures by 0.23 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 0 out of 7 assignments used, quality = 0.00: ! QG1 VAL 88 - QB LEU 84 far 0 95 0 - 5.4-5.6 QD2 LEU 86 - QB LEU 84 far 0 100 0 - 6.9-7.1 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 8.2-9.0 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 8.6-9.2 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 9.8-10.4 Violated in 20 structures by 0.86 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 73 - QB LEU 384 poor 8 83 25 39 4.7-5.7 3169/2.4=22, 3170=19, 853/1912=2 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 6.5-6.7 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 7.3-7.4 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 8.3-9.1 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 8.9-9.3 Violated in 20 structures by 1.51 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.83: HB2 MET 83 + QB LEU 84 OK 75 76 100 99 4.5-4.8 1078/1079=73...(17) HG3 GLU 81 + QB LEU 84 OK 31 76 55 75 4.8-6.2 3028/2.5=48, ~3029=43...(4) HB2 MET 83 - QB LEU 384 far 0 76 0 - 7.2-7.9 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 8.9-9.7 Violated in 20 structures by 0.35 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.57: * HB VAL 88 + QB LEU 84 OK 57 71 100 80 5.1-5.2 1092/3009=48...(4) HB2 LEU 87 - QB LEU 84 far 0 81 0 - 6.5-7.0 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 8.3-8.6 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 8.8-9.7 Violated in 20 structures by 1.03 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 3 out of 5 assignments used, quality = 0.99: HG2 MET 83 + QD1 LEU 384 OK 95 100 100 95 3.0-5.1 3.4/1636=72, 2.9/3004=22...(12) HG2 MET 83 + QD1 LEU 84 OK 61 100 65 94 4.5-7.3 3.9/8316=55, 2.9/3004=44...(15) HB2 CYS 69 + QD1 LEU 384 OK 44 97 60 76 4.5-6.0 4.6/990=36, 2563=28...(8) HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.8-10.5 HB2 CYS 69 - QD1 LEU 84 far 0 97 0 - 9.2-12.1 Violated in 5 structures by 0.14 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 76 - QD1 LEU 384 far 0 57 0 - 5.4-7.1 HG2 GLU 67 - QD1 LEU 384 far 0 89 0 - 7.9-10.1 Violated in 20 structures by 2.57 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.84: HB2 MET 83 + QD1 LEU 84 OK 75 85 93 95 2.3-4.9 3.0/8316=57...(15) HB2 MET 83 + QD1 LEU 384 OK 37 85 55 80 4.6-7.0 8124/1636=47...(10) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.0-6.7 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 9.4-10.2 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.8-11.2 Violated in 7 structures by 0.41 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.94: HG2 MET 83 + QB LEU 384 OK 83 87 100 96 5.6-6.3 ~1636=62, 3002/2.4=40...(13) HB2 CYS 69 + QB LEU 384 OK 64 73 100 87 3.8-4.4 2546/8248=41...(8) HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.9-7.2 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 5 assignments used, quality = 0.99: HD2 PRO 75 + QD1 LEU 384 OK 99 100 100 100 2.4-4.0 1.8/8315=85, 3.6/3007=42...(14) HA GLN 71 - QD1 LEU 384 far 0 68 0 - 6.0-8.0 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 6.3-8.2 HD2 PRO 75 - QD1 LEU 84 far 0 100 0 - 9.3-11.8 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 9.4-11.4 Violated in 9 structures by 0.09 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 75 + QD1 LEU 384 OK 97 99 100 98 3.9-5.1 3.6/8315=63...(6) HA PRO 75 - QD1 LEU 84 far 0 99 0 - 7.1-9.3 Violated in 16 structures by 0.47 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 67 - QB LEU 384 far 0 93 0 - 5.9-6.2 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.8-6.9 HA GLU 76 - QB LEU 384 far 0 100 0 - 9.2-9.8 Violated in 20 structures by 1.45 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.98: * H LEU 86 + QB LEU 84 OK 98 99 100 99 4.5-4.6 383/2.5=52, 358/4.0=49...(10) HZ PHE 47 - QB LEU 384 far 0 90 0 - 5.8-6.2 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 8.8-9.6 H LEU 86 - QB LEU 384 far 0 99 0 - 9.9-10.6 Violated in 20 structures by 0.72 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.96: * H LEU 87 + QB LEU 84 OK 96 97 100 100 5.2-5.3 1104/3117=72...(10) H LEU 87 - QB LEU 384 far 0 97 0 - 8.8-9.6 Violated in 20 structures by 0.89 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 2.5-2.7 4.0=82, 355/1079=66...(11) H GLN 82 + QB LEU 84 OK 25 73 60 57 4.9-5.4 4.6/3014=29, 354/1079=23...(5) HE21 GLN 71 - QB LEU 384 far 0 97 0 - 8.4-9.2 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 3 assignments used, quality = 1.00: * H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.7 1079=99, 3025/2.5=56...(18) H LEU 84 - QB LEU 384 far 0 100 0 - 9.2-9.8 H ARG 78 - QB LEU 384 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.6-5.1 353/1079=88, 356/4.0=54...(9) H MET 83 - QB LEU 384 far 0 90 0 - 8.8-9.4 Violated in 14 structures by 0.17 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 4.9-5.1 1123/3117=82...(8) 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 4 assignments used, quality = 0.97: * H LEU 86 + HA LEU 84 OK 93 93 100 100 4.2-4.4 3009/2.5=89, 358/3.5=84...(12) HZ PHE 47 + HA LEU 384 OK 59 73 100 81 6.0-6.2 3105/3131=54...(3) H LEU 86 - HA LEU 384 far 0 93 0 - 9.0-9.6 HD1 TRP 72 - HA LEU 384 far 0 65 0 - 9.5-9.8 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 3.8-4.0 3011/2.5=66...(11) H LEU 87 - HA LEU 384 far 0 85 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 85 + HA LEU 84 OK 100 100 100 100 3.5-3.5 3.5=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.9-7.0 H GLU 85 - HA LEU 384 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 84 - HA LEU 384 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.93: * H VAL 88 + HA LEU 84 OK 93 93 100 100 4.4-4.6 1123/3123=75...(10) H VAL 88 - HA LEU 384 far 0 93 0 - 9.8-10.4 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 3 assignments used, quality = 0.96: H GLU 85 + HG LEU 84 OK 96 97 100 99 3.7-5.1 3024/2.1=73, 4.0/321=71...(5) HE21 GLN 71 - HG LEU 384 far 0 85 0 - 8.9-11.9 H GLU 85 - HG LEU 384 far 0 97 0 - 9.6-11.9 Violated in 13 structures by 0.59 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 84 + HG LEU 84 OK 99 100 100 99 1.9-3.9 1079/321=79, 3025/2.1=72...(9) H LEU 84 - HG LEU 384 far 0 100 0 - 8.0-10.0 H ARG 78 - HG LEU 384 far 0 68 0 - 8.5-9.3 Violated in 7 structures by 0.10 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.61: * H LEU 86 + QD1 LEU 84 OK 61 93 65 100 5.0-6.5 3009/2.5=81, 382/8316=67...(9) HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 6.8-8.0 H LEU 86 - QD1 LEU 384 far 0 93 0 - 7.2-9.9 HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 7.5-9.0 Violated in 20 structures by 1.02 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 3.8-4.7 3021/2.1=70, 355/3025=65...(9) HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 7.3-9.7 H GLU 85 - QD1 LEU 384 far 0 97 0 - 7.9-10.7 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.8-12.0 Violated in 8 structures by 0.13 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, 1079/2.5=72...(21) H LEU 84 - QD1 LEU 384 far 0 100 0 - 6.3-9.1 H ARG 78 - QD1 LEU 384 far 0 68 0 - 6.6-7.1 H ARG 78 - QD1 LEU 84 far 0 68 0 - 8.9-11.1 Violated in 7 structures by 0.10 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.74: H ARG 74 + QD1 LEU 384 OK 62 63 100 99 3.4-5.3 4.8/8315=51, 4.8/3006=46...(13) H GLN 71 + QD1 LEU 384 OK 30 93 33 99 5.1-7.4 3.5/2996=69, 277=65...(8) H ARG 74 - QD1 LEU 84 far 0 63 0 - 9.3-11.8 Violated in 13 structures by 0.32 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 384 far 0 87 0 - 6.8-8.5 H LEU 65 - QD1 LEU 384 far 0 60 0 - 8.9-10.6 Violated in 20 structures by 2.83 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 84 + HG3 GLU 81 OK 65 96 75 90 5.0-6.7 3029/1.8=76...(4) QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 9.1-9.9 Violated in 20 structures by 1.28 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.56: QD1 LEU 84 + HG2 GLU 81 OK 56 96 65 90 5.1-6.6 3028/1.8=78...(3) QD1 LEU 87 - HG2 GLU 85 far 6 58 10 - 5.7-6.6 QD1 LEU 84 - HG2 GLU 85 far 3 58 5 - 5.4-7.3 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 5.9-6.7 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 6.5-8.1 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 9.9-12.3 Violated in 20 structures by 1.28 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.86: * QG1 VAL 88 + HG3 GLU 85 OK 86 98 93 95 4.4-5.6 3031/1.8=67, 3032/325=59...(4) QD2 LEU 86 - HG3 GLU 85 far 2 68 3 - 4.7-7.2 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 7.8-11.7 Violated in 20 structures by 0.79 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.97: * QG1 VAL 88 + HG2 GLU 85 OK 97 98 100 99 3.4-4.1 3030/1.8=85, 3032/326=67...(5) QD2 LEU 86 - HG2 GLU 85 far 2 68 3 - 3.6-7.2 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 8.2-9.4 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 8.6-10.8 Violated in 1 structures by 0.06 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.89: * QG1 VAL 88 + HA GLU 85 OK 89 90 100 98 3.4-3.5 2.1/3151=72, 3030/325=48...(8) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 8.9-9.6 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 4 assignments used, quality = 0.90: * QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 4.2-4.6 3032/2.5=85, 3030/2.5=78...(8) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 8.1-8.8 Violated in 1 structures by 0.00 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 17 52 100 32 4.7-5.4 344/5.0=24, 342/3040=10 HB2 SER 79 - HG2 GLU 81 poor 15 52 100 28 2.3-4.0 344/5.0=21, 342/3040=9 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 8.0-11.1 Violated in 0 structures by 0.00 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 - 6.7-9.6 HA SER 79 - HG3 GLU 85 far 0 89 0 - 9.3-11.2 Violated in 20 structures by 2.90 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 - 7.1-11.7 Violated in 20 structures by 6.40 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 2.5-3.5 1085/1.8=76, 2.9/325=70...(7) H GLN 82 - HG3 GLU 85 far 10 100 10 - 5.0-6.7 H GLU 114 - HG3 GLU 85 far 0 76 0 - 6.9-10.4 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 - 7.7-11.1 Violated in 20 structures by 5.14 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 99 3.5-4.3 1085=75, 3037/1.8=62...(6) H GLN 82 + HG2 GLU 81 OK 54 60 100 91 2.4-3.2 1062/3.0=54, 2914/1.8=36...(8) H GLU 85 - HG2 GLU 81 far 0 58 0 - 6.1-7.0 H GLN 82 - HG2 GLU 85 far 0 97 0 - 6.5-8.0 Violated in 0 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 - 7.7-8.4 Violated in 20 structures by 3.80 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.84: * H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.3 3.5=100 H GLN 82 + QB GLU 85 OK 54 100 100 54 4.6-5.1 ~385=22, ~1086=12...(6) H GLU 114 - QB GLU 85 far 0 90 0 - 7.2-7.6 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 = 0.21: H GLU 113 + QB GLU 85 OK 21 100 100 21 5.1-5.6 1274/2275=12...(3) H GLY 110 - QB GLU 85 far 0 99 0 - 9.6-10.3 Violated in 20 structures by 0.60 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 2.8-2.9 2.9=100 H GLN 82 - HA GLU 85 far 0 100 0 - 7.2-7.6 H GLU 114 - HA GLU 85 far 0 76 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + HA GLU 85 OK 100 100 100 100 3.1-3.3 372=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 2.5-2.6 3.0=100 HB3 LEU 89 + HA LEU 86 OK 92 100 100 92 3.8-4.4 1886=52, 1.8/1888=49...(6) HB3 LEU 65 - HA LEU 386 far 0 89 0 - 9.2-9.4 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 9.8-10.6 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 2.3-2.5 3.2=100 ?HB3 LEU 73 - HB3 LEU 86 lone 9 92 70 14 4.9-5.3 343/1.8=8, 1932/3065=6 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.3 3.2=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.4-7.5 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.5-9.2 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 9 assignments used, quality = 0.00: QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.1-6.2 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 6.4-8.2 QD1 LEU 87 - QD2 LEU 86 far 0 99 0 - 6.5-6.6 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 6.8-8.3 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 6.9-7.2 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.4-10.2 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 8.7-9.0 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.7-11.6 Violated in 20 structures by 1.99 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 43 54 100 79 1.9-4.0 2.5/3546=21, ~4007=17...(16) HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.2-6.6 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 5.3-7.0 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 5.8-6.5 HG2 ARG 123 - QD2 LEU 122 far 0 72 0 - 6.0-8.5 HG LEU 87 - QD2 LEU 86 far 0 100 0 - 6.1-6.3 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 6.3-8.6 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 7.1-7.6 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 7.5-10.1 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 7.9-9.2 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 8.8-9.1 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 9.0-9.6 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 4 assignments used, quality = 1.00: * HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.2-2.3 3.2=100 HB3 LEU 89 - QD2 LEU 86 far 7 99 8 - 4.8-5.2 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.9-10.2 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: HG2 GLU 41 - QD2 LEU 86 far 14 97 15 - 4.7-7.4 QG GLU 125 - QD2 LEU 122 poor 9 78 55 20 3.4-10.1 2753=9, 2.5/3512=5...(4) HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 5.3-14.3 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 5.4-6.5 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 6.2-6.5 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 6.9-7.8 HB2 LEU 87 - QD2 LEU 86 far 0 78 0 - 7.1-7.2 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 8.6-8.9 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 9.7-11.1 Violated in 18 structures by 0.67 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.3-2.5 3.2=100 ?HB3 LEU 73 - QD1 LEU 86 lone 13 84 100 16 2.6-3.2 1781/3068=10, 3170/3.2=4 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.7-7.1 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 9.9-10.4 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 9 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 84 - QD1 LEU 386 far 0 99 0 - 5.2-7.6 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 5.4-5.7 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 5.8-6.2 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.2-7.9 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.0-8.1 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 7.1-7.4 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 7.2-8.6 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 98 2.1-2.4 3.2=75, 342/2.1=40...(19) QE MET 83 + QD1 LEU 86 OK 68 100 90 76 4.2-4.6 2937/3068=33...(8) HG2 ARG 78 + QD1 LEU 86 OK 63 100 93 69 3.8-4.6 3.0/3060=30, 3.0/2801=23...(10) HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 5.8-6.2 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 6.0-6.5 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 6.4-7.1 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 7.2-8.6 QE MET 83 - QD1 LEU 386 far 0 100 0 - 7.5-8.1 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.5-7.8 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 8.9-9.4 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.93: * HG3 MET 83 + QD1 LEU 86 OK 93 99 100 94 3.0-3.5 3.9/3062=56...(9) QB GLN 71 - QD1 LEU 86 far 0 90 0 - 7.4-7.7 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 8.4-8.9 QG GLU 90 - QD1 LEU 86 far 0 89 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.46: HG2 PRO 40 + QD1 LEU 86 OK 46 98 98 48 5.4-5.5 221/225=28, 2.2/3059=27 HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 6.1-7.6 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.9-7.3 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 8.2-9.3 HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 9.9-10.7 Violated in 20 structures by 1.39 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.92: * HG2 MET 83 + QD1 LEU 86 OK 72 73 100 98 3.2-3.8 1.8/3056=88, 3.9/3062=67...(7) HD3 ARG 44 + QD1 LEU 86 OK 70 97 100 73 4.8-5.5 186/194=43, 1836/1355=34 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 6.2-6.4 HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 7.5-8.2 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 4.00 A): 3 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + QD1 LEU 86 OK 81 83 100 98 1.9-4.1 1.8/3060=76, 2801=56...(12) QB PRO 40 + QD1 LEU 86 OK 74 90 100 82 3.8-4.2 2.2/3057=69, 1567/225=35 HB3 TRP 72 + QD1 LEU 86 OK 40 97 55 75 5.0-5.6 3.9/225=47, 5.3/1355=30...(4) HA ARG 44 - QD1 LEU 86 far 0 85 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.65: HD2 ARG 78 + QD1 LEU 86 OK 65 68 100 95 1.9-3.4 1.8/2801=59, 2809=45...(12) HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.6-7.0 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 7.4-8.1 HE2 LYS 80 - QD1 LEU 386 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 73 + QD1 LEU 86 OK 95 100 100 95 1.8-1.9 2650=68, 1783/3068=61...(15) HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 9.1-9.3 HA LEU 73 - QD1 LEU 386 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.87: * HA MET 83 + QD1 LEU 86 OK 87 90 100 97 1.9-2.3 2975/2.1=52...(9) HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 6.8-7.1 HA MET 83 - QD1 LEU 386 far 0 90 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 10 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 - 7.3-7.4 QE MET 83 - HB3 LEU 86 far 0 100 0 - 7.4-7.7 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.6-8.4 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 7.7-9.7 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 8.3-9.1 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 9.5-9.9 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 8 assignments used, quality = 0.95: * HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 3.0-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.9-5.2 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 6.7-7.8 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 7.4-10.2 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 7.7-9.7 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 8.0-8.3 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 8.3-9.4 HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 9.5-9.9 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 2.3-3.6 3068/3.2=61, 1782/1.8=53...(18) QD2 LEU 73 - HB3 LEU 386 far 0 83 0 - 6.7-7.8 Violated in 0 structures by 0.00 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 3.9-4.7 3068/2.1=97...(19) QD2 LEU 73 - HG LEU 386 far 0 100 0 - 7.2-8.4 Violated in 1 structures by 0.01 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QD1 LEU 384 OK 95 100 95 100 2.3-5.0 2.1/2997=75...(28) QD2 LEU 73 + QD1 LEU 84 OK 22 100 28 82 4.6-7.0 2973/8316=43...(14) Violated in 15 structures by 0.56 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QD1 LEU 86 OK 97 100 100 97 1.9-2.6 1783/3061=33...(21) QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.73: * HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 LEU 86 lone 3 81 30 10 4.5-4.9 3053/3.2=5, 3170=3, 853/1912=2 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 86 + HB3 LEU 86 OK 100 100 100 100 3.5-3.6 4.0=100 HD1 TRP 72 + HB3 LEU 86 OK 87 90 100 96 4.4-4.8 225/3.2=52, 224/3.2=50...(9) HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 8.5-8.7 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 9.6-9.8 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 5 assignments used, quality = 0.99: HH2 TRP 72 + HB3 LEU 86 OK 96 97 100 100 4.1-4.4 207/3065=59, 2.5/191=48...(15) HZ2 TRP 72 + HB3 LEU 86 OK 78 78 100 100 2.1-2.3 194/3.2=59, 193/3.2=58...(14) QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.3-7.6 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 8.6-8.9 HH2 TRP 72 - HB3 LEU 386 far 0 97 0 - 9.1-9.5 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 4 assignments used, quality = 0.97: * H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.3-2.4 4.0=98, 1096/1.8=80...(19) HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 5.9-6.3 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 8.0-8.1 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 9.9-10.3 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 5 assignments used, quality = 0.99: HZ2 TRP 72 + HB2 LEU 86 OK 93 93 100 100 3.3-3.7 194/3.2=74, 193/3.2=73...(20) HH2 TRP 72 + HB2 LEU 86 OK 85 85 100 100 4.6-5.0 ~194=48, ~193=47...(20) QE PHE 47 - HB2 LEU 86 far 0 97 0 - 7.8-8.4 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.1-8.3 HH2 TRP 72 - HB2 LEU 386 far 0 85 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 2.4-2.7 1098/2.1=64, 1099/2.1=62...(13) HD1 TRP 72 - HG LEU 86 far 0 90 0 - 5.8-6.2 HZ PHE 47 - HG LEU 386 far 0 95 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + HG LEU 86 OK 100 100 100 100 4.5-4.6 1105/2.1=82, 359/3075=75...(8) Violated in 20 structures by 0.08 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 86 + QD2 LEU 86 OK 100 100 100 100 3.6-3.8 1098=98, 3075/2.1=70...(13) HD1 TRP 72 + QD2 LEU 86 OK 87 90 100 96 2.9-3.4 224=58, 225/2.1=54...(8) HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 8.7-9.0 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 9.9-10.2 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 7 assignments used, quality = 0.96: HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 3.5-3.8 193=85, 194/2.1=66...(15) H ARG 103 + QD2 LEU 122 OK 44 54 100 82 4.5-5.3 3994/2.1=26, 240/3546=26...(10) HH2 TRP 72 - QD2 LEU 86 far 11 85 13 - 5.5-5.8 ! H ILE 100 - QD2 LEU 122 far 0 63 0 - 5.9-6.8 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 7.9-8.2 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 8.8-9.0 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.1-5.7 H ARG 124 - QD2 LEU 122 far 0 78 0 - 5.5-5.9 H ARG 78 - QD2 LEU 86 far 0 73 0 - 6.9-7.6 H ARG 108 - QD2 LEU 122 far 0 68 0 - 8.4-9.5 Violated in 20 structures by 1.27 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 3.4-3.8 1099=97, 3075/2.1=74...(15) HD1 TRP 72 + QD1 LEU 86 OK 90 90 100 99 3.3-3.9 225=75, 224/2.1=55...(14) HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.9-9.1 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 9.0-9.2 H LEU 86 - QD1 LEU 386 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: * HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 3.8-4.1 193/2.1=83, 198/3068=74...(18) H TRP 72 + QD1 LEU 86 OK 85 97 100 87 5.8-6.0 1341/3068=57, 6.0/225=37...(6) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 7.3-7.6 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + QD1 LEU 86 OK 100 100 100 100 4.2-4.4 1105/2.1=92, 3076/2.1=84...(7) H LEU 87 - QD1 LEU 386 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HB3 LEU 86 OK 100 100 100 100 3.1-3.3 4.6=93, 3084/1.8=84...(9) H LEU 87 - HB3 LEU 386 far 0 100 0 - 9.4-9.7 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 2.4-2.5 4.6=77, 3083/1.8=70...(12) H LEU 87 - HB2 LEU 386 far 0 100 0 - 8.8-9.2 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 = 0.98: HZ2 TRP 72 + HA LEU 86 OK 94 98 100 96 3.6-3.8 193/827=43, 194/4.0=34...(15) * H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 2.9=100 H ILE 100 - HA ARG 103 far 0 67 0 - 7.5-7.7 QE PHE 47 - HA LEU 386 far 0 95 0 - 8.4-8.4 QE PHE 47 - HA LEU 86 far 0 95 0 - 9.2-9.7 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 - 6.0-6.3 HZ PHE 47 - HA LEU 386 far 0 95 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.46: H GLU 90 + HA LEU 86 OK 46 73 65 95 5.6-5.9 408=69, 412/3088=49...(5) Violated in 20 structures by 1.45 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 3.9-4.0 366/3.6=53, 1131/1886=53...(6) H GLN 101 - HA ARG 103 far 0 47 0 - 7.0-7.2 H GLY 127 - HA ARG 103 far 0 34 0 - 7.6-21.9 H SER 79 - HA LEU 86 far 0 78 0 - 9.0-9.5 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 = 0.99: HE3 TRP 72 + QD2 LEU 387 OK 97 99 100 99 3.7-4.2 2.5/215=60, 209/2.1=59...(10) HZ3 TRP 72 + QD2 LEU 387 OK 78 78 100 99 2.3-2.8 215=69, 216/2.1=49...(13) HZ3 TRP 72 - QD2 LEU 87 far 4 78 5 - 5.2-5.6 HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 3 out of 5 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 387 OK 97 100 100 97 2.6-2.9 204=53, 2.4/215=47...(14) HH2 TRP 72 + QD2 LEU 87 OK 88 100 100 88 4.0-4.4 204=47, 120/3.9=33...(12) QE PHE 47 + QD2 LEU 387 OK 54 65 100 82 3.5-3.8 ~296=30, ~8274=25...(13) QE PHE 47 - QD2 LEU 87 far 0 65 0 - 6.0-6.4 H GLU 67 - QD2 LEU 387 far 0 99 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 87 + QD2 LEU 87 OK 96 97 100 100 3.2-3.3 1104/2.1=68, 3100/2.1=60...(16) H LEU 87 + QD2 LEU 387 OK 92 97 100 95 4.1-4.4 1106=44, 2.9/847=30...(18) 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 0 100 0 - 6.6-6.7 H GLU 90 - QD2 LEU 387 far 0 100 0 - 7.0-7.3 Violated in 20 structures by 1.17 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.38 A): 2 out of 2 assignments used, quality = 0.99: * H VAL 88 + QD2 LEU 87 OK 97 97 100 100 4.1-4.1 1123/2.1=81, 1119/3.2=68...(11) H VAL 88 + QD2 LEU 387 OK 52 97 60 89 5.7-6.1 3.5/847=35, 364/1106=33...(8) Violated in 0 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 5 out of 7 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 387 OK 97 97 100 100 3.4-3.7 2.4/216=57, 207/8186=57...(15) HH2 TRP 72 + QD1 LEU 87 OK 91 97 100 94 5.0-5.3 120/3.9=56, 205=47...(7) QE PHE 47 + QD1 LEU 387 OK 84 85 100 99 1.9-2.1 2.2/8274=69, ~296=53...(20) HZ2 TRP 72 + QD1 LEU 387 OK 74 76 100 97 5.2-5.5 198/8186=45, 2.5/205=40...(11) HZ2 TRP 72 + QD1 LEU 87 OK 68 76 100 90 5.4-5.7 121/348=39, 2.5/205=37...(8) H GLU 67 - QD1 LEU 387 far 0 100 0 - 7.2-7.3 QE PHE 47 - QD1 LEU 87 far 0 85 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.3-3.4 1104=99, 3100/2.1=69...(16) H LEU 87 - QD1 LEU 387 far 0 100 0 - 6.2-6.6 H ARG 46 - QD1 LEU 387 far 0 60 0 - 9.3-9.5 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 5.4-5.6 2.9/3123=87, 3.4/3117=85...(11) H CYS 49 - QD1 LEU 387 far 0 100 0 - 8.0-8.4 H LEU 84 - QD1 LEU 387 far 0 89 0 - 8.7-9.1 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 2.3-2.5 1123=97, 364/1104=75...(19) H VAL 88 - QD1 LEU 387 far 0 97 0 - 7.7-8.1 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 = 1.00: H LEU 86 + HG LEU 87 OK 99 100 100 99 3.9-4.1 359/3100=67, 1097/2.1=47...(12) HZ PHE 47 + HG LEU 387 OK 91 92 100 99 4.4-4.5 296=91, 3105/3.0=53...(11) H LEU 86 - HG LEU 387 far 0 100 0 - 9.3-9.7 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 9.3-9.7 HZ PHE 47 - HG LEU 87 far 0 92 0 - 9.6-10.2 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 1.9-1.9 1104/2.1=77, 2.9/347=63...(17) H LEU 87 - HG LEU 387 far 0 100 0 - 7.2-7.6 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 2.5-2.6 1123/2.1=92, 1119/3.0=84...(14) H VAL 88 - HG LEU 387 far 0 97 0 - 9.0-9.4 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 5.4-5.5 359/4.1=77, 377/3.0=64...(5) HZ PHE 47 + HB3 LEU 387 OK 92 92 100 100 5.6-5.6 3105/1.8=82, 296/3.0=79...(8) HZ PHE 47 - HB3 LEU 87 far 0 92 0 - 7.1-7.7 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.2-8.6 H LEU 86 - HB3 LEU 387 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 88 + HB3 LEU 87 OK 100 100 100 100 4.1-4.1 4.7=89, 3107/1.8=81...(8) H VAL 88 - HB3 LEU 387 far 0 100 0 - 7.0-7.4 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 6 assignments used, quality = 0.76: HZ PHE 47 + HB2 LEU 387 OK 76 78 100 97 4.2-4.3 296/3.0=64, 321/4.6=40...(9) H LEU 86 - HB2 LEU 87 far 0 96 0 - 6.3-6.4 HZ PHE 47 - HB2 LEU 87 far 0 78 0 - 7.6-8.4 H LEU 86 - HB2 LEU 387 far 0 96 0 - 8.9-9.4 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 9.5-9.9 HD1 TRP 72 - HB2 LEU 387 far 0 71 0 - 10.0-10.3 Violated in 0 structures by 0.00 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 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 88 + HB2 LEU 87 OK 100 100 100 100 3.8-3.9 1119/1.8=89, 4.7=81...(9) H VAL 88 - HB2 LEU 387 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.7-2.7 4.1=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 5.8-6.2 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 11 assignments used, quality = 1.00: * QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 84 + QD2 LEU 87 OK 40 100 50 81 2.8-5.1 2997/3110=32...(13) ?HB3 LEU 73 - QD2 LEU 387 far 14 95 15 - 4.0-4.3 QD1 LEU 87 - QD2 LEU 387 far 0 100 0 - 4.2-4.7 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 4.8-7.3 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 7.0-7.6 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 7.6-9.0 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 7.7-8.4 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 9.0-11.2 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 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 87 + QD2 LEU 387 OK 90 100 100 90 3.9-4.4 2.1/3116=28, 3127=26...(21) HG LEU 84 + QD2 LEU 87 OK 46 92 60 83 3.4-5.4 2993/3110=27...(9) HG LEU 84 - QD2 LEU 387 far 0 92 0 - 5.9-7.5 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 6.3-6.4 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 6.4-6.7 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 7.3-8.0 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 7.9-8.1 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 9.2-9.7 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 9.2-9.5 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.5-2.7 3.2=100 HB2 LEU 87 + QD2 LEU 387 OK 96 100 100 96 3.4-4.0 354=34, 3.0/847=29...(21) HB VAL 88 - QD2 LEU 87 far 0 100 0 - 5.7-5.8 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 7.6-8.0 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 3 out of 16 assignments used, quality = 1.00: QB LEU 84 + QD2 LEU 87 OK 98 100 100 98 3.8-4.2 3117/2.1=62...(19) HB2 LEU 86 + QD2 LEU 87 OK 62 98 100 64 4.3-4.6 342/2.1=25, 8272/2.1=19...(7) HB2 LEU 86 + QD2 LEU 387 OK 36 98 73 51 4.4-4.7 1782/8187=13...(9) QB LEU 84 - QD2 LEU 387 far 0 100 0 - 6.3-6.9 QE MET 83 - QD2 LEU 387 far 0 87 0 - 6.5-7.0 QE MET 83 - QD2 LEU 87 far 0 87 0 - 6.8-7.2 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 7.3-8.0 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 7.7-8.1 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 8.0-9.4 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 8.3-9.8 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 8.9-9.7 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 8.9-9.5 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 8.9-9.6 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 9.2-9.5 Violated in 20 structures by 0.48 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 77 100 90 86 4.2-4.7 3111/2.1=22, 3113/3.2=17...(19) HG LEU 65 - QD1 LEU 387 far 0 63 0 - 6.1-7.1 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 = 0.99: QB LEU 84 + QD1 LEU 87 OK 99 100 100 99 3.6-4.0 2.5/3123=51, 322=50...(20) HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 5.3-5.4 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 6.1-6.6 HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 6.4-6.8 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.5-8.2 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 8.0-8.2 QE MET 83 - QD1 LEU 387 far 0 87 0 - 8.2-8.7 QE MET 83 - QD1 LEU 87 far 0 87 0 - 8.4-8.6 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 8.5-9.2 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 9.3-9.6 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 9.6-10.8 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 9.6-10.9 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 9.7-10.1 Violated in 20 structures by 0.72 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 36 92 48 83 4.4-6.2 812/3123=30...(9) HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.0-6.5 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 6.1-6.6 HG LEU 87 - QD1 LEU 387 far 0 100 0 - 6.3-6.8 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 6.9-7.0 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 8.4-8.7 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 8.4-10.1 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 9.3-9.6 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 4 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-2.2 3.2=100 HB VAL 88 + QD1 LEU 87 OK 79 97 100 81 3.5-3.8 4.0/1123=36...(8) HB2 LEU 87 - QD1 LEU 387 far 5 99 5 - 4.9-5.6 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 3.1-3.4 2.5/3117=65, 318=50...(14) HA LEU 84 - QD1 LEU 387 far 0 100 0 - 7.4-8.1 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 7.7-7.9 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 8.7-9.3 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 9.2-9.5 Violated in 1 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 2.1-2.5 3123/2.1=86, 3128/2.1=60...(16) HA LEU 84 + QD2 LEU 387 OK 80 100 100 81 4.8-5.5 3123/3116=32...(9) HA LEU 45 - QD2 LEU 387 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 387 OK 99 99 100 100 3.1-3.7 8278=99, 8277/2.1=99...(21) QD1 LEU 73 + HG LEU 87 OK 21 99 25 84 5.9-6.5 2.1/3132=35...(8) QD2 LEU 62 - HG LEU 387 far 0 96 0 - 9.4-10.3 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 21 100 23 93 4.0-6.1 2997/8278=42, ~3117=28...(14) QD1 LEU 87 - HG LEU 387 far 0 100 0 - 6.3-6.8 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 6.8-9.7 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 7.4-7.6 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 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 OK 96 100 100 97 3.9-4.4 3116/2.1=38, 3111=38...(20) HG LEU 65 - HG LEU 387 far 0 63 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 87 OK 100 100 100 100 2.5-2.8 3123/2.1=93, 3131/3.0=64...(18) HA LEU 84 - HG LEU 387 far 0 100 0 - 7.5-8.2 HA LYS 80 - HG LEU 87 far 0 73 0 - 8.9-9.9 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 3 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 8.0-9.1 Violated in 20 structures by 3.55 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 387 OK 100 100 100 100 4.4-4.7 8277/3.2=93, 8278/3.0=89...(18) QD1 LEU 73 + HB2 LEU 87 OK 82 100 100 82 5.9-6.3 8280/3113=40...(6) HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 9.9-10.3 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 10.0-10.8 Violated in 0 structures by 0.00 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 99 5.3-5.6 3123/3.2=68, 3128/3.0=59...(11) HA LEU 84 - HB2 LEU 387 far 0 97 0 - 7.4-8.2 HA ARG 66 - HB2 LEU 387 far 0 65 0 - 8.4-8.5 Violated in 20 structures by 1.08 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 3.7-4.3 8184=99, 2.1/8278=94...(17) QD2 LEU 73 + HG LEU 87 OK 90 100 100 90 4.2-4.5 1102/3100=28...(11) 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 4 assignments used, quality = 1.00: * QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 6.2-6.5 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.5-8.3 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.8-14.2 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 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 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 - 6.5-6.8 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.6-8.2 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: ! QB LEU 84 - HA VAL 88 far 0 81 0 - 6.1-6.4 HG LEU 89 - HA VAL 88 far 0 100 0 - 7.0-7.8 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.4-7.5 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 9.2-9.7 Violated in 20 structures by 1.27 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 5.5-5.6 ~3794=50, ~3777=46...(17) QB ARG 66 - HA VAL 388 far 0 85 0 - 6.3-6.5 QB ALA 61 - HA VAL 388 far 0 95 0 - 7.7-8.3 Violated in 20 structures by 0.88 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 65 + HA VAL 388 OK 95 97 100 99 3.6-3.8 291/88=66, 319/95=66...(8) HG2 ARG 44 - HA VAL 388 far 0 89 0 - 9.5-10.1 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 9.9-10.4 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 4 assignments used, quality = 0.95: QD1 LEU 73 + HA VAL 388 OK 81 90 100 90 5.5-5.9 1124/3.0=62, 3148/676=39...(5) QD2 LEU 62 + HA VAL 388 OK 72 97 75 100 6.3-7.3 2262/3.2=90, ~8300=61...(10) QD1 LEU 73 - HA VAL 88 far 0 90 0 - 9.3-9.6 Violated in 20 structures by 0.21 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 - 4.6-4.8 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 7.8-8.3 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 - 6.2-6.2 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 9.2-10.8 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 9.3-9.9 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 = 0.98: QG ARG 66 + QG2 VAL 388 OK 98 99 100 100 4.4-4.6 2.1/2425=61, 2411=58...(13) QG ARG 48 - QG2 VAL 388 far 0 85 0 - 5.8-6.7 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 7.1-7.5 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.1-7.3 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 8.7-9.1 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 9.4-10.2 Violated in 20 structures by 0.99 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 2 out of 4 assignments used, quality = 0.97: QB ARG 66 + QG2 VAL 388 OK 94 95 100 100 3.2-3.3 3147/2.1=61, 2.5/8234=60...(14) HG3 PRO 112 + QG2 VAL 88 OK 47 68 75 92 4.2-4.8 3777/2.1=36, 3778=28...(11) HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.8-5.2 HG LEU 84 - QG2 VAL 88 far 0 60 0 - 4.9-6.0 Violated in 15 structures by 0.03 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 9 assignments used, quality = 0.92: QB GLU 76 + QG1 VAL 77 OK 72 77 100 94 3.3-3.7 2.5/2779=34, 4.0/2763=31...(11) HB2 LEU 65 + QG1 VAL 388 OK 71 78 100 91 2.3-2.5 1.8/2364=46, 3.2/8282=40...(9) QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.2-6.7 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.3-8.4 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 7.3-7.4 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.1-8.6 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.8-9.2 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.4-9.7 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.99: QB ARG 66 + QG1 VAL 388 OK 99 100 100 100 3.6-3.7 2426=57, 2425/2.1=50...(18) HG2 GLN 91 - QG1 VAL 88 far 2 87 3 - 4.6-4.9 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 8.0-8.2 HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 9.0-10.4 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 10.0-10.2 Violated in 20 structures by 0.44 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 62 + QG2 VAL 388 OK 75 100 75 100 5.1-6.0 8196/2.1=85, ~8300=46...(12) QD1 LEU 73 + QG2 VAL 388 OK 66 99 100 67 3.8-4.2 1124/1121=33...(5) QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 8.0-8.4 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 9.7-10.0 Violated in 11 structures by 0.04 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 - 5.3-6.0 Violated in 20 structures by 1.95 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.97: HA CYS 69 + QG2 VAL 388 OK 91 92 100 99 4.9-5.1 3.0/8232=64, 3.0/2561=54...(10) HB2 PHE 92 + QG2 VAL 88 OK 71 100 100 71 5.1-5.2 1158/1160=41, 473/4.2=34 HD2 ARG 66 - QG2 VAL 388 far 5 96 5 - 5.4-6.5 Violated in 20 structures by 0.51 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.93: * HA GLU 85 + QG2 VAL 88 OK 93 100 100 93 2.1-2.5 3032/2.1=66...(6) HA ALA 63 - QG2 VAL 388 far 0 63 0 - 6.3-6.6 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 6.6-6.8 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 4 89 65 8 2.4-6.9 ~582=4, 2.5/586=3 H ARG 70 - HB VAL 388 far 0 96 0 - 8.0-8.3 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.8-21.0 H ALA 115 - HB VAL 88 far 0 100 0 - 9.8-10.0 Violated in 17 structures by 1.05 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 1.8-1.8 88=91, 2.2/95=67...(12) H LEU 86 - HA VAL 88 far 0 100 0 - 6.6-6.7 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 6 assignments used, quality = 1.00: QE PHE 47 + HA VAL 388 OK 100 100 100 100 2.9-3.1 95=96, 2.2/88=85...(15) HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.0-7.3 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 7.1-7.4 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.2-7.4 H GLU 67 - HA VAL 388 far 0 87 0 - 8.2-8.4 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 9.4-9.7 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 3.3-3.5 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 - 7.9-8.2 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 3.9-4.0 413/3155=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 2.9-3.0 4.4=100 H LEU 68 - HB VAL 388 far 0 90 0 - 8.1-8.5 H ALA 116 - HB VAL 88 far 0 76 0 - 9.7-10.2 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 2.3-2.3 4.0=93, 3161/2.1=82...(11) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: * H VAL 88 + QG2 VAL 88 OK 92 92 100 100 2.4-2.7 1121=92, 2.9/676=55...(14) 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 3.1-3.4 944=97, 3.0/8234=80...(15) Violated in 0 structures by 0.00 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 2 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 73 100 62 4.9-5.2 4.4/8235=33...(4) 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 3.2-3.3 4.2=82, 3159/2.1=59...(14) H LEU 68 - QG1 VAL 388 far 0 90 0 - 6.0-6.2 H SER 79 - QG1 VAL 77 far 0 95 0 - 7.1-7.3 H ALA 116 - QG1 VAL 88 far 0 76 0 - 7.2-7.4 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 3.7-3.7 1122=76, 3161/2.1=76...(15) Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.92: * HB2 PHE 92 + HA LEU 89 OK 92 100 100 92 3.6-4.0 3185/856=54, 2.7/3192=45...(6) HD2 ARG 66 - HA GLN 382 far 0 67 0 - 8.0-10.9 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 8.9-9.5 Violated in 2 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 84 +?HB3 LEU 373 OK 47 51 100 92 2.6-4.3 2.5/2999=88, 3067/1781=37 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 6.0-6.1 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 6.5-6.8 QD2 LEU 45 - HB3 LEU 89 far 0 96 0 - 7.7-10.7 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 8.6-8.9 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 2 out of 12 assignments used, quality = 0.97: * HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.3-2.6 3.0=100 QB LEU 84 +?HB3 LEU 373 OK 31 45 70 99 4.7-5.7 2999=98, 2938/1781=37 HB2 LEU 86 -?HB3 LEU 73 poor 8 35 100 23 4.5-4.9 1782/1781=11...(3) HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.1-6.6 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 7.7-8.3 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 5.9-9.5 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 8.9-9.8 HG2 PRO 40 - HB3 LEU 89 far 0 100 0 - 9.2-10.4 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 - 5.7-6.3 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 8.0-8.3 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 8.1-9.2 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 4 assignments used, quality = 1.00: * HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.8-7.6 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 9.5-10.2 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 9.8-11.3 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 5 assignments used, quality = 1.00: * QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 6.9-7.8 QD2 LEU 45 - HG LEU 89 far 0 96 0 - 7.3-10.3 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.5-8.2 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 9.6-10.8 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 5 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 - 6.3-11.0 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.8-9.3 HG2 PRO 40 - HG LEU 89 far 0 97 0 - 8.6-10.4 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.7-9.3 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 = 0.82: QD2 LEU 62 + HA LEU 389 OK 82 100 100 82 5.0-5.4 1133/3.0=56...(4) QD1 LEU 73 - HA GLN 382 far 0 77 0 - 7.1-8.4 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 8.7-9.2 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 9.1-9.6 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.9-10.3 Violated in 20 structures by 0.43 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.2=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 6.0-7.5 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 7.5-8.7 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 7.5-10.1 HB3 LEU 89 - QD1 LEU 45 far 0 60 0 - 8.2-10.5 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 14 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 2.0-3.2 3.1=93, 3.0/749=37...(15) HG3 PRO 109 - QD1 LEU 89 lone 4 96 23 20 3.7-5.4 1262/3194=10, 3183/2.1=7 HB3 ARG 108 - QD1 LEU 45 far 0 33 0 - 5.3-8.0 HB2 ARG 108 - QD1 LEU 45 far 0 33 0 - 6.7-8.9 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 7.1-8.2 HG LEU 89 - QD1 LEU 45 far 0 60 0 - 7.4-9.8 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.6-8.3 HB2 LEU 45 - QD1 LEU 89 far 0 85 0 - 7.7-10.6 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 7.9-10.7 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 8.6-9.0 HG3 PRO 109 - QD1 LEU 45 far 0 54 0 - 8.7-10.6 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 9.2-9.7 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 9.3-13.0 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 11 assignments used, quality = 0.96: * HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.3-3.1 3.2=100 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.1-8.9 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.2-8.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.6-7.8 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 6.8-10.0 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.7-10.2 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 7.9-10.3 HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 8.1-9.5 QB GLN 107 - QD1 LEU 45 far 0 42 0 - 8.6-9.8 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 9.0-11.9 HB2 LEU 89 - QD1 LEU 45 far 0 54 0 - 9.1-11.3 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 4 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 22 81 45 60 2.7-5.5 2.1/3270=19, 3266=13...(10) QD1 LEU 45 - HG LEU 89 far 0 100 0 - 7.4-9.8 HG LEU 73 - HG LEU 89 far 0 65 0 - 10.0-11.2 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 11 assignments used, quality = 0.96: * HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.2-2.6 3.2=100 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.5-9.2 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.7-6.5 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.6-7.2 HG2 PRO 40 - QD2 LEU 89 far 0 97 0 - 6.6-10.3 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.0-10.4 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.1-9.4 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.6-11.2 HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 8.6-11.6 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 8.8-11.5 QB GLN 107 - QD2 LEU 45 far 0 77 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 15 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 2.4-3.2 3.1=77, 1.8/1942=35...(13) HG3 PRO 109 + QD2 LEU 89 OK 22 96 80 29 3.7-4.7 1682/1680=12...(4) HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.4-8.2 HB3 ARG 108 - QD2 LEU 45 far 0 62 0 - 6.6-9.8 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.1-8.4 HG LEU 89 - QD2 LEU 45 far 0 98 0 - 7.3-10.3 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 7.7-10.0 HB2 ARG 108 - QD2 LEU 45 far 0 62 0 - 7.8-10.4 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 8.0-9.0 HB2 LEU 45 - QD2 LEU 89 far 0 85 0 - 8.2-11.0 HG3 PRO 109 - QD2 LEU 45 far 0 92 0 - 9.0-11.6 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 9.1-9.4 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 9.5-13.4 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 7 assignments used, quality = 0.96: * HB3 LEU 89 + QD2 LEU 89 OK 96 100 100 96 2.2-3.2 3.2=82, 3.0/856=48...(7) HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 5.2-7.5 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 7.2-9.3 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 7.4-9.1 HB3 LEU 89 - QD2 LEU 45 far 0 98 0 - 7.7-10.7 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.9-12.0 Violated in 15 structures by 0.12 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.76: * HB2 PHE 92 + QD2 LEU 89 OK 76 100 78 98 4.3-6.8 2.7/3200=66, 3168/856=65...(9) HB2 CYS 49 - QD2 LEU 45 lone 0 83 95 0 2.8-5.8 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 8.2-10.0 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 9.7-12.5 Violated in 20 structures by 0.82 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: * H GLU 90 + HG LEU 89 OK 85 85 100 100 3.2-4.7 1145=83, 1144/3.0=78...(8) H GLY 94 - HG LEU 89 poor 11 98 23 49 5.9-8.0 1180/2.1=30...(3) H ALA 117 - HG LEU 89 far 0 99 0 - 9.4-11.1 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 4.3-4.6 5.3=93, 1131/3.0=92...(10) H ALA 116 - HG LEU 89 far 0 100 0 - 7.1-8.7 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 2.3-2.6 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 8.7-9.7 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 2.4-2.7 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.1-8.4 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 2.8-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 74 75 100 99 3.2-3.5 385=95, 1086/2.5=47...(8) H GLU 85 - HA LEU 89 far 0 96 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.9-7.4 H LEU 89 - HA GLN 82 far 0 83 0 - 8.3-8.7 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 3 assignments used, quality = 0.97: * QD PHE 92 + HA LEU 89 OK 97 98 100 99 3.3-3.7 2.7/3168=87, 3200/856=57...(8) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.4-7.9 H LEU 96 - HA LEU 89 far 0 68 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.94: * HA SER 111 + QD1 LEU 89 OK 94 96 100 98 3.2-4.4 3737=88, 2.9/3194=55...(7) HA SER 111 - QD1 LEU 45 far 0 54 0 - 8.9-11.4 Violated in 15 structures by 0.20 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.99: * H SER 111 + QD1 LEU 89 OK 99 100 100 99 3.7-4.7 2.9/3193=67, 3199/2.1=66...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 8.0-8.7 H SER 111 - QD1 LEU 45 far 0 61 0 - 8.5-10.6 H GLN 107 - QD1 LEU 45 far 0 59 0 - 8.7-9.7 Violated in 15 structures by 0.31 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.80: * H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.9-4.0 4.7=93, 1949/2.1=91...(12) H LEU 93 + QD1 LEU 89 OK 51 60 100 84 2.6-3.9 1175/3.2=35, 3197/2.1=33...(8) H LEU 45 - QD1 LEU 89 far 0 99 0 - 7.0-10.0 H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.3-10.6 H ALA 102 - QD1 LEU 89 far 0 76 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 89 + QD1 LEU 89 OK 100 100 100 100 4.0-4.2 3.0/859=71, 4.7=70...(9) H ALA 116 - QD1 LEU 89 poor 15 100 23 67 4.7-7.8 979/2.1=67 H GLN 101 - QD1 LEU 89 far 0 96 0 - 9.1-10.1 H GLN 59 - QD1 LEU 389 far 0 85 0 - 9.4-12.3 Violated in 1 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 2.3-4.4 690=83, 1949/2.1=72...(11) H LEU 93 + QD2 LEU 89 OK 61 83 83 90 2.7-5.5 444/3185=37, 1175/3.2=33...(10) H LEU 45 - QD2 LEU 89 far 0 100 0 - 7.4-10.2 H LEU 62 - QD2 LEU 389 far 0 99 0 - 8.0-10.5 Violated in 5 structures by 0.08 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.9-4.2 3.0/856=78, 1131/3184=66...(12) H ALA 116 + QD2 LEU 89 OK 73 100 78 94 4.8-6.9 979=65, 982/1680=48...(6) H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.1-11.4 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.3-12.0 H LEU 89 - QD2 LEU 45 far 0 98 0 - 9.8-12.6 Violated in 5 structures by 0.05 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: * H SER 111 + QD2 LEU 89 OK 99 100 100 99 2.8-3.9 3194/2.1=81, 566/1287=49...(8) H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.1-8.6 H SER 111 - QD2 LEU 45 far 0 98 0 - 8.5-11.8 H GLN 107 - QD2 LEU 45 far 0 97 0 - 9.0-10.9 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 3 assignments used, quality = 0.95: * QD PHE 92 + QD2 LEU 89 OK 95 97 100 97 2.4-5.2 2.7/3185=62, 145/1680=49...(13) H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.8-9.5 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 8.0-10.1 Violated in 5 structures by 0.26 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 3 100 3 - 5.4-6.9 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 2.2-2.9 3.5=100 HA GLU 90 - QG GLU 390 far 0 99 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 87 + QB GLU 90 OK 98 100 100 98 3.3-3.8 407/1143=78, 120/201=67 HA LEU 87 - QB GLU 390 far 0 100 0 - 7.3-7.9 HA GLU 41 - QB GLU 90 far 0 68 0 - 8.3-9.2 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 3 out of 6 assignments used, quality = 1.00: HH2 TRP 72 + QB GLU 90 OK 99 99 100 100 4.4-4.8 201=98, 2.5/188=88...(5) HZ2 TRP 72 + QB GLU 90 OK 70 71 100 99 4.7-5.2 2.5/201=88, 188=68...(5) QE PHE 47 + QB GLU 390 OK 37 81 100 46 5.4-5.6 425/1164=32, 98/4.0=20 QE PHE 47 - QB GLU 90 lone 0 81 28 1 6.1-6.9 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 6.9-7.2 HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 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 2.1-2.2 3.4=100 H GLY 94 + QB GLU 90 OK 39 90 100 43 5.0-5.4 430/1164=30, 3208/2.5=19 H GLU 90 - QB GLU 390 far 0 96 0 - 8.6-9.3 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 2.3-2.6 4.0=100 H GLN 91 - QB GLU 390 far 0 100 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 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 31 97 100 32 3.5-4.3 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 3 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 - 8.2-9.5 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 8.8-9.1 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 2.3-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 9.9-10.0 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 2.2-2.2 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 8.8-9.3 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 10.0-10.7 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 2.2-4.0 2.1/8296=97, ~8294=71...(9) QD1 LEU 87 + HG2 GLN 91 OK 46 85 100 54 5.0-5.4 3215/1.8=29, 3218/2.5=24 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.9-9.9 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 8.6-10.0 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 391 OK 100 100 100 100 2.0-2.3 8296=100, 8294/1.8=87...(8) HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 391 OK 100 100 100 100 1.9-3.1 2.1/3216=87, ~8296=73...(10) * QD1 LEU 87 + HG3 GLN 91 OK 56 95 98 61 6.0-6.2 3213/1.8=24, 3218/2.5=23...(4) QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.0-9.4 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HG3 GLN 391 OK 99 100 100 100 1.9-2.3 8296/1.8=89, 8294=72...(9) HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 391 OK 100 100 100 100 2.2-2.6 8296/2.5=95, 8294/2.5=91...(13) HG2 ARG 44 - QB GLN 391 far 0 99 0 - 7.5-8.2 HG2 ARG 44 - QB GLN 91 far 0 99 0 - 9.4-9.9 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 2.6-3.1 3219/2.5=76, 2.1/3217=73...(13) QD1 LEU 87 + QB GLN 91 OK 62 85 100 72 3.8-4.0 8274/288=29, 3215/2.5=26...(5) QD2 LEU 89 + QB GLN 91 OK 24 81 78 38 5.7-7.2 1170/3.9=24, 1154/3.4=18 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 8.3-9.0 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 8.4-9.6 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + HA GLN 391 OK 99 100 100 100 4.6-5.0 2401/3.5=64, 3230/5.0=52...(12) QD1 LEU 87 - HA GLN 91 far 11 85 13 - 6.0-6.3 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.3-8.2 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 9.8-11.7 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 10.0-10.8 Violated in 20 structures by 0.24 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 - 5.5-5.8 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.7-6.9 HA LEU 62 - HA GLN 391 far 0 65 0 - 9.3-9.6 HA LEU 45 - HA GLN 391 far 0 98 0 - 9.9-10.8 Violated in 20 structures by 1.37 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: HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 7.2-7.5 HA LEU 62 - HG2 GLN 391 far 0 100 0 - 7.5-8.2 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 7.8-8.3 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 8.0-8.7 HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 8.7-9.1 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 9.1-9.5 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.8-10.2 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.9-11.1 Violated in 20 structures by 0.57 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 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.2 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 3.8-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.9-3.2 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 4.2-4.6 8212/3.0=82, 8215/3.7=82...(13) 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 3.6-3.9 2.1/3230=92, 1171/2.9=61...(22) 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 2.2-2.4 8288=82, 2.1/3229=45...(23) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.3-8.0 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 7.0-7.2 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 8.2-8.4 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 9.8-10.1 Violated in 20 structures by 2.53 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 2.3-2.6 1716=62, 3.0/3241=48...(16) QG ARG 48 - HA PHE 392 far 0 92 0 - 7.8-9.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PHE 392 OK 99 99 100 100 3.2-3.3 8289/2.7=81, 8286/1.8=77...(13) QD2 LEU 89 + HB3 PHE 92 OK 66 76 98 89 2.9-5.6 3185/1.8=57, 3200/2.7=50...(5) QD1 LEU 87 + HB3 PHE 347 OK 25 47 100 54 5.4-5.6 304/2.7=28, 318/308=20 QD1 LEU 65 - HB3 PHE 47 far 2 64 3 - 5.4-7.6 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 7.0-7.3 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.5-10.1 QD2 LEU 89 - HB3 PHE 47 far 0 43 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 392 OK 100 100 100 100 1.9-2.0 8286=97, 8289/2.7=82...(16) QD2 LEU 89 + HB2 PHE 92 OK 70 90 78 100 4.3-6.8 3185=90, 856/3168=60...(9) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 8 assignments used, quality = 0.84: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 4.8-5.0 3232/3.0=73, ~3241=45...(11) * QB ALA 43 + HB3 PHE 47 OK 42 47 100 90 4.1-4.5 2504/2508=67...(7) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.9-8.4 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.8-9.7 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 9.0-9.3 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 9.3-9.7 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 65 + HB3 PHE 392 OK 99 99 100 100 5.8-6.1 3.2/8285=55, ~8286=55...(14) HB2 LEU 93 + HB3 PHE 92 OK 95 97 100 97 4.0-4.6 4.0/3246=63, ~3284=32...(12) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 4.5-4.8 677/4.0=74, 2505/2508=63...(9) HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 8.6-8.7 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.9-9.4 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 9.2-9.9 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.6-9.9 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 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 392 OK 97 97 100 100 3.6-4.1 8215/2.7=93, 3238/1.8=81...(14) HB3 ARG 44 + HB3 PHE 47 OK 39 48 100 81 5.0-5.5 3.0/1809=53, ~1810=50...(4) QD1 LEU 73 - HB3 PHE 47 lone 8 65 80 16 5.6-6.5 1926/308=14, 1151/1809=2 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 2.7-3.4 8212/1.8=94, 8215/2.7=92...(17) QD1 LEU 73 - HB2 PHE 392 far 0 99 0 - 9.6-10.0 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 4 assignments used, quality = 1.00: * QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.3-2.8 3.7=100 H LEU 96 + HA PHE 92 OK 64 87 100 73 4.8-5.0 3.7/3232=43, 445/3241=35...(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 - 7.5-7.9 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 1 assignment used, quality = 0.98: QD PHE 50 + HA PHE 392 OK 98 99 100 98 3.7-4.4 284/3230=69, 2.2/84=68...(5) Violated in 2 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.98: * H ALA 95 + HA PHE 92 OK 98 98 100 100 3.4-3.6 3.0/3232=77, 439/3.6=63...(10) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.7-7.9 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 - 6.6-6.9 H GLN 64 - HA PHE 392 far 0 99 0 - 8.4-8.6 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 2.3-2.3 2.7=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.4-6.5 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 9.6-10.3 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 = 0.87: H ALA 95 + HB3 PHE 92 OK 67 68 100 98 5.2-5.4 3241/3.0=55, 439/4.6=52...(7) * H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.3-2.4 4.0=100 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.6-8.8 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 9.7-10.8 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 3 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...(15) H LEU 62 - HB3 PHE 392 far 0 71 0 - 6.9-7.2 H GLN 64 - HB3 PHE 392 far 0 90 0 - 9.2-9.5 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 2.3-2.5 4.0=100 H PHE 92 - HB3 PHE 347 far 0 63 0 - 9.5-9.8 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 2.5-2.6 2.7=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.7-7.0 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.99: * 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 OK 67 71 100 94 5.5-5.8 186/2.7=45, 4.8/3238=39...(8) H GLN 64 - HB2 PHE 392 far 0 90 0 - 7.5-7.8 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 2.6-2.7 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 3 assignments used, quality = 1.00: * QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-2.5 3.2=100 QD1 LEU 89 + HB3 LEU 93 OK 49 71 100 69 3.5-4.3 396/1.8=24, 3263/3.0=17...(11) QD1 LEU 45 - HB3 LEU 93 far 0 60 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.98: * HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.4-3.2 3.2=100 QB ALA 115 + QD1 LEU 93 OK 63 78 100 81 1.8-3.4 3253/2.1=29, 1684/2.1=18...(16) HG LEU 62 - QD1 LEU 393 far 0 97 0 - 6.9-9.1 HB3 LEU 45 - QD1 LEU 93 far 0 99 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 4 assignments used, quality = 0.97: * HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-2.5 3.2=95, 3.0/881=47...(11) QB ALA 115 + QD2 LEU 93 OK 65 78 100 82 2.0-3.3 3252/2.1=24...(14) HG LEU 62 - QD2 LEU 393 far 0 97 0 - 7.8-9.4 HB3 LEU 45 - QD2 LEU 93 far 0 99 0 - 9.6-12.2 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 2.4-3.2 3.2=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.7-7.4 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 6.9-7.5 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 5 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 - 5.9-6.4 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 6.4-7.3 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.9-8.4 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 9.4-9.9 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 - 6.4-7.3 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 8.7-9.1 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 9.4-9.9 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 4.1-4.3 3318/3.2=93, 3261/3.0=84...(16) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 4.0-4.3 2.1/3261=95, 2.1/3330=65...(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 1.8-1.9 3318/881=63, 3332=52...(17) 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 - 8.3-10.8 HB3 LEU 65 - HG LEU 393 far 0 83 0 - 9.7-12.0 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 50 87 100 57 1.9-4.5 396/3.0=17, 3251/3.0=15...(11) ?HB3 LEU 73 - QG PRO 75 lone 3 94 48 6 4.5-4.8 1003/995=6 HG LEU 73 - QG PRO 75 far 0 96 0 - 6.4-7.0 QD1 LEU 45 - HG LEU 93 far 0 78 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 0 63 0 - 6.0-6.4 QD1 LEU 86 - QG PRO 375 far 0 63 0 - 7.4-8.5 Violated in 20 structures by 0.72 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 2.8-4.0 3318/2.1=99, 3261/389=66...(13) Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.95: * HG3 PRO 109 + QD2 LEU 93 OK 93 100 100 93 3.2-3.7 2.3/3276=57, 3270/2.1=50...(10) HG LEU 89 + QD2 LEU 93 OK 29 83 48 74 2.7-5.5 3270/2.1=26...(12) HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.3-10.1 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.5-8.5 HB2 LEU 45 - QD2 LEU 93 far 0 100 0 - 8.4-12.0 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.6-12.5 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 9.4-11.0 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 2.2-3.2 3.2=100 HB3 GLN 101 - QD2 LEU 93 far 8 83 10 - 4.8-6.3 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 5.3-7.2 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.5-6.8 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.6-8.8 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 8.0-10.6 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 9.2-10.0 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.98: * HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 5.1-5.7 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.4-8.2 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.7-9.6 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.0-11.2 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.1-10.3 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 6 assignments used, quality = 0.97: * HG2 GLN 101 + QD2 LEU 93 OK 92 100 100 92 3.1-4.4 3503/3318=54...(8) QG GLN 105 + QD2 LEU 93 OK 67 68 100 98 4.0-5.5 3599/2.1=58, 2.9/1342=43...(9) HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 6.8-9.1 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 8.4-8.9 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 9.3-12.0 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.95: * HG3 PRO 109 + QD1 LEU 93 OK 91 100 100 91 3.2-3.7 2.3/3275=50, 3266/2.1=46...(9) HG LEU 89 + QD1 LEU 93 OK 47 83 100 57 2.1-4.1 1145/1148=16...(9) HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.1-10.7 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 7.6-8.8 HB2 LEU 45 - QD1 LEU 93 far 0 100 0 - 8.3-12.0 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 8.5-10.7 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.0-13.5 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 9.5-10.5 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 2.1-2.4 3.2=88, 3.0/877=35...(12) HB VAL 104 - QD1 LEU 93 poor 7 78 33 28 3.8-5.6 4.6/3301=16, 3.9/3299=7...(4) HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.4-7.3 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 6.4-7.0 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.7-9.3 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.0-10.0 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 8.4-10.0 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.98: * HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.6-5.3 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.4-9.0 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.4-9.1 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 66 100 88 76 4.5-5.3 3269/2.1=38...(8) QG GLN 105 + QD1 LEU 93 OK 44 68 68 96 4.4-6.5 3599=46, 2.9/1224=43...(9) HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 6.4-9.0 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 7.4-8.7 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 8.6-10.8 Violated in 20 structures by 0.73 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + HA LEU 93 OK 100 100 100 100 4.5-4.7 8171/3.0=60, 1725/3.6=59...(14) Violated in 20 structures by 0.30 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.83: * HD3 PRO 109 + QD1 LEU 93 OK 83 87 100 95 4.5-4.9 3276/2.1=68, 2.3/3270=54...(9) Violated in 20 structures by 0.68 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 95 4.3-4.8 3275/2.1=72, 2.3/3266=60...(7) Violated in 20 structures by 0.45 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 2.8-3.4 ~1147=45, ~1148=42...(5) HA PHE 92 + HB2 LEU 93 OK 57 63 100 90 5.6-5.7 1716/8171=60, ~428=44...(6) HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 3 out of 9 assignments used, quality = 0.96: HA GLN 105 + QD2 LEU 93 OK 82 93 100 88 3.6-4.4 2.9/3295=40, ~3599=28...(8) * HA PRO 112 + QD2 LEU 93 OK 57 83 93 75 4.4-5.4 3279/2.1=28, 111/3290=24...(10) HA ALA 115 + QD2 LEU 93 OK 41 76 68 81 4.0-5.7 2.1/3253=34...(9) HA LEU 89 - QD2 LEU 93 poor 17 73 38 60 4.6-5.8 3.6/1147=43, 4.3/3266=10...(6) QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.8-7.3 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.9-7.6 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.2-18.3 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 9.3-11.1 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 3 out of 8 assignments used, quality = 0.91: HA PRO 112 + QD1 LEU 93 OK 71 99 100 71 2.9-4.8 3278/2.1=18...(10) * HA GLN 105 + QD1 LEU 93 OK 62 100 70 89 3.8-5.5 460/3599=42, 2.9/3301=37...(8) HA PHE 92 + QD1 LEU 93 OK 20 83 33 75 5.1-6.8 3.6/3300=45, 3.7/3296=27...(7) HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.2-7.4 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 6.4-7.1 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 7.1-8.1 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.5-11.1 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.8-11.8 Violated in 5 structures by 0.02 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 2.6-3.1 4.5=96, 1178/1.8=88...(15) H GLU 90 + HB2 LEU 93 OK 53 68 100 78 4.7-5.1 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 2.0-2.3 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 3.3-3.5 765=98, 3285/3.0=59...(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 2.7-3.3 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 2.8-5.2 4.9/3285=52, ~3290=52...(12) H LEU 96 + HG LEU 93 OK 28 100 33 87 5.6-6.6 1188/3265=55...(6) Violated in 7 structures by 0.07 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 93 + HG LEU 93 OK 98 99 100 100 2.6-4.4 3294/2.1=59, 765/3.0=57...(15) Violated in 7 structures by 0.22 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 83 90 100 92 5.0-5.1 304/2.2=59, 294/4.7=56...(4) H GLY 94 + HG LEU 93 OK 73 73 100 100 4.6-4.9 3.6/389=70, 1179/2.1=67...(12) 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 5 assignments used, quality = 0.00: HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.0-8.6 HA ALA 102 - QD1 LEU 93 far 0 57 0 - 7.0-7.9 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 8.7-11.0 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 8.9-9.6 HD2 PRO 58 - QD1 LEU 393 far 0 97 0 - 9.4-12.2 Violated in 20 structures by 2.34 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 96 - QD2 LEU 93 far 0 83 0 - 6.1-8.4 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.6-8.5 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 9.0-10.8 HA ALA 42 - QD2 LEU 93 far 0 65 0 - 9.6-12.7 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 9.7-11.0 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 9.7-12.3 Violated in 20 structures by 1.78 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 92 + QD2 LEU 93 OK 94 96 100 99 3.1-4.8 2.2/3290=58, 148/3318=56...(13) H LEU 96 + QD2 LEU 93 OK 61 100 68 91 4.6-6.5 1188/3318=60...(9) HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 8.2-10.6 Violated in 7 structures by 0.24 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.98: * QE PHE 92 + QD2 LEU 93 OK 98 100 100 98 3.3-5.7 165/3318=72, 2.2/3289=50...(12) QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.7-9.9 Violated in 7 structures by 0.42 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 88 92 100 96 4.5-6.1 1201/3318=68...(5) * H ALA 95 + QD2 LEU 93 OK 77 78 100 99 5.1-6.2 439/3294=66, 431/3292=63...(8) H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.8-11.2 HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 8.8-10.7 Violated in 7 structures by 0.06 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.5-4.6 1179/2.1=86, 3.6/881=81...(15) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.7-8.4 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 93 OK 91 97 100 94 4.8-5.6 3299/2.1=40...(11) * H VAL 104 + QD2 LEU 93 OK 88 99 100 89 4.6-6.0 725/3318=64, 637/3295=59 H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.9-11.3 H GLY 128 - QD2 LEU 93 far 0 87 0 - 9.6-19.6 H GLU 41 - QD2 LEU 93 far 0 100 0 - 9.6-12.4 Violated in 7 structures by 0.14 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + QD2 LEU 93 OK 100 100 100 100 3.6-4.0 2718/2.1=78, 3.0/881=74...(16) H LEU 45 - QD2 LEU 93 far 0 76 0 - 8.8-11.6 H LEU 62 - QD2 LEU 393 far 0 93 0 - 9.1-10.7 Violated in 1 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.96: * H GLN 105 + QD2 LEU 93 OK 96 98 100 98 4.0-4.7 1220/3318=65...(9) Violated in 0 structures by 0.00 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 2.3-4.6 3284/2.1=58, ~3290=58...(18) H LEU 96 + QD1 LEU 93 OK 30 100 33 93 5.1-6.8 3289/2.1=36...(10) HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: * HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 3.9-5.5 1224=88, 1342/2.1=86...(9) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 9.4-11.9 Violated in 6 structures by 0.04 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: * H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.4-4.7 1179=88, 1176/3.2=78...(17) H ALA 117 - QD1 LEU 93 far 0 81 0 - 6.3-8.5 H ALA 61 - QD1 LEU 393 far 0 99 0 - 9.5-12.0 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.8-12.5 Violated in 1 structures by 0.01 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.98: * H ALA 115 + QD1 LEU 93 OK 95 100 100 95 4.0-5.6 3293/2.1=41, 3.1/3252=37...(12) H VAL 104 + QD1 LEU 93 OK 60 90 88 76 5.6-6.7 4.6/3301=50, 3293/2.1=40...(4) H GLY 121 - QD1 LEU 93 far 0 90 0 - 9.1-11.5 H GLU 41 - QD1 LEU 93 far 0 95 0 - 9.3-11.6 Violated in 13 structures by 0.10 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.5-3.8 2718/2.1=81, 3294/2.1=75...(17) H LEU 62 - QD1 LEU 393 far 0 93 0 - 8.2-10.6 H LEU 45 - QD1 LEU 93 far 0 76 0 - 8.3-11.5 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 = 0.69: * H GLN 105 + QD1 LEU 93 OK 69 71 100 98 4.9-5.5 3295/2.1=66, 4.3/3599=52...(11) Violated in 14 structures by 0.22 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.98: * HE22 GLN 101 + HA2 GLY 94 OK 97 99 100 98 2.0-2.1 1.7/3303=47, 456=47...(9) HE22 GLN 105 + HA2 GLY 94 OK 31 71 100 44 5.4-5.8 433/2.9=24, 521/4.9=16, 521=12 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 95 99 100 96 3.0-3.2 1.7/3302=41, ~3306=39...(14) * H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.3-3.4 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 2.8-2.9 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 5.3-5.4 422/2.9=91, 439/3.5=68...(10) Violated in 20 structures by 0.46 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 96 3.6-3.8 456/1.8=48, 1.7/3307=47...(7) HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 6.7-7.0 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: * H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.0-3.2 3.5=100 HE21 GLN 101 + HA3 GLY 94 OK 93 99 100 94 4.6-4.9 1.7/3306=53, ~3302=31...(10) 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 1 assignment used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 99 5.1-5.1 422/2.9=90, 439/3.5=67...(7) Violated in 20 structures by 0.20 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 96 + QB ALA 95 OK 96 99 100 97 3.0-3.1 2.1/3311=54, 1185/3.7=51...(14) QB ALA 61 + QB ALA 395 OK 57 65 100 86 4.1-4.2 1598/1712=26...(9) HG2 GLN 91 - QB ALA 95 poor 13 63 20 - 5.0-5.5 QB ARG 66 - QB ALA 395 far 0 100 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 3.6-4.1 4110/8175=59...(15) Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 2.8-3.0 931=99, 1189/3.0=53...(19) Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 3 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 4.9-5.0 4090/1.8=82, ~4096=69...(28) * HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 3.6-3.8 3506/3.2=60, 3.0/3335=54...(32) HB3 PRO 97 + HB3 LEU 96 OK 94 95 100 100 5.4-5.4 ~3408=46, ~1748=39...(24) HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 6.4-6.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.6-7.4 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 96 100 100 97 2.7-2.9 3.2=72, 1743/2.1=25...(19) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 2.4-2.7 1609=84, 3465/2.1=46...(33) QD1 LEU 93 + QD1 LEU 96 OK 68 85 88 92 2.3-4.4 2.1/3318=55, 4.0/3261=24...(15) QD1 LEU 118 - QD1 LEU 96 poor 17 90 50 38 4.2-4.6 3941/3590=14, 3922/725=8...(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 - 6.8-7.0 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 2.0-4.2 881/3261=35, 2.1/3265=28...(20) QD1 LEU 89 - QD1 LEU 96 far 8 76 10 - 4.5-5.7 Violated in 7 structures by 0.37 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 2.0-3.4 3951=99, 3949/2.1=67...(16) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.8-9.0 Violated in 9 structures by 0.05 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 3.1-3.6 1679=79, 1687/148=54...(12) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 3.5-3.9 3.2/3318=76, 3.0/3261=67...(15) HG LEU 62 - QD1 LEU 396 far 0 100 0 - 7.5-7.9 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 5 assignments used, quality = 1.00: * HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.0-2.1 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 5.4-5.7 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 7.1-8.1 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.4-7.7 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.2-9.7 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 4 assignments used, quality = 1.00: * HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 6.0-6.2 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 6.1-7.0 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.5-2.8 1.8/3503=62, 4092=54...(29) * HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 3.2-3.4 3.0/3331=57, 3506=51...(32) HB3 PRO 58 + QD1 LEU 396 OK 57 65 100 88 4.9-5.1 2139/3951=28...(10) HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 7.1-7.1 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 4.1-4.2 3503=92, 1.8/4092=65...(27) HB2 PRO 58 + QD1 LEU 396 OK 50 71 73 97 5.5-5.7 156/165=41, 168/182=40...(12) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 6.5-7.8 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 5.3-5.4 3376=92, 3327/2.1=91...(25) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 6.5-8.1 Violated in 20 structures by 0.57 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 3.0-3.1 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 4.2-4.6 2.1/3472=79, 3.2/3465=64...(21) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.4-7.3 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.1-7.4 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 9.5-10.0 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 3.8-3.9 3414=89, 1.8/3413=71...(23) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.3-8.8 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.1-11.3 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.95: * HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.7-2.8 3.0=100 HG12 ILE 100 - HG LEU 96 far 0 83 0 - 7.2-7.5 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 9.7-10.9 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 2.9-2.9 3.0=100 QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 4.2-4.4 1609/2.1=71, 3465/2.1=68...(17) QD1 LEU 93 + HG LEU 96 OK 30 97 33 96 4.4-6.9 ~3318=63, ~3265=44...(9) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.9-7.5 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 8.0-8.2 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.9-9.2 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 = 0.98: * HA LEU 93 + HG LEU 96 OK 98 98 100 100 3.1-3.8 3261/2.1=83, 3260/2.1=60...(13) HA2 GLY 94 + HG LEU 96 OK 29 100 30 97 5.5-6.0 3332/2.1=42, ~1181=34...(12) HA3 GLY 94 - HG LEU 96 far 0 65 0 - 6.1-6.7 HA LEU 62 - HG LEU 396 far 0 83 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.8-2.9 3500=90, 3509/3.2=49...(33) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.8-1.9 3261=76, 881/3318=53...(16) HA2 GLY 94 + QD1 LEU 96 OK 91 100 100 91 4.4-4.8 2.9/1181=30, 4.9/3261=26...(15) HA LEU 62 - QD1 LEU 396 far 0 65 0 - 8.2-8.5 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 6.2-6.3 4096/1.8=98, 3503/3.2=83...(23) QG GLU 99 - HB3 LEU 96 lone 2 57 65 6 5.4-7.3 1192/1193=4, 3454/3316=2 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 7.9-8.1 Violated in 20 structures by 1.13 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 3.1-3.2 4.6=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 6.8-9.8 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 1 assignment used, quality = 0.98: * HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 4.1-4.3 3509/1.8=97, 3331/3.2=86...(29) 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 1.7-1.8 4.6=100 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 7.6-8.3 ! HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 7.9-8.2 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 8.7-8.8 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 4.6-4.7 1.8/4090=72, 3503/3.2=72...(25) QG GLU 99 - HB2 LEU 96 poor 17 57 30 - 6.0-7.9 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 8.6-8.8 Violated in 20 structures by 0.08 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 4.3-4.4 4.6=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: * HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.2-3.3 3509=97, 3331/3.2=79...(30) Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.62: HA2 GLY 94 + HB2 LEU 96 OK 62 65 100 94 5.1-5.3 ~1181=33, ~1113=30...(12) ! HA3 GLY 94 - HB2 LEU 96 far 0 100 0 - 6.4-6.7 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 8.3-8.4 Violated in 20 structures by 0.52 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.85: * HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.5-2.5 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 7.2-7.5 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: * HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-2.4 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 8.8-11.8 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 2.6-2.8 8179/931=73, 2.3/8344=73...(8) Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.6-4.6 3408=100, 2.3/3383=90...(13) QG GLU 54 + HA LEU 396 OK 58 83 100 70 5.0-5.6 243/8344=57, 3380/3.8=29 HB VAL 119 - HA LEU 96 poor 19 93 65 32 5.8-7.8 2.1/1760=20...(3) HG2 PRO 58 - HA LEU 396 far 0 76 0 - 9.7-10.1 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 4.7-4.9 4062/4.1=52...(20) HB3 PRO 97 + HA LEU 96 OK 62 63 100 99 4.9-4.9 2.3/3408=89, 3.0/3383=78...(9) HG3 GLN 101 + HA LEU 96 OK 34 97 35 100 6.1-6.1 4090/3.0=66, 4092/4.1=53...(15) HB3 PRO 58 - HA LEU 396 far 0 96 0 - 6.8-7.1 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 3.5-3.7 1189=79, 1185/2.1=70...(19) * QD PHE 92 + QD2 LEU 96 OK 94 95 100 99 4.0-4.5 148/2.1=55, 2.2/167=53...(16) HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 6.6-7.7 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 2 assignments used, quality = 1.00: * QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 2.9-3.4 167=100, 165/2.1=82...(16) QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 3 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 5.3-5.3 1201/2.1=77, 1202=74...(20) * H ALA 95 + QD2 LEU 96 OK 95 95 100 100 5.0-5.3 1112=94, 1113/2.1=78...(13) H LEU 122 + QD2 LEU 96 OK 21 87 28 90 6.1-7.0 1328/3949=57...(5) HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 6.8-7.4 H GLY 57 - QD2 LEU 396 far 0 97 0 - 7.0-7.3 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 4.6-5.0 1315=98, 3969/3949=96...(10) H GLN 91 - QD2 LEU 96 far 0 99 0 - 9.0-9.5 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 4.6-4.8 1140/2.1=92, 1141=91...(25) H GLN 59 + QD2 LEU 396 OK 90 100 100 90 6.4-6.7 841/1753=66, 834/1751=34...(4) H ALA 116 + QD2 LEU 96 OK 82 92 100 89 5.8-6.0 964/167=56, 980/1753=44...(4) H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.8-14.9 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 3.4-3.8 148=86, 2.2/165=65...(21) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 2.5-2.9 1188=90, 1185/2.1=72...(26) HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 7.7-8.4 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: * QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.9-3.6 165=96, 2.2/148=82...(18) QD PHE 50 - QD1 LEU 396 far 0 93 0 - 7.2-7.5 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 3.4-3.6 1201=95, 1198/3.2=70...(22) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 3.6-4.1 1113=80, 445/1188=79...(16) H LEU 122 - QD1 LEU 96 far 0 68 0 - 7.4-7.9 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 7.9-8.6 H GLY 57 - QD1 LEU 396 far 0 100 0 - 9.4-9.7 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 4 assignments used, quality = 0.96: * H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.8-4.9 3.3/3591=91, 725=83...(12) H ALA 115 + QD1 LEU 96 OK 70 100 80 87 6.1-6.6 3.1/1679=66...(6) H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.9-8.1 H GLY 128 - QD1 LEU 96 far 0 99 0 - 8.9-17.2 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.0-4.1 3.0/3261=89, 768=83...(16) H LEU 62 - QD1 LEU 396 far 0 100 0 - 8.0-8.3 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 4.0-4.1 1140=99, 2.9/3331=84...(27) H ALA 116 + QD1 LEU 96 OK 86 92 100 93 5.5-5.9 982/1679=55, 964/165=48...(6) H GLN 59 - QD1 LEU 396 far 0 100 0 - 8.1-8.2 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: * H GLN 105 + QD1 LEU 96 OK 98 98 100 100 5.5-5.6 1220=97, 1219/3591=90...(10) H GLU 60 - QD1 LEU 396 far 0 97 0 - 9.5-9.7 Violated in 20 structures by 0.55 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 1.9-2.0 1185=100, 1188/2.1=71...(13) QD PHE 92 + HG LEU 96 OK 87 89 100 98 4.4-4.7 148/2.1=60, 153/2.1=47...(12) HE22 GLN 59 - HG LEU 396 far 0 81 0 - 9.7-10.6 Violated in 0 structures by 0.00 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 4.5-4.9 1201/2.1=78, 1198/3.0=77...(12) H ALA 95 + HG LEU 96 OK 94 95 100 100 3.7-3.9 445/1185=84, 1113/2.1=80...(10) H GLY 57 - HG LEU 396 far 0 97 0 - 9.5-10.1 H LEU 122 - HG LEU 96 far 0 87 0 - 9.7-10.6 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.6-3.6 4.1=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.7-2.8 4.1=100 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 6.4-6.8 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 3 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.8-2.9 1198=93, 1.7/1206=73...(16) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 4.9-5.0 445/4.1=81, 1113/3.2=74...(11) H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.98: * H GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.1-3.2 2.9/3509=90, 1140/3.2=80...(17) H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 92 - HA LEU 96 far 0 95 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.89: * H GLN 101 + HA LEU 96 OK 89 89 100 100 5.2-5.2 3365/3.0=66, 1140/4.1=62...(13) Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 - HA LEU 96 far 0 100 0 - 7.2-7.4 H ARG 123 - HA LEU 96 far 0 73 0 - 9.2-10.4 H ALA 61 - HA LEU 396 far 0 98 0 - 10.0-10.3 Violated in 20 structures by 1.45 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H LEU 93 - HA LEU 96 far 0 71 0 - 7.8-8.0 H ALA 102 - HA LEU 96 far 0 65 0 - 7.9-8.0 Violated in 20 structures by 1.55 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 2 assignments used, quality = 1.00: * HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.3-11.9 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 4.5-4.6 1614=78, 3.2/2728=55...(32) * HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 3.1-3.2 3.0/3383=52, 4.6=48...(25) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 3.1-3.3 2728=73, 2731/1.8=53...(25) QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 9.3-9.6 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 4.4-4.6 2.1/2731=87, 3481=84...(25) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.1-8.3 Violated in 20 structures by 0.14 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 5.3-5.4 3325=100, 2.1/3327=93...(23) Violated in 20 structures by 0.43 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.95: HG12 ILE 100 + HD3 PRO 97 OK 85 99 85 100 5.7-5.9 2.1/2728=91, 3375/1.8=75...(22) * HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 4.3-4.4 4.6=84, 3.0/3383=72...(24) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.8-3.9 3459=92, 2.1/1614=79...(25) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.0-7.8 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 8.3-9.2 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.92: * HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.3 2.3=100 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 5.5-5.6 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.9-7.9 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 7.9-8.2 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.6-14.7 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 75 87 100 87 4.1-4.9 243/241=58, 2190/228=37...(6) HB VAL 119 - HD3 PRO 97 far 0 96 0 - 6.3-8.7 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.8-14.9 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 3.5-3.8 2.3/241=95, ~40=79...(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 2.3-2.4 3.8=99, 3408/2.3=66...(14) 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 3.7-3.8 1614/2.3=56, 3.2/2726=37...(29) HB3 LEU 96 + HG2 PRO 97 OK 90 90 100 99 3.7-3.8 3.0/3408=51, 3.2/3411=33...(21) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.9-2.2 2726=51, 2728/2.3=50...(26) QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.6-8.8 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 4.2-4.3 3375/2.3=60, 2.1/2726=59...(23) HB2 LEU 96 + HG2 PRO 97 OK 65 65 100 100 4.7-4.7 3.0/3408=64, 3.2/3411=44...(22) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.4-7.6 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 - 6.7-6.7 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.8-14.3 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.3-9.4 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.42 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 3 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 - 5.8-9.4 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 9.6-12.8 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 5 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 - 6.8-7.7 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 7.6-14.7 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.7-11.2 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 8.8-17.6 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 6 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 49 98 100 50 3.1-4.0 4.0/3416=14...(9) HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.6-5.6 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 8.0-8.0 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 8.4-9.4 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 8.5-15.0 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 4 assignments used, quality = 0.98: * HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.5-4.6 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.4-15.5 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.9-10.1 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 4.2-4.3 3.2/2727=50, 3.0/3395=49...(24) HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 7.3-10.0 Violated in 20 structures by 0.12 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 - 8.3-8.3 Violated in 20 structures by 3.90 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 5.3-5.6 2.1/2727=78, 3.0/3393=76...(24) Violated in 20 structures by 0.73 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 3.6-3.9 2727=78, 2728/3.0=75...(24) QG2 ILE 100 + HB2 PRO 97 OK 89 89 100 100 5.5-5.6 2.1/3393=73, 1614/3.0=58...(25) QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.3-8.2 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.5-7.6 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 3 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 3.4-3.4 3447/2.3=65, 4.2=63...(7) QA GLY 128 - HB2 PRO 97 far 0 85 0 - 6.0-17.8 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 98 3.7-3.7 4.2=69, 3447/2.3=68...(8) QA GLY 128 - HB3 PRO 97 far 0 85 0 - 6.3-17.0 HA GLU 54 - HB3 PRO 397 far 0 96 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 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 3 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 4.5-4.6 ~3447=37, ~3446=37...(5) HD3 ARG 44 - HG2 PRO 109 far 0 66 0 - 8.3-9.2 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 6 assignments used, quality = 1.00: * HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 7.1-10.7 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.9-7.9 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 9.2-11.5 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 9.5-12.7 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 9.8-12.8 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 13 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 4.1-4.2 3711/3.8=31, 4077/2.3=27...(8) HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.7-5.7 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 6.0-6.4 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 6.3-15.5 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.4-6.7 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 7.4-21.5 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 7.5-8.4 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 8.1-8.1 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.5-8.7 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 9.2-9.9 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.5-14.0 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 12 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 94 100 95 100 4.6-4.7 1614/2.3=46, 4.1/3418=25...(28) HB3 LEU 96 + HG3 PRO 97 OK 88 90 100 97 4.4-4.5 ~3408=25, 3.2/3410=24...(22) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 2.2-2.4 2728/2.3=42, 2731/2.3=38...(25) QD2 LEU 118 + HG2 PRO 109 OK 21 95 23 98 4.5-5.0 3689/2.3=68, 3939/2.3=36...(17) ! QD1 LEU 118 - HG2 PRO 109 far 0 61 0 - 4.8-5.0 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.4-7.6 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 8.1-8.5 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 8.5-9.0 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.5-8.7 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.6-8.9 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 9.0-9.1 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: * HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-2.3 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.3-5.3 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 6.6-16.7 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 8.6-9.5 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 9.6-10.3 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.9-14.3 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 1 assignment used, quality = 0.96: HA LEU 96 + HG2 PRO 97 OK 96 100 100 96 4.6-4.6 3383/2.3=64, 931/3411=36...(13) Violated in 20 structures by 0.87 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 5.0-5.1 3327/2.3=93, 1748/1.8=92...(18) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 8.4-8.7 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 9.6-9.7 Violated in 1 structures by 0.00 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 4.7-4.8 3327/2.3=89, 3413/2.3=87...(20) Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.0-3.1 1614/1.8=66, 3.2/2731=53...(35) QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.4-2.6 2731=90, 2728/1.8=73...(27) * HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.7-1.8 4.6=51, 3.2/3413=46...(26) QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.7-5.9 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.7-6.3 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.6-8.3 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 2.9-3.0 3327/1.8=80...(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 3.8-3.9 3327=100, 3413/1.8=71...(22) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.2-4.3 2.1/3413=96, 3325/1.8=86...(22) 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 3.1-3.2 3418/2.3=83, 3419/2.3=69...(9) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 - HB2 PRO 97 far 0 100 0 - 8.9-14.0 Violated in 20 structures by 5.78 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.96: * H ILE 100 + HG3 PRO 97 OK 96 100 100 96 3.8-3.8 3416/2.3=59, 3419/1.8=58...(6) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.5-6.5 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.4-8.6 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: * H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.1-2.1 3418/1.8=93, 3416/2.3=80...(7) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.7-6.9 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 3.3-3.5 2.2/241=98, 228=91...(18) 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 2.1-2.3 8343/1.8=93, 241=91...(21) 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 3 assignments used, quality = 0.81: * H LEU 96 + HD3 PRO 97 OK 81 81 100 100 5.1-5.1 4.8=100 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 8.4-8.8 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 8.4-9.1 Violated in 20 structures by 0.02 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 3.2-3.4 2.2/40=98, 228/1.8=79...(16) Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 397 OK 81 81 100 100 3.0-3.2 40=81, 241/1.8=79...(19) Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.7-4.7 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 8.0-8.4 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 4 assignments used, quality = 0.94: * HE21 GLN 101 + HD2 PRO 97 OK 94 99 100 95 5.1-5.1 1198/4.6=59...(7) H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.1-7.2 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.4-9.3 H GLY 57 - HD2 PRO 397 far 0 96 0 - 9.8-10.5 Violated in 20 structures by 0.05 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 4.8-5.0 228/2.3=88, ~40=74...(12) 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 3 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 - 9.5-10.3 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 9.9-10.3 Violated in 20 structures by 1.70 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 4.1-4.3 8343/2.3=91, 241/2.3=81...(13) QD TYR 52 - HG3 PRO 398 far 0 81 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.88: HA GLN 101 + HA PRO 98 OK 88 89 100 99 5.6-5.7 2.9/3438=74, 3.6/3437=55...(8) Violated in 20 structures by 1.11 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...(6) Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.96: * H ILE 100 + HA PRO 98 OK 96 99 100 98 4.7-4.7 224/3.6=75, 4.6/3438=57...(6) H ARG 103 - HA PRO 98 far 5 95 5 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.99: * HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 4.4-4.6 476=99, 1.7/478=83...(6) H ALA 95 - HA PRO 98 far 0 92 0 - 9.0-9.1 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 99 3.7-3.9 467/3438=69, 3.0/3448=64...(8) H GLY 106 - HA PRO 98 far 0 60 0 - 9.7-10.0 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 = 0.99: * H GLN 101 + HA PRO 98 OK 99 100 100 99 4.0-4.1 469=72, 2.9/3433=51...(10) Violated in 20 structures by 0.04 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 3.5-3.5 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 - 9.7-10.0 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 = 0.97: H ILE 100 + HB3 PRO 98 OK 91 99 100 92 6.3-6.3 3435/2.3=75, 224/4.3=66 H ARG 103 + HB VAL 104 OK 65 65 100 100 5.1-5.2 486/3.9=80, 3572/3.0=61...(10) H ILE 100 - HB VAL 104 far 0 71 0 - 7.6-8.0 H ARG 103 - HB3 PRO 98 far 0 95 0 - 8.3-8.6 Violated in 20 structures by 0.08 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 3.8-4.1 3.0/3437=67...(7) Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.2-6.4 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 6.7-6.8 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 8.8-9.3 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 9.8-10.0 Violated in 20 structures by 0.99 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: * H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-3.2 243=88, 3453/2.1=76...(10) H ARG 103 - QG GLU 99 poor 15 87 35 50 5.2-6.0 1674/1613=23...(4) H GLU 67 - HG3 GLU 60 far 0 81 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 99 + QG GLU 99 OK 99 99 100 100 1.9-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.6 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 2.5-3.3 4.0=87, 243/2.1=76...(8) H ARG 103 - QB GLU 99 far 0 99 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 8 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 lone 11 95 65 18 3.5-6.3 ~3391=7, 1191/4.3=7...(4) HB2 GLU 125 - QG GLU 99 far 0 97 0 - 5.2-11.1 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.7-7.3 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.1-12.5 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 7.8-9.1 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.8-9.7 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.5-11.2 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 = 0.58: * HB2 ARG 103 + HA ILE 100 OK 58 60 100 97 2.8-3.9 3.0/3548=60, 3.0/3549=55...(12) HB3 PRO 126 - HA ILE 100 far 5 92 5 - 5.5-16.8 HB VAL 104 - HA ILE 100 far 0 100 0 - 5.6-6.2 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.9-5.9 QB ARG 123 - HA ILE 100 far 0 99 0 - 7.1-8.1 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.6-8.6 Violated in 1 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 3 out of 7 assignments used, quality = 1.00: HB3 PRO 97 + HB ILE 100 OK 99 99 100 100 4.9-5.0 1.8/3393=60, 3.0/3378=53...(23) QB GLU 99 + HB ILE 100 OK 99 100 100 99 4.3-5.1 2.1/3457=52...(11) HB2 GLN 101 + HB ILE 100 OK 88 90 100 97 4.3-4.4 4.1/3494=45...(11) HG3 GLN 101 - HB ILE 100 far 0 96 0 - 6.1-6.2 QB GLU 54 - HB ILE 400 far 0 76 0 - 7.3-8.4 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 8.1-12.5 QG PRO 126 - HB ILE 100 far 0 65 0 - 8.7-14.2 Violated in 13 structures by 0.01 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.2-4.7 1613/2.1=79, 3477/3.0=72...(10) QG GLU 125 - HB ILE 100 far 0 97 0 - 6.6-12.7 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 8.9-16.3 QB GLN 107 - HB ILE 100 far 0 92 0 - 9.5-10.7 Violated in 5 structures by 0.00 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 4.2-4.3 3.0/3378=87, 3393=86...(24) 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 3 assignments used, quality = 1.00: * HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 3.8-3.9 3378=100, 1614/2.1=80...(25) QD ARG 103 - HB ILE 100 far 2 96 3 - 4.7-8.0 QD ARG 124 - HB ILE 100 far 0 97 0 - 9.1-12.4 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 4.4-4.5 2.9/3494=93...(17) 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 1.9-5.6 2.5/3548=81, 2.5/3549=77...(12) HD3 PRO 97 - HA ILE 100 far 0 87 0 - 6.8-6.9 Violated in 17 structures by 0.69 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 4.2-4.6 1609/2.1=98, 2.1/3464=71...(19) Violated in 8 structures by 0.03 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 3.7-3.8 3465/2.1=97, 3472/3.2=80...(20) 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 2.3-2.6 2.1/1609=72, 3472/3.2=44...(30) 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 2.0-2.1 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 - 4.8-5.0 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.5-8.8 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 5.4-5.7 1609/3.2=89...(18) Violated in 20 structures by 0.96 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 4.2-4.6 3472/2.1=99, 3465/3.2=91...(21) Violated in 0 structures by 0.00 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 6.2-6.5 1609/3.2=96, 3468/1.8=92...(16) Violated in 20 structures by 1.14 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 5.3-5.6 3472/2.1=100...(16) Violated in 19 structures by 0.16 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 3.5-3.7 3465/3.2=52...(22) Violated in 20 structures by 0.22 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 54 96 98 58 2.9-4.1 ~3998=13, 4019/2.1=10...(11) Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.97: QB GLU 99 + HG13 ILE 100 OK 97 97 100 100 3.7-4.2 2725/2.1=81, 2.1/3475=56...(11) HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 5.4-10.1 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 6.3-12.7 HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 6.3-6.6 HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.8-6.9 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 8.5-8.6 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 9.4-9.6 Violated in 16 structures by 0.12 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: * QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 2.6-3.1 3477/1.8=87, 2.1/3474=87...(9) QG GLU 125 - HG13 ILE 100 far 13 89 15 - 4.1-10.4 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 6.3-14.8 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 99 - HG12 ILE 100 far 0 89 0 - 5.3-5.8 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 5.7-9.7 HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 7.0-7.0 HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 7.0-7.2 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 7.3-12.1 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 7.8-8.0 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 8.3-8.4 Violated in 20 structures by 1.33 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.88: * QG GLU 99 + HG12 ILE 100 OK 88 89 100 100 4.0-4.7 3475/1.8=65, 1613/3.2=58...(10) QG GLU 125 - HG12 ILE 100 far 4 89 5 - 4.9-10.3 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 7.6-14.8 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 9.1-10.4 Violated in 16 structures by 0.21 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 5.9-6.1 2728/2.1=97, 1614/3.2=78...(23) QD ARG 103 - HG13 ILE 100 poor 19 96 20 - 3.2-7.0 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 6.7-10.7 Violated in 20 structures by 1.05 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: HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.5-9.0 HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 9.3-10.0 Violated in 20 structures by 3.74 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 4.4-4.6 3375=98, 2731/2.1=90...(25) QA GLY 128 - HG12 ILE 100 far 0 60 0 - 6.3-15.3 HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 7.6-8.4 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 7.7-8.9 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.9-8.5 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.4-12.0 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 9.4-9.5 Violated in 1 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: * HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.0-3.1 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 2.2-2.3 1.8/3378=87, 2731/3.2=76...(24) QA GLY 128 - HB ILE 100 far 0 60 0 - 6.5-16.7 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.8-6.9 HA VAL 104 - HB ILE 100 far 0 96 0 - 8.1-8.5 HA GLU 54 - HB ILE 400 far 0 78 0 - 8.5-9.4 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 8.6-9.4 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 2 assignments used, quality = 0.96: * HA ARG 123 + QD1 ILE 100 OK 88 89 100 99 2.3-3.7 2.5/4039=90, 4.6/2729=55...(12) HA LEU 122 + QD1 ILE 100 OK 66 100 85 78 5.1-6.2 ~3998=23, 3.0/569=23...(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 3.1-3.2 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 4.1-4.3 2.2/3485=78, 8342/3.2=59...(10) Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 - QD1 ILE 100 far 0 95 0 - 6.4-6.6 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 8.4-8.7 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 9.2-10.1 HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 9.5-11.2 Violated in 20 structures by 1.31 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 2.7-3.0 233/2.1=80, 3492/2.1=72...(21) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.2-6.3 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 4.2-4.3 3.6/2732=71, 3491/2.1=64...(12) H GLY 127 - QD1 ILE 100 far 10 100 10 - 5.7-11.4 H GLN 59 - QD1 ILE 400 far 0 100 0 - 9.4-10.0 H ALA 116 - QD1 ILE 100 far 0 89 0 - 9.7-10.3 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 2.9-3.2 233=96, 3492/1.8=78...(18) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.5-5.6 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 4.6-4.7 3489/2.1=81, 3494/3.0=79...(11) H GLY 127 - HG13 ILE 100 far 15 99 15 - 5.4-14.9 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 4.2-4.3 233/1.8=77, 3488/2.1=62...(18) H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.1-6.2 Violated in 20 structures by 0.49 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 5.0-5.1 3494/3.0=71, 1677/3.2=69...(13) H GLY 127 - HG12 ILE 100 far 0 81 0 - 6.7-14.9 Violated in 20 structures by 0.63 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: * H GLN 101 + HB ILE 100 OK 99 99 100 100 2.5-2.6 1677/2.1=67, 474/3.0=62...(14) H GLY 127 - HB ILE 100 far 0 93 0 - 7.8-16.4 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 2.3-2.3 4.1=70, 233/3.0=58...(22) H ARG 103 - HB ILE 100 far 0 98 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 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 3.3-3.4 238=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 3.9-4.0 4.7/474=68, 230/3.0=46...(6) H GLY 106 - HA ILE 100 far 0 99 0 - 8.0-8.4 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 9 93 10 - 5.8-17.0 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 0 assignments used, quality = 0.00: 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 2.8-2.9 3331=100, 3.2/3509=52...(33) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 101 OK 93 95 100 99 1.9-1.9 3591/3331=44, 3597=37...(18) QG2 ILE 100 + HA GLN 101 OK 91 92 100 99 2.9-3.1 1609/3331=44...(24) QD1 LEU 122 - HA GLN 101 far 7 90 8 - 4.8-5.4 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.8-5.9 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: * QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 4.4-4.7 2.1/3331=99, 1752=96...(27) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.93: * QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 4.1-4.2 4092/1.8=64, 3.2/4096=60...(27) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 6.6-7.0 Violated in 20 structures by 0.17 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 90 94 100 95 3.1-3.4 3596=52, 3591/3503=33...(15) QQG VAL 104 + QG GLN 105 OK 54 62 100 87 4.0-4.3 3600/2.1=50, 3601/3.5=35...(7) QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.4-5.5 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 7.1-7.8 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.5-7.8 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 7.8-8.0 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 7.9-8.5 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 8.8-9.7 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 8.8-9.8 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 9.8-10.1 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 6.4-6.6 2.1/3503=98, 3.2/4096=90...(22) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 8.7-9.1 Violated in 20 structures by 1.15 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 3.2-3.4 3331/3.0=80, 3513/1.8=76...(32) 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 4.8-4.9 2.1/3506=94, 4064/1.8=83...(32) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.0-11.7 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 78 92 100 85 4.0-4.1 728/738=33, 1.9/3501=33...(10) HB2 LEU 93 - HA GLN 101 far 0 83 0 - 6.6-6.9 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.8-8.1 HG LEU 122 - HA GLN 101 far 0 90 0 - 8.0-8.9 QB ARG 123 - HA GLN 101 far 0 76 0 - 9.5-10.5 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 3.2-3.3 3.2/3331=61, 3339=54...(30) QG ARG 108 - HA GLN 101 far 0 97 0 - 9.7-10.4 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 3 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.4-2.4 3.0=97, 437/1.8=69...(15) HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.4-5.5 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 5.5-5.8 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 13 assignments used, quality = 0.99: QG2 ILE 100 + HB3 GLN 101 OK 96 100 100 96 4.7-4.9 1677/3531=41...(12) QQG VAL 104 + HB3 GLN 101 OK 67 71 100 95 4.0-4.1 3596/3511=34...(16) QD2 LEU 122 - HB3 GLU 125 poor 15 36 60 67 3.2-10.2 3052/2.5=58, 1340/1337=6...(6) QD1 ILE 100 - HB3 GLU 125 far 3 58 5 - 4.3-8.5 ! HB3 LEU 96 - HB3 GLN 101 far 0 76 0 - 5.2-5.4 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.2-10.3 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 6.0-9.9 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 6.4-6.5 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.7-7.3 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 8.4-9.0 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 8.7-13.0 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 9.4-13.8 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 9.7-15.4 Violated in 20 structures by 0.29 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: * QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.5-4.6 3331/3.0=81, 4062/1.8=81...(29) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.85: * QD2 LEU 96 + HB3 GLN 101 OK 85 85 100 100 6.1-6.3 2.1/3513=93, 4060/1.8=84...(28) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.4-12.0 Violated in 20 structures by 0.73 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 3.8-4.0 1677/3535=46...(14) * HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 3.6-3.8 3.2/3506=42, ~4096=35...(32) QQG VAL 104 + HB2 GLN 101 OK 68 71 100 97 3.8-3.9 3596/437=39...(15) QD2 LEU 122 - HB2 GLU 125 poor 20 44 65 68 3.9-9.1 3052/2.5=64, 3512/1.8=7, ~4000=4 QD1 ILE 100 - HB2 GLU 125 far 3 69 5 - 4.8-8.9 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.6-5.8 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 5.7-9.2 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.4-6.9 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.6-9.7 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 8.3-9.0 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 9.1-12.3 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - HG2 GLN 101 far 0 100 0 - 7.3-7.5 Violated in 20 structures by 2.96 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 5.5-5.6 462=96, 1188/3331=82...(14) QD PHE 92 - HA GLN 101 far 0 99 0 - 7.3-7.8 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 8.0-9.4 Violated in 20 structures by 0.19 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 99 100 100 99 4.0-4.3 486/738=60, 242/5.0=53...(12) H ILE 100 + HA GLN 101 OK 99 99 100 100 5.1-5.2 3532/3.0=66, 231/2.9=48...(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 - 7.0-7.3 H LEU 122 - HA GLN 101 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: * H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 9.3-9.7 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 3.5-3.5 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.6-6.8 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 3.5-3.6 738=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 4 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 99 100 100 99 4.8-4.9 3532/1.8=90, 4.6/3531=55...(8) H ARG 103 + HB3 GLN 101 OK 95 99 100 95 5.0-5.2 4.5/1214=59, 4102/3.0=56...(7) H ILE 100 - HB3 GLU 125 far 0 72 0 - 6.6-12.1 H ARG 103 - HB3 GLU 125 far 0 70 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.7-2.9 1214=97, 1213/1.8=96...(15) H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.8-8.0 H ALA 102 - HB3 GLU 125 far 0 71 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.93: * H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.8-2.8 4.1=77, 3535/1.8=76...(17) H GLY 127 - HB3 GLU 125 lone 0 51 50 2 2.6-7.2 4.8/4063=1 H GLN 101 - HB3 GLU 125 far 0 63 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.94: H ILE 100 + HB2 GLN 101 OK 94 100 100 94 4.6-4.7 4.6/3535=45, 230/1213=35...(9) H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.6-5.8 H ILE 100 - HB2 GLU 125 far 0 84 0 - 8.0-13.0 H ARG 103 - HB2 GLU 125 far 0 82 0 - 8.8-14.0 Violated in 20 structures by 0.60 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 3.8-3.9 1213=96, 1214/1.8=86...(14) H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 far 4 83 5 - 4.5-9.8 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.9-6.0 H GLY 121 - HB2 GLU 125 far 0 62 0 - 6.2-11.1 H GLY 128 - HB2 GLN 101 far 0 100 0 - 8.3-20.6 H VAL 104 - HB2 GLU 125 far 0 62 0 - 9.7-14.7 Violated in 20 structures by 1.46 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 2.3-2.3 1135/1.8=66, 4.1=66...(20) H GLY 127 - HB2 GLU 125 poor 9 44 20 - 3.1-8.2 H GLN 101 - HB2 GLU 125 far 0 59 0 - 9.9-14.4 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 2.8-2.9 2.9=100 HZ2 TRP 72 + HA LEU 86 OK 63 67 100 95 3.6-3.8 193/827=43, 194/4.0=34...(15) H ILE 100 - HA ARG 103 far 0 100 0 - 7.5-7.7 QE PHE 47 - HA LEU 386 far 0 63 0 - 8.4-8.4 QE PHE 47 - HA LEU 86 far 0 63 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: * H VAL 104 + HA ARG 103 OK 99 99 100 100 3.6-3.6 3.6=100 H LEU 73 - HA LEU 86 far 0 54 0 - 8.1-8.3 H GLU 41 - HA LEU 86 far 0 63 0 - 8.9-9.7 H ALA 115 - HA LEU 86 far 0 38 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 * QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.8-8.2 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 8.0-10.1 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.1-9.7 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.3-11.9 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 9.7-13.2 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 9.8-10.8 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: QD1 LEU 122 + HB2 ARG 103 OK 79 85 100 93 1.9-3.3 4007/3.4=31, 4015/1.8=23...(21) QQG VAL 104 + HB2 ARG 103 OK 75 90 95 87 3.8-5.1 3.3/3569=38, 3578/3.0=38...(11) QD2 LEU 122 + HB2 ARG 103 OK 74 83 100 89 2.5-3.6 4011/1.8=26, 3546/3.4=22...(18) * QG2 ILE 100 + HB2 ARG 103 OK 69 96 95 76 3.3-4.9 3.2/3455=24...(10) QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.9-6.7 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.4-8.0 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 2.4-3.8 443/3.0=62, 4.2=57...(17) HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 5.4-7.9 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.4-9.5 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.3-10.6 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 7.5-10.0 Violated in 19 structures by 0.16 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...(16) * HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.8-2.9 827/2.1=78, 4.3=55...(15) HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 5.0-8.3 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.3-10.3 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 7.5-10.3 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 8.1-10.8 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 7 assignments used, quality = 0.82: * QD1 LEU 122 + QD ARG 103 OK 59 65 100 90 1.9-3.8 2.1/4008=34, 4007=33...(19) QD2 LEU 122 + QD ARG 103 OK 55 63 100 88 1.8-3.3 2.1/4007=45, 4008=27...(16) QG2 ILE 100 - QD ARG 103 far 12 100 13 - 3.5-5.8 QD1 ILE 100 - QD ARG 103 far 2 90 3 - 4.5-7.6 QQG VAL 104 - QD ARG 103 far 2 73 3 - 4.6-5.5 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.7-7.9 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 6.8-9.8 Violated in 1 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 2 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 OK 37 53 100 70 4.5-4.6 2650/2.1=42, 4008/2.1=21...(10) QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.9-9.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.0-7.8 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 8.4-12.1 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 8.6-13.6 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 9.2-11.3 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 = 0.95: * HA ILE 100 + HG2 ARG 103 OK 95 97 100 97 2.6-4.6 3549/1.8=64, 3455/3.0=53...(13) QA GLY 121 - HG2 ARG 123 far 0 67 0 - 5.5-7.1 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.7-9.6 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.7-10.0 HB3 SER 111 - HG LEU 86 far 0 63 0 - 7.4-8.0 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.4-9.2 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.4-8.9 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.3-10.4 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 9.7-10.0 Violated in 19 structures by 0.45 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 99 2.1-4.7 3548/1.8=83, 3455/3.0=64...(10) HA ILE 100 - HG3 ARG 123 far 2 98 3 - 5.7-8.5 Violated in 2 structures by 0.03 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: * QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.0-8.3 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 6.4-8.7 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.1-13.0 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 7.5-11.4 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.9-10.9 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.56: * HA ARG 46 + QD ARG 46 OK 56 61 100 93 2.9-3.6 4.4=45, 52/2.1=42...(7) HA ILE 100 - QD ARG 103 far 17 100 18 - 1.9-5.6 HA GLN 71 - QD ARG 46 far 0 55 0 - 9.0-10.3 Violated in 9 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 2.0-3.7 445=85, 3544/2.5=67...(16) HA GLU 99 - QD ARG 103 far 2 76 3 - 4.6-7.8 HA LEU 118 - QD ARG 103 far 0 87 0 - 6.9-8.9 HA PRO 98 - QD ARG 103 far 0 95 0 - 7.3-10.1 Violated in 3 structures by 0.01 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 5 out of 14 assignments used, quality = 0.98: * QD1 ILE 100 + HG3 ARG 123 OK 70 86 93 87 2.5-4.8 4039/2.5=54, 2729/2.5=43...(6) QD1 LEU 122 + HG3 ARG 103 OK 59 65 100 91 2.2-3.5 3546/2.5=31, ~4008=18...(17) QD2 LEU 122 + HG3 ARG 103 OK 55 63 100 88 1.9-3.5 3546/2.5=29, ~4007=26...(15) QG2 ILE 100 + HG3 ARG 123 OK 45 98 75 62 3.4-6.1 ~4039=18, ~2729=18...(9) QG2 ILE 100 + HG3 ARG 103 OK 45 100 58 78 3.6-5.1 3.2/3549=36, ~3548=24...(8) QD1 LEU 122 - HG3 ARG 123 far 8 61 13 - 4.3-6.7 QQG VAL 104 - HG3 ARG 103 far 7 73 10 - 3.8-5.8 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.3-7.0 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.5-8.6 QD2 LEU 122 - HG3 ARG 123 far 0 59 0 - 5.9-7.7 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.1-8.0 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 7.3-9.5 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.3-9.4 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 85 96 100 89 1.9-4.5 4007/2.5=37, 4036/1.8=17...(17) QD1 ILE 100 + HG2 ARG 123 OK 83 97 95 91 1.9-4.8 4039/2.5=49, 2729/2.5=41...(11) QD2 LEU 122 + HG2 ARG 103 OK 82 95 100 87 1.9-4.0 4008/2.5=27, 3050=23...(16) * QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG2 ARG 123 poor 16 78 20 - 4.1-6.8 QG2 ILE 100 - HG2 ARG 103 far 8 85 10 - 4.1-5.6 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.7-7.5 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.8-5.8 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.7-7.3 QD2 LEU 122 - HG2 ARG 123 far 0 89 0 - 6.0-8.5 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.4-8.0 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 7.5-7.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 7.7-9.8 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 10.0-10.5 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 10 assignments used, quality = 1.00: * QD1 LEU 122 + HB3 ARG 103 OK 91 96 100 95 2.0-3.0 4007/3.4=38, 2.1/4011=26...(21) QD2 LEU 122 + HB3 ARG 103 OK 88 95 100 93 2.0-3.4 4011=29, 4008/3.4=27...(18) QQG VAL 104 + HB3 ARG 103 OK 87 98 100 88 3.9-4.9 3578/3.0=45, 3.3/3567=33...(9) QG2 ILE 100 + HB3 ARG 103 OK 57 85 85 79 3.5-5.1 ~3455=26, 3543/1.8=17...(11) QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 5.7-7.4 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.7-8.4 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.1-8.4 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.1-9.4 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 8.1-10.1 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.2-9.5 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 2.5-2.6 3.0=100 HB3 LEU 89 + HA LEU 86 OK 60 68 100 88 3.8-4.4 1886=52, 1.8/1888=43...(6) HB3 LEU 65 - HA LEU 386 far 0 62 0 - 9.2-9.4 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 9.8-10.6 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 = 0.95: QB ALA 102 + HA ARG 103 OK 95 100 100 95 3.8-3.9 242/2.9=74, 3593/3578=49...(6) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 8.0-8.8 Violated in 1 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 3 out of 11 assignments used, quality = 0.89: * QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.0-2.3 827=99, 2.1/825=42...(14) QD1 LEU 122 + HA ARG 103 OK 49 85 78 74 4.2-4.7 4007/3552=25...(14) QD2 LEU 122 + HA ARG 103 OK 31 83 55 69 4.1-5.2 3546/3552=17...(12) QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.6-4.7 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.7-5.9 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.8-5.9 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.5-7.9 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.1-8.3 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.4-10.2 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.5-9.9 Violated in 0 structures by 0.00 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 2.8-4.5 240=97, 3562/2.5=71...(17) H ILE 100 - QD ARG 103 far 12 100 13 - 4.2-7.9 H TRP 72 - QD ARG 46 far 0 75 0 - 8.4-9.4 QE PHE 47 - QD ARG 46 far 0 97 0 - 8.9-9.6 Violated in 15 structures by 0.12 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 3.9-4.7 729=79, 486/240=74...(12) H ARG 124 - QD ARG 103 far 0 71 0 - 7.0-10.1 H GLY 121 - QD ARG 103 far 0 97 0 - 7.4-9.4 H GLU 41 - QD ARG 46 far 0 88 0 - 8.2-9.0 H ARG 70 - QD ARG 46 far 0 87 0 - 9.7-10.7 Violated in 18 structures by 0.21 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.85: * H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.2-4.0 2.9/3544=65, 240/2.5=62...(16) H ILE 100 - HG3 ARG 103 far 9 93 10 - 4.6-7.4 H ILE 100 - HG3 ARG 123 far 0 89 0 - 6.6-9.2 H ARG 103 - HG3 ARG 123 far 0 81 0 - 8.6-11.7 Violated in 4 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 2.1-4.4 3565/1.8=79, 4048/2.5=79...(10) H ARG 123 - HG3 ARG 103 far 0 97 0 - 7.1-8.4 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.3-10.4 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.2-11.6 Violated in 2 structures by 0.02 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.94: * H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.0-4.4 3562/1.8=79, 3.9/448=65...(15) HZ2 TRP 72 + HG LEU 86 OK 59 60 100 99 5.1-5.3 194/2.1=65, 193/2.1=63...(14) H ILE 100 - HG2 ARG 103 far 5 93 5 - 4.8-7.1 H ILE 100 - HG2 ARG 123 far 0 87 0 - 6.1-9.7 HH2 TRP 72 - HG LEU 86 far 0 44 0 - 7.0-7.2 H ARG 103 - HG2 ARG 123 far 0 78 0 - 9.0-12.8 QE PHE 47 - HG LEU 386 far 0 63 0 - 9.7-9.9 QE PHE 47 - HG LEU 86 far 0 63 0 - 10.0-10.4 Violated in 1 structures by 0.01 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.91: * H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.6-4.6 4048/2.5=75, 4043/1.8=73...(11) H ARG 123 - HG2 ARG 103 far 0 97 0 - 7.3-10.0 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.8-11.3 H LEU 118 - HG2 ARG 123 far 0 80 0 - 9.0-11.5 Violated in 15 structures by 0.22 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 3.9=83, 3568/1.8=76...(19) H ILE 100 - HB3 ARG 103 far 0 100 0 - 5.3-7.5 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.3-7.5 H TRP 72 - QB ARG 46 far 0 55 0 - 7.4-7.8 H GLU 67 - QB ARG 46 far 0 29 0 - 8.9-9.4 H ILE 100 - HB2 ARG 124 far 0 45 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.7-3.6 3569/1.8=75, 4.7=62...(12) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.4-3.8 4.0=97, 1338/1.8=47...(8) H GLY 121 - HB2 ARG 124 far 0 41 0 - 6.7-9.3 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.9-9.0 H ARG 70 - QB ARG 46 far 0 52 0 - 8.1-8.5 H GLU 41 - QB ARG 46 far 0 53 0 - 8.8-9.4 H LEU 73 - QB ARG 46 far 0 52 0 - 8.9-9.3 H ARG 124 - HB3 ARG 103 far 0 71 0 - 9.4-10.6 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 2.1-3.0 3.9=77, 3566/1.8=70...(19) H ILE 100 - HB2 ARG 103 far 0 100 0 - 5.4-6.4 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 - 8.0-9.3 H ARG 124 - HB2 ARG 103 far 0 71 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.8-4.8 3578/2.6=88, 2.9/3572=62...(14) HA LEU 118 - HA VAL 104 far 0 73 0 - 6.8-7.0 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 3.5-4.5 488=100, 1.7/489=97...(12) QD PHE 92 - HA VAL 104 far 0 87 0 - 8.7-9.0 HZ PHE 92 - HA VAL 104 far 0 99 0 - 8.8-9.5 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...(10) H ILE 100 - HA VAL 104 far 0 100 0 - 8.9-9.3 Violated in 20 structures by 0.12 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 2.3-3.7 489=100, 1.7/488=81...(13) * H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-3.4 528=68, 1235/2.6=64...(12) H SER 111 - HA VAL 104 far 0 60 0 - 8.5-9.0 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 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 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 2.6-2.6 728=97, 3582/1.9=60...(9) H GLY 121 - HB VAL 104 far 0 97 0 - 7.8-8.2 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 4.0-4.0 1219/1.9=88, 637/728=75...(11) Violated in 20 structures by 0.06 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 93 93 100 99 4.6-4.7 4.4=69, 3558/3593=50...(15) HA LEU 118 - QQG VAL 104 far 0 73 0 - 5.9-6.2 HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.2-6.3 HA GLU 99 - QQG VAL 104 far 0 89 0 - 7.0-7.1 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.5-9.9 Violated in 20 structures by 0.77 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 5.3-5.5 1188/3591=79...(8) * QD PHE 92 + QQG VAL 104 OK 95 98 100 97 4.5-4.9 148/3591=76, 2.2/3580=69...(4) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 4.9-5.6 ~489=55, 488/2.6=50...(12) HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 7.6-7.9 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 3.8-4.4 165/3591=84, 167/3592=65...(4) QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.3-9.6 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 2.0-2.2 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 1.9-1.9 3.3=99, 728/1.9=78...(13) H ALA 115 + QQG VAL 104 OK 25 81 100 32 4.0-4.4 3.1/1681=14, 3356/3591=8...(7) H GLY 128 - QQG VAL 104 far 0 63 0 - 6.9-17.1 H GLY 121 - QQG VAL 104 far 0 100 0 - 7.1-7.4 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 3.5-3.5 486/3.3=85, 242/3593=82...(17) H ILE 100 + QQG VAL 104 OK 93 100 100 94 5.5-5.8 284/3592=47, 234/3591=41...(9) 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 3.9-4.9 489/2.6=80, ~488=62...(14) * H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.6-3.8 528/2.6=83, 1235=65...(11) H SER 111 + QQG VAL 104 OK 33 83 100 39 5.1-5.5 1263/1681=15...(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 4 89 5 - 6.6-7.1 Violated in 20 structures by 1.69 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LEU 118 + HA VAL 104 OK 98 100 100 98 5.1-5.4 3.2/3941=80, 3.2/3938=67...(7) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.8-6.8 Violated in 20 structures by 0.51 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 - 9.2-9.9 Violated in 20 structures by 5.29 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-4.0 2.7/489=73, 2.7/488=72...(12) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 3.7-3.9 3591/1.9=93, 725/728=50...(10) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 5.7-5.9 3591/2.6=100...(8) Violated in 20 structures by 0.59 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 2.4-2.5 3589/1.9=42, 2.1/3592=37...(20) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.8-4.1 2.1/3591=94, ~3589=52...(16) Violated in 1 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 102 + QQG VAL 104 OK 92 100 100 92 4.6-4.7 2.1/1586=44...(11) ! HB3 LEU 118 - QQG VAL 104 far 0 92 0 - 4.9-5.1 QB ALA 42 - QQG VAL 104 far 0 99 0 - 9.9-10.9 Violated in 20 structures by 1.28 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 3 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 72 90 100 80 4.0-4.1 3.0/3596=26, 3.0/3597=17...(16) HB2 ARG 103 + QQG VAL 104 OK 39 60 95 68 3.8-5.1 3.0/3578=27, 4.7/3582=15...(10) HB2 PRO 109 - QQG VAL 104 poor 19 73 83 31 4.0-4.3 3.0/3597=13, 2.3/3595=9...(6) QB ARG 123 - QQG VAL 104 far 0 99 0 - 7.7-8.6 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 8.0-8.1 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.9-16.7 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 3 out of 10 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 97 99 100 97 3.1-3.2 1216/1219=51...(11) HB2 LEU 118 + QQG VAL 104 OK 49 85 100 58 4.3-4.5 ~3586=22, ~3941=17...(6) HG2 PRO 109 + QQG VAL 104 OK 40 100 100 40 3.2-3.5 2.3/3597=23, ~3598=10...(6) QB GLU 114 - QQG VAL 104 poor 12 96 58 21 4.6-4.9 4.0/3582=7, 5.0/1681=7...(5) HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 6.6-6.9 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.8-7.4 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 7.4-7.6 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 9.2-9.3 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.4-10.0 QB GLN 59 - QQG VAL 404 far 0 99 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.98: * HG2 GLN 101 + QQG VAL 104 OK 98 100 100 99 3.1-3.4 3504=59, 3503/3591=51...(15) HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 6.8-7.0 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 7.1-7.4 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 8.0-8.1 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 = 0.95: * HA GLN 101 + QQG VAL 104 OK 86 87 100 99 1.9-1.9 738/3.3=46, 3500/3591=44...(18) HD3 PRO 109 + QQG VAL 104 OK 65 83 100 79 2.3-2.6 3.8/3617=49, 3598/1.9=21...(9) 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 4.0-4.1 738/728=66, 3597/1.9=50...(11) HD3 PRO 109 + HB VAL 104 OK 50 83 100 61 4.9-5.4 3597/1.9=38, 516/3577=17...(7) HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.9-8.0 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 = 0.22: QD1 LEU 93 + QG GLN 105 OK 22 68 38 86 4.4-6.5 1224/2.9=37, 1230/2.9=32...(9) QD1 LEU 93 - HG2 GLN 101 poor 20 39 50 - 4.5-5.3 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 5.4-5.5 ! HB3 LEU 96 - HG2 GLN 101 far 0 62 0 - 6.2-6.3 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.9-7.2 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 7.0-7.2 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.5-7.8 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 7.8-8.0 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 8.5-8.8 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 9.0-9.5 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 9.4-9.8 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 9.8-10.1 Violated in 20 structures by 2.02 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 3.1-3.2 3.7/1216=49, 3.3/3604=37...(11) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.3-6.4 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.5-7.9 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 8.5-8.7 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 105 OK 96 100 100 96 3.0-3.0 1219/2.9=60, 4.9=37...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 7.3-8.1 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.3-7.6 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 8.5-9.7 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 2.0-2.1 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 4.3-4.4 494/1216=79, 3.3/3600=71...(5) Violated in 20 structures by 0.14 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 3.9-4.0 1216/2.1=85, 2.9/460=64...(11) H GLN 105 + HG2 GLN 101 OK 56 65 100 86 4.3-4.6 1215=43, 1219/3596=25...(10) Violated in 10 structures by 0.01 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.77: QG GLN 105 + QA GLY 106 OK 77 87 100 89 4.4-4.8 460/4.6=52, 4108/2.5=32...(7) HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.0-8.2 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.5-9.1 Violated in 0 structures by 0.00 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 3.6-4.0 4003=99, 1324/2.9=91...(16) HB3 ARG 103 + QA GLY 106 OK 25 73 95 35 5.7-6.8 ~530=32, 3556/3609=4 HB3 GLU 125 - QA GLY 121 lone 3 69 50 9 4.1-10.3 563/4.4=4, 4000/3608=3 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.6-7.0 HB VAL 104 - QA GLY 106 far 0 71 0 - 7.0-7.3 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.5-8.7 HB VAL 104 - QA GLY 121 far 0 43 0 - 8.5-9.0 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 9.0-9.2 HG LEU 118 - QA GLY 106 far 0 99 0 - 9.2-9.7 HG LEU 122 - QA GLY 106 far 0 99 0 - 9.6-10.4 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 4 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.6 3.0/4003=83, ~1326=81...(16) HG12 ILE 100 - QA GLY 121 poor 16 61 48 56 6.6-7.1 ~1675=21, ~1676=15...(7) HG LEU 45 - QA GLY 106 far 0 73 0 - 9.4-10.5 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 9.9-11.3 Violated in 20 structures by 0.24 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 5.0-5.1 1235/2.9=80, 3601/4.6=65...(12) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.5-5.2 2.1/4003=91, 3995/2.9=90...(17) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.2-4.8 2.1/4003=91, 3991/2.9=83...(16) QG2 ILE 100 + QA GLY 121 OK 34 55 100 62 6.3-6.6 1675/2.9=31, 1676/2.5=22...(5) QD1 ILE 100 - QA GLY 121 far 5 70 8 - 6.6-7.3 QD1 LEU 122 - QA GLY 106 far 0 95 0 - 6.7-7.5 QD2 LEU 122 - QA GLY 106 far 0 93 0 - 6.8-7.9 QQG VAL 104 - QA GLY 121 far 0 65 0 - 7.6-7.9 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 107 + QA GLY 106 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 107 + QA GLY 106 OK 85 87 100 97 3.9-5.3 506=68, 1.7/503=66...(7) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.70: * H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.8 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 70 2 3.8-5.8 1340/3609=1 H VAL 104 - QA GLY 106 far 0 98 0 - 5.8-6.1 H VAL 104 - QA GLY 121 far 0 66 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.5-4.6 597/2.5=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 2.4-2.7 3935=99, 2.1/3933=70...(13) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 2.8-3.1 3933=97, 2.1/3935=74...(12) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.5-6.2 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.3-7.3 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.69: * HD3 PRO 109 + QB GLN 107 OK 69 73 100 94 2.2-2.7 529/3.4=65, 3709/4.0=40...(8) Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.24 A): 0 out of 9 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 poor 14 57 100 25 4.3-4.7 3597/3.8=15, 1235/525=12 QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.1-5.3 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 6.6-7.1 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 6.8-7.8 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 7.1-8.3 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 8.9-9.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 9.0-9.5 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 9.8-10.4 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 10.0-10.3 Violated in 20 structures by 0.94 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 99 1.8-3.2 3936=69, 3935/2.1=62...(15) QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 2.1-2.9 3934=67, 3933/2.1=57...(14) QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.9-7.5 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.9-7.8 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 0 63 0 - 6.6-8.1 Violated in 20 structures by 3.11 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 - HA ARG 108 far 0 63 0 - 9.9-10.7 Violated in 20 structures by 6.28 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.7 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-4.0 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.7-7.1 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 = 0.45: H LEU 118 + QB GLN 107 OK 45 89 55 92 6.1-6.3 3921/3935=72, 3916/3933=72 H GLU 114 - QB GLN 107 far 0 81 0 - 8.2-8.6 Violated in 20 structures by 1.51 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 95 2.3-4.8 2.7/1424=63, 508=46...(7) H GLN 107 + HA ARG 108 OK 57 60 100 96 4.5-4.7 491/3.0=59, 1235/3617=43...(11) H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.3 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.9-8.4 H SER 111 - HA GLN 107 far 0 95 0 - 9.5-9.7 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 2.3-2.7 2.7=100 * H GLN 107 + QG GLN 107 OK 94 95 100 100 1.9-4.0 1232=94, 1233/2.1=73...(13) H SER 111 - QG GLN 107 far 0 81 0 - 7.7-8.3 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 2.4-2.6 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 - 8.5-8.9 Violated in 20 structures by 4.95 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 17 96 18 - 5.2-5.7 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 8.7-10.0 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 9.3-11.1 QD2 LEU 86 - QG ARG 108 far 0 99 0 - 9.7-11.4 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 9.8-10.6 Violated in 20 structures by 1.52 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 3 assignments used, quality = 1.00: * HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.3-11.1 QD ARG 46 - QG ARG 108 far 0 95 0 - 9.4-11.5 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 2 assignments used, quality = 0.38: HA GLN 105 + QG ARG 108 OK 38 87 100 44 4.5-5.3 500/4.5=44 HB3 SER 111 - QG ARG 108 far 0 100 0 - 9.6-11.6 Violated in 20 structures by 0.68 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-3.0 3.4=100 HA GLN 107 + QG ARG 108 OK 54 97 80 70 3.8-5.5 3648/2.5=24, 3647/2.5=20...(9) HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 2 out of 9 assignments used, quality = 0.45: * QQG VAL 104 + HA ARG 108 OK 29 96 100 30 4.3-4.7 3597/3.8=20, 1235/525=13 QQG VAL 104 + HA GLN 107 OK 23 54 53 81 5.1-5.3 1235/3.0=49, ~528=25...(8) QG1 VAL 88 - HA ALA 361 far 0 49 0 - 6.6-7.1 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 6.8-7.8 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 7.1-8.3 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 8.9-9.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 9.0-9.5 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 9.8-10.4 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 10.0-10.3 Violated in 20 structures by 0.57 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 2.4-4.1 1273/1.8=66, 3.0/3644=60...(6) HA GLN 107 - HD2 ARG 108 poor 14 97 28 51 4.3-7.7 3633/2.5=22...(4) HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.1-13.4 Violated in 4 structures by 0.04 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 2.3-4.3 1273=100, 3635/1.8=76...(6) HA GLN 107 - HD3 ARG 108 poor 17 97 30 58 3.6-7.7 3633/2.5=26, 3648/4.0=21...(4) HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.3-13.4 Violated in 2 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 105 - HD3 ARG 108 far 13 73 18 - 4.2-7.5 Violated in 20 structures by 2.17 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 9 73 13 - 4.8-7.7 Violated in 20 structures by 3.01 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.8-7.6 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 9.6-12.9 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 9.6-12.6 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 9.8-13.6 Violated in 20 structures by 3.40 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 5.3-7.5 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 9.5-13.1 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.6-12.6 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 9.8-13.6 Violated in 20 structures by 2.78 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 2.3-3.6 4.0=80, 1.8/3642=74...(7) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: * HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.0-4.1 4.0=80, 1.8/3641=74...(7) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.8-13.1 Violated in 5 structures by 0.06 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...(7) * HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-2.2 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 2.6-3.8 4.0=72, 1.8/3643=47...(7) QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.5-12.4 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 9.3-9.6 Violated in 2 structures by 0.01 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 - 6.2-6.5 Violated in 20 structures by 2.63 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 6.1-6.4 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 6.3-6.8 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 6.6-7.1 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 7.0-7.7 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 9.2-10.0 QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 9.6-10.1 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 9.7-10.9 Violated in 20 structures by 1.35 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 2.4-2.7 3.0=100 HA GLN 107 + HB3 ARG 108 OK 58 97 80 76 5.7-5.9 3648/1.8=34, 3633/2.5=27...(8) HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.1-11.0 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 3.0-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 75 97 100 77 4.1-4.5 3647/1.8=28, 3633/2.5=26...(9) HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 108 + QG ARG 108 OK 99 99 100 100 2.6-3.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: H GLU 41 - HD3 ARG 108 far 0 78 0 - 7.4-12.1 H VAL 104 - HD3 ARG 108 far 0 85 0 - 8.6-11.6 Violated in 20 structures by 3.51 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 2 assignments used, quality = 0.00: H GLU 41 - HD2 ARG 108 far 0 78 0 - 7.1-12.3 H VAL 104 - HD2 ARG 108 far 0 85 0 - 8.4-11.8 Violated in 20 structures by 3.42 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 - HD2 ARG 108 far 0 98 0 - 9.7-13.5 Violated in 20 structures by 7.89 A. 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 3.8-3.9 2604/1.8=67, 314/4.1=61...(9) Violated in 0 structures by 0.00 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100 * H ARG 108 + HA GLN 107 OK 61 61 100 100 3.5-3.5 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 3.1-3.5 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 3.2-3.4 910/2332=56, 908/2349=52...(10) H LEU 45 - HA ARG 108 far 0 95 0 - 9.6-10.8 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 4.0-4.6 207=84, 4.3/2332=59...(8) HE ARG 44 - HA ARG 108 far 0 85 0 - 7.3-8.0 H CYS 69 - HA ALA 61 far 0 46 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: * HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 4.1-4.1 3.6=100 HA GLU 41 - HD2 PRO 109 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 2 out of 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 4.8-4.9 4.6=56, 3669/1.8=37...(5) HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.1-10.5 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 5 assignments used, quality = 0.97: HB2 ARG 108 + HD2 PRO 109 OK 83 99 100 84 4.8-4.9 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 HB3 GLU 41 - HD2 PRO 109 far 0 68 0 - 7.0-8.5 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 8.4-11.8 HB2 LEU 45 - HD2 PRO 109 far 0 93 0 - 9.9-11.6 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 4 assignments used, quality = 1.00: QD2 LEU 118 + HD3 PRO 109 OK 99 100 100 99 3.6-4.2 3689/3.0=70, 3939/1.8=57...(16) QD1 LEU 118 + HD3 PRO 109 OK 81 83 100 98 3.4-3.6 3940/1.8=62, ~3939=38...(17) * QD1 LEU 93 + HD3 PRO 109 OK 70 76 100 92 4.5-4.9 3275=51, 2.1/3276=42...(9) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.9-8.2 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 3.9-4.0 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 87 100 100 88 5.0-5.2 3856/3.6=45, 3680/2.3=37...(8) QB GLN 105 - HD3 PRO 109 far 0 93 0 - 6.1-6.4 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - HD3 PRO 109 far 0 99 0 - 9.1-9.4 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.7-9.9 Violated in 20 structures by 4.78 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 4.2-4.4 1686=93, 3686/3.0=84...(17) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 5 assignments used, quality = 0.95: * QD1 LEU 118 + HD2 PRO 109 OK 81 83 100 98 4.8-5.0 3940=63, 2.1/3939=41...(14) QD1 LEU 93 + HD2 PRO 109 OK 67 76 100 88 3.7-4.7 3275/1.8=48, ~3276=40...(7) QD2 LEU 118 + HD2 PRO 109 OK 22 100 23 99 4.9-5.5 3689/3.0=69, 2.1/3940=53...(15) QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 8.6-9.0 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 9.2-9.7 Violated in 11 structures by 0.15 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 - 5.5-5.6 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 6.0-6.5 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 8.3-8.6 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: HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.0-9.3 HA ALA 102 - HD2 PRO 109 far 0 99 0 - 9.3-9.8 Violated in 20 structures by 4.74 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 5 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 85 100 100 86 3.9-4.1 477/2.3=33, 3856/3.8=29...(10) HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 6.6-6.8 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.9-7.3 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 118 + HG3 PRO 109 OK 99 100 100 99 3.2-3.8 3689/2.3=75, 3939/2.3=46...(16) QD1 LEU 118 + HG3 PRO 109 OK 80 83 100 97 3.2-3.6 3940/2.3=50, ~3689=40...(16) * QD1 LEU 93 + HG3 PRO 109 OK 71 76 100 94 3.2-3.7 3270=50, 2.1/3266=47...(10) QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 7.2-7.6 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 9.1-9.4 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 9.4-9.9 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 9.8-10.3 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 = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 100 2.1-2.8 3689/1.8=90, 3939/3.0=43...(15) * QD1 LEU 118 + HB3 PRO 109 OK 62 65 100 95 3.5-3.7 ~3689=53, 3940/3.0=36...(14) QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.3-8.7 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 9.6-10.0 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 10.0-10.2 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 3.1-3.4 1284/1283=66...(16) HG LEU 62 - HB3 PRO 409 far 0 87 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 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 8 assignments used, quality = 0.88: QD2 LEU 118 + HB2 PRO 109 OK 88 97 100 91 3.5-4.1 3685/1.8=29, 3939/3.0=26...(16) ! QD1 LEU 118 - HB2 PRO 109 far 0 65 0 - 4.8-5.0 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 5.2-11.4 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.7-14.2 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 8.1-8.6 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.8-9.2 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.1-9.4 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 9.6-17.7 Violated in 20 structures by 0.94 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 6.2-10.5 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 7.1-7.4 HB3 GLU 41 - HB2 PRO 109 far 0 99 0 - 7.4-9.3 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 7.5-16.4 Violated in 20 structures by 3.18 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 7.4-8.0 Violated in 20 structures by 2.72 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.78 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 99 - HB3 PRO 126 far 0 76 0 - 6.5-18.6 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 8.4-21.3 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 8.8-9.3 HA LEU 86 - HB2 PRO 109 far 0 87 0 - 9.3-9.8 Violated in 20 structures by 4.09 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...(14) H GLU 113 - HA PRO 109 far 0 100 0 - 8.3-8.5 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 - 7.2-7.4 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 2.9-3.0 4.3=100 H GLU 113 + HB2 PRO 109 OK 74 100 100 74 5.8-6.1 543/3704=61, 3861/477=19 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...(22) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: H ARG 124 - HG3 PRO 97 far 0 69 0 - 7.7-9.6 H VAL 104 - HG2 PRO 109 far 0 97 0 - 8.0-8.4 H VAL 104 - HG3 PRO 97 far 0 95 0 - 9.3-9.5 H GLU 41 - HG2 PRO 109 far 0 93 0 - 9.4-11.2 Violated in 20 structures by 2.77 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 2 out of 3 assignments used, quality = 1.00: * H SER 111 + HB3 PRO 109 OK 100 100 100 100 3.9-4.0 1261=100, 553/2.3=92...(14) H GLN 107 + HB3 PRO 109 OK 59 100 65 91 6.3-6.6 529/3.0=78, ~3616=35...(5) HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: * H ALA 115 + HB3 PRO 109 OK 95 95 100 100 3.3-3.4 3704/1.8=93, 1283=89...(18) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.8-8.3 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 3 assignments used, quality = 1.00: * H SER 111 + HB2 PRO 109 OK 100 100 100 100 2.2-2.3 1261/1.8=97, 553/2.3=92...(12) H GLN 107 - HB2 PRO 109 far 0 100 0 - 7.5-7.9 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: * H ALA 115 + HB3 PRO 109 OK 95 95 100 100 3.3-3.4 3704/1.8=93, 1283=89...(18) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.8-8.3 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 2.7-2.9 1283/1.8=74...(19) H GLY 128 - HB3 PRO 126 far 12 78 15 - 4.2-8.0 H VAL 104 - HB2 PRO 109 far 0 99 0 - 9.0-9.4 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.2-20.7 H GLU 41 - HB2 PRO 109 far 0 100 0 - 9.8-11.8 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 2.7-3.0 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 4.5-5.0 529/1.8=98, 491/3706=78...(7) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.6-4.9 1261/3.0=88, 1262/2.3=88...(9) HE21 GLN 107 + HD2 PRO 109 OK 22 85 40 64 6.8-7.8 3920/3940=27...(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 3.6-4.0 529=97, 491/4.8=74...(10) 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 73 85 100 86 5.2-6.4 4.0/3616=51, 6.9/529=40...(8) 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 2.3-2.5 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 lone 1 99 95 1 4.5-5.7 Violated in 20 structures by 1.11 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HA2 GLY 110 OK 98 98 100 100 4.1-4.2 3.8/3711=76, 2.3/3714=72...(8) * QB GLU 114 + HA2 GLY 110 OK 88 89 100 99 5.7-6.0 3857/3.5=78...(7) HG3 PRO 40 - HA2 GLY 110 far 0 93 0 - 7.6-8.9 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 8.9-9.7 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.5-10.3 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.6-9.7 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 96 4.1-5.3 3715/1.8=78, 3194/3.5=60...(4) QD2 LEU 93 - HA2 GLY 110 poor 14 100 33 42 5.3-7.3 1258/2.9=24, 1264/3.5=15 QD1 LEU 45 - HA2 GLY 110 far 7 87 8 - 6.0-8.3 Violated in 7 structures by 0.14 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 2 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 - 8.6-8.8 Violated in 20 structures by 0.62 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 5.5-6.1 3713/1.8=70, 3194/3.5=62 QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.5-8.2 QD1 LEU 45 - HA3 GLY 110 far 0 87 0 - 7.1-9.6 Violated in 20 structures by 1.12 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 3.2-3.4 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.2-9.5 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 2.3-2.4 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 8.2-8.5 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 - 9.7-9.9 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 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 9 60 15 - 4.0-5.8 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.7-9.9 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 2 assignments used, quality = 0.00: HA2 GLY 110 - HB3 SER 111 far 11 76 15 - 4.9-6.3 HD2 PRO 40 - HB3 SER 111 far 0 100 0 - 9.5-12.5 Violated in 20 structures by 2.12 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + HB3 SER 111 OK 100 100 100 100 2.9-3.8 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 2.5-4.5 550/1.8=93, 545/3.0=66...(13) H GLY 110 + HB3 SER 111 OK 71 96 78 96 5.0-6.2 537/4.1=70, 559/3.0=54...(8) H VAL 88 - HB3 SER 111 far 0 60 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.88: HA2 GLY 110 + HB2 SER 111 OK 70 90 90 86 4.8-5.9 3.5/554=57, 3730/3.0=24...(6) * HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.3-4.7 1.8/3734=76, 4.6=66...(16) HD2 PRO 40 - HB2 SER 111 far 0 97 0 - 8.3-11.0 Violated in 17 structures by 0.23 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 110 - HA SER 111 far 2 60 3 - 4.6-4.8 HA ARG 108 - HA SER 111 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.99: * HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77...(19) HA2 GLY 110 + HA SER 111 OK 83 100 100 83 4.5-4.5 2.9/559=32, 3713/3737=31...(7) HA GLU 113 - HA SER 111 far 0 81 0 - 7.0-7.1 HD2 PRO 40 - HA SER 111 far 0 68 0 - 8.6-11.3 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 2.7-2.9 3.0=100 HA PRO 112 + HA SER 111 OK 95 98 100 97 4.4-4.4 3.6/3732=50, 4.8=46...(11) HA PHE 92 - HA SER 111 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.5-2.5 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 2.0-3.7 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 2.1-3.7 3763=87, 3732/3.0=64...(15) 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 2.8-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 113 + HB2 SER 111 OK 100 100 100 100 3.6-4.6 550=100, 545/3.0=61...(5) H GLY 110 + HB2 SER 111 OK 79 96 85 97 5.0-6.3 537/554=71, 559/3.0=49...(6) H VAL 88 - HB2 SER 111 far 0 60 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.89: * QD1 LEU 89 + HA SER 111 OK 89 92 100 97 3.2-4.4 3193=76, 1264/2.9=48...(7) QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.5-7.4 QD1 LEU 45 - HA SER 111 far 0 85 0 - 8.9-11.4 Violated in 16 structures by 0.35 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 4 out of 5 assignments used, quality = 1.00: HB2 PRO 112 + HB3 SER 111 OK 85 100 85 100 5.2-7.1 3.0/3733=87, ~3734=64...(16) * QB GLU 114 + HB3 SER 111 OK 84 95 100 89 3.6-4.1 3857/4.1=75, ~572=36...(4) HG2 PRO 109 + HB3 SER 111 OK 81 100 100 81 5.5-6.3 ~3740=60, 1260/4.1=39...(4) QB GLU 85 + HB3 SER 111 OK 31 78 100 40 5.0-6.2 3043/3725=25...(3) HG3 PRO 40 - HB3 SER 111 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 2 out of 3 assignments used, quality = 0.87: HB3 PRO 112 + HB3 SER 111 OK 79 93 85 100 5.3-6.9 3.0/3733=80, ~3734=56...(17) HB3 GLU 113 + HB3 SER 111 OK 39 73 95 56 4.6-6.4 4.1/3725=33...(3) ! HB3 PRO 109 - HB3 SER 111 poor 19 99 23 87 5.9-6.6 1261/4.1=66, 3740/1.8=42...(4) Violated in 3 structures by 0.13 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.67: * HB3 PRO 109 + HB2 SER 111 OK 67 92 85 85 5.8-7.4 1261/554=70, 4.3/3736=26...(5) QB ARG 66 - HB2 SER 411 far 0 97 0 - 8.6-11.2 Violated in 20 structures by 1.14 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 3.0-4.5 3.2/3744=87, 3758/3.6=38...(8) HG3 GLU 85 - HA PRO 112 far 2 99 3 - 6.3-10.1 HG3 GLU 114 - HA PRO 112 far 0 100 0 - 6.7-7.0 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.4-9.2 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 8.8-9.1 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 2.6-3.0 1680/3744=55...(14) HG LEU 62 - HA PRO 412 far 5 99 5 - 4.6-5.6 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 4.5-4.7 3794/2.3=79, 3796/2.3=63...(13) QD1 LEU 93 + HA PRO 112 OK 49 60 100 81 2.9-4.8 3279=27, 2.1/3278=21...(10) QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.3-7.0 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.4-6.7 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.2-8.2 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.2-9.1 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 9.6-10.7 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 = 0.86: * QD2 LEU 89 + HA PRO 112 OK 86 90 100 95 1.9-4.0 1680/3742=47...(14) QD1 LEU 65 - HA PRO 412 far 0 100 0 - 5.5-5.9 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 8.5-8.9 Violated in 5 structures by 0.10 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 3.2-3.7 3792/2.3=81, 2.1/3746=77...(21) 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 3.9-4.5 3752/2.3=78, 3751/2.3=71...(21) Violated in 5 structures by 0.02 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + HG3 PRO 412 OK 95 100 95 100 4.2-5.7 3752/2.3=74, 3751/2.3=66...(19) QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 8.2-8.9 Violated in 20 structures by 0.47 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 2.8-3.4 2.1/3747=83, 3792/2.3=83...(17) Violated in 0 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 412 OK 100 100 100 100 3.9-5.3 3747/1.8=93, 3752/2.3=90...(19) QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 9.3-10.0 Violated in 5 structures by 0.09 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 2.0-3.5 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 3.4-4.4 3752/1.8=85, 2.1/3791=76...(26) QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 9.3-10.1 Violated in 3 structures by 0.01 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 2.3-3.5 2.1/3792=70, 3751/1.8=66...(24) QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.68: * QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 2.7-4.6 3775/1.8=74, 3737/3.8=60...(10) QD2 LEU 93 - HD3 PRO 112 poor 17 99 30 59 5.8-7.6 1147/411=32, 3278/3.6=20...(6) HG LEU 73 - HD3 PRO 112 far 0 100 0 - 9.9-11.4 Violated in 1 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.17 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 3.1-3.6 1.8/3758=89, 3774/1.8=76...(12) HB3 LEU 86 - HD3 PRO 112 lone 7 100 65 11 5.8-6.7 1120/3816=8, ~337=2, 1096/383=1 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.5-8.0 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 86 - HD3 PRO 112 far 14 81 18 - 5.7-6.9 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.5-7.9 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 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 0 85 0 - 7.3-7.4 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 8.1-8.2 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 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 5 assignments used, quality = 0.78: * HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.8-2.0 1.8/3754=65, 3.2/3753=53...(12) HG3 GLU 85 - HD3 PRO 112 far 2 60 3 - 3.3-7.4 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 6.7-7.3 HG2 GLU 41 - HD3 PRO 112 far 0 63 0 - 7.6-12.3 HG2 PRO 40 - HD3 PRO 112 far 0 81 0 - 8.6-10.9 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 1 assignment used, quality = 0.00: HB2 GLU 41 - HD3 PRO 112 far 0 100 0 - 8.5-11.8 Violated in 20 structures by 5.60 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.9-7.0 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 7.4-8.8 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 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 3.3-4.7 4.6=90, 3734/1.8=86...(16) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.9-7.1 Violated in 17 structures by 0.20 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 2.1-3.7 3734=99, 1.8/3733=80...(15) 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 2.3-2.4 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 2.5-2.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-4.5 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 4.6-4.6 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 2.0-3.7 3733=96, 1.8/3734=79...(16) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 8.9-10.1 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 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 3.5-4.7 3733/1.8=79, 4.6=73...(16) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.7-9.0 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.1-10.2 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 2 assignments used, quality = 0.59: HB2 GLU 113 + HD2 PRO 112 OK 59 65 100 91 4.1-4.4 1268/549=72, 1.8/3773=36...(6) HB2 GLU 41 - HD2 PRO 112 far 0 99 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 3 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 - 5.9-6.8 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.3-9.0 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 80 85 100 95 5.8-5.9 1.8/3771=77, 4.1/549=58...(6) HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 7.9-8.0 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.2-10.3 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 4.9-5.3 3754/1.8=77, 3.2/3775=76...(9) HB3 LEU 86 - HD2 PRO 112 far 7 98 8 - 6.8-7.4 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 7.0-7.8 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 8.3-9.7 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 3737/3732=66...(9) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.8-8.4 Violated in 15 structures by 0.73 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.89: QD2 LEU 89 + HG3 PRO 112 OK 75 90 93 89 3.7-4.9 3744/3.8=40, ~3775=24...(9) QD1 LEU 65 + HG3 PRO 412 OK 56 100 73 78 4.5-5.8 3790/1.8=32...(5) QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.0-6.5 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.7-9.2 Violated in 20 structures by 0.53 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.1-3.3 3794/2.3=58, 3789/1.8=56...(13) QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.2-6.6 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.8-7.3 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 9.4-9.7 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.7-10.3 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 4.2-4.8 2.1/3777=86, 3788/1.8=59...(12) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.9-10.7 Violated in 15 structures by 0.15 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - HG3 PRO 412 poor 16 63 25 - 5.0-5.8 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 5.6-7.0 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 6.7-7.8 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 8.9-10.4 Violated in 20 structures by 0.87 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 LEU 62 - HG3 PRO 412 far 0 60 0 - 5.3-6.6 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 5.7-5.8 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.6-7.3 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.8-8.9 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 9.8-10.6 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): 3 out of 5 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 4.2-4.2 3.0/3812=48, ~549=35...(13) HA LEU 62 + HG2 PRO 412 OK 34 60 75 76 5.2-6.7 4.0/3749=37, 4.0/3750=35...(5) HA ARG 66 - HG2 PRO 412 far 0 97 0 - 7.3-8.2 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.0-9.0 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 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 6 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 27 81 100 33 3.3-4.3 3033/3789=19...(3) QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.2-6.7 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.1-8.4 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 8.6-8.9 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 9.7-10.2 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 0 85 0 - 5.1-5.3 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.4-8.7 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.9-9.0 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 3 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 - 7.0-8.3 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 8.5-8.9 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 4 assignments used, quality = 0.00: ! HB3 LEU 89 - HG2 PRO 112 far 9 71 13 - 5.6-6.3 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 6.7-8.0 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.0-8.9 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 9.7-11.1 Violated in 20 structures by 1.26 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 5.3-6.0 3778/1.8=94, 2.1/3789=90...(9) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.3-10.2 Violated in 20 structures by 0.50 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 3.3-4.3 3777/1.8=90, 3794/2.3=76...(13) QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 5.9-7.1 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.1-7.7 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.6-8.9 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.61: QD1 LEU 65 + HG2 PRO 412 OK 61 92 75 88 5.2-6.4 2261/3749=54...(5) QD1 LEU 87 - HG2 PRO 112 far 0 60 0 - 7.4-7.9 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.5-8.6 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 9.2-9.9 Violated in 20 structures by 0.98 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 2.3-3.1 3792/1.8=79, 2.1/3751=69...(23) 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 1.7-1.8 2.1/3752=72, 3791/1.8=69...(23) 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 4 assignments used, quality = 0.99: QD1 LEU 65 + HB2 PRO 412 OK 91 100 98 94 3.9-4.8 2361/3752=48...(7) * QD2 LEU 89 + HB2 PRO 112 OK 83 90 93 100 3.7-5.6 3744/2.3=83, 3776/2.3=48...(13) QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 7.6-7.8 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 7.9-10.4 Violated in 4 structures by 0.08 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 3.0-3.2 3777/2.3=74, 3789/2.3=61...(14) QD1 LEU 93 - HB2 PRO 112 poor 20 60 33 - 4.8-7.0 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.3-8.5 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.1-8.4 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.3-8.8 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.5-10.4 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 3 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PRO 412 OK 95 100 98 98 3.9-4.7 3790/2.3=53...(9) * QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 2.4-4.5 3744/2.3=89, 3776/2.3=51...(12) QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 2.5-2.7 3794/1.8=74, 3777/2.3=73...(17) QD1 LEU 93 + HB3 PRO 112 OK 26 60 78 56 4.0-5.9 3279/2.3=19...(9) QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.5-7.8 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.2-8.9 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.4-8.6 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.4-10.4 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 4 assignments used, quality = 1.00: * HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 8.7-10.1 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 9.0-9.8 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.1-9.7 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 7 assignments used, quality = 1.00: * HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.8-6.9 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.9-6.1 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.6-8.2 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 8.0-9.5 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 8.7-8.9 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.1-9.4 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): 3 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 5.5-5.6 8213/8266=51...(17) HA LEU 62 + HB3 PRO 412 OK 43 60 80 89 5.3-5.9 4.0/3791=50, 4.0/3751=49...(8) HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.9-8.3 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.6-8.8 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 5 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 4.0-4.1 3837/8265=42...(18) HA LEU 62 + HB2 PRO 412 OK 50 60 100 84 4.2-5.0 4.0/3752=47, 4.0/3792=46...(7) HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.9-8.1 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.6-9.7 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 4.4-4.7 535/3.6=85, 534/3804=76...(8) H LEU 118 - HA PRO 112 far 0 90 0 - 8.1-8.3 H ALA 61 - HA PRO 412 far 0 63 0 - 9.9-10.3 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 2 assignments used, quality = 0.98: * H ALA 115 + HA PRO 112 OK 98 98 100 100 3.6-3.7 3.1/3742=74...(13) H VAL 104 - HA PRO 112 far 0 97 0 - 10.0-10.8 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 5.2-5.8 4.7/3744=56, 1129/3.8=51...(11) * H ALA 116 + HA PRO 112 OK 80 81 100 99 4.0-4.2 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 3 assignments used, quality = 0.97: H GLU 114 + HB2 PRO 112 OK 96 99 100 96 5.2-5.6 535/4.3=80, 3803/2.3=57...(5) * H ALA 43 + HB3 PRO 38 OK 30 59 83 61 6.2-6.9 ~1528=61 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.6-9.7 Violated in 11 structures by 0.02 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.93: * H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.9-4.1 4.3=100 H VAL 88 - HB3 PRO 112 poor 19 89 25 87 5.5-6.1 4.1/3796=45, 2.9/3139=37...(6) H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.2-8.3 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 3.5-3.6 3.6=100 H GLY 110 - HA PRO 112 poor 15 73 20 - 6.6-6.7 H VAL 88 - HA PRO 112 far 0 89 0 - 7.6-8.1 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 3.0-3.3 4.3=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.6-7.2 H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 89 + HG2 PRO 112 OK 100 100 100 100 5.0-5.4 470/2.3=80, 3813/1.8=76...(7) H ALA 116 - HG2 PRO 112 far 15 100 15 - 6.1-6.2 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.7-10.1 Violated in 20 structures by 0.48 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 99 2.0-2.3 549/2.3=84, 1269/2.3=45...(10) H VAL 88 - HG2 PRO 112 far 0 89 0 - 6.3-6.7 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.97: * H LEU 89 + HG3 PRO 112 OK 97 97 100 100 3.3-3.8 1129/1.8=89, 470/2.3=67...(11) H ALA 116 - HG3 PRO 112 far 0 96 0 - 7.2-7.3 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 3.6-3.8 549/2.3=84, 3812/1.8=78...(11) H VAL 88 + HG3 PRO 112 OK 87 89 100 99 4.7-5.0 4.1/3777=66, 4.1/3778=58...(8) H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.96: * H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3812/2.3=78...(13) H VAL 88 + HD2 PRO 112 OK 35 89 48 82 6.2-7.0 ~3139=39, 3814/2.3=38...(5) H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.0-7.2 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 3.8-3.9 549/1.8=93, 3812/2.3=82...(12) H VAL 88 + HD3 PRO 112 OK 85 89 100 96 5.2-5.7 ~3139=42, 4.6/470=40...(11) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.8-6.9 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 = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 99 5.0-5.2 3819/1.8=76, 1280/3.0=74...(5) H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.3-9.8 H GLU 85 - HG2 GLU 113 far 0 60 0 - 9.5-10.4 Violated in 20 structures by 0.68 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.93: * H GLU 113 + HG2 GLU 113 OK 93 93 100 100 3.7-3.9 1266=86, 1267/1.8=81...(11) 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 3 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.3-4.6 3817/1.8=79, 1280/3.0=75...(5) H GLU 85 - HG3 GLU 113 far 0 60 0 - 8.1-8.9 H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.6-10.1 Violated in 17 structures by 0.09 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 2.3-2.7 1267=100, 1266/1.8=84...(9) H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.7-9.3 H GLY 110 - HG3 GLU 113 far 0 92 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.93: * H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.8 3.0=100 H VAL 88 - HA ARG 366 far 0 46 0 - 5.8-5.9 H GLU 113 - HA ARG 366 far 0 49 0 - 9.4-10.0 H GLY 110 - HA GLU 113 far 0 73 0 - 9.5-9.7 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 3.5-3.6 3.5=100 H LEU 118 - HA GLU 113 far 0 100 0 - 7.1-7.5 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.7-8.7 H GLN 82 - HA ARG 366 far 0 49 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 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 98 4.4-4.8 2.2/103=65, 316/8234=52...(13) HH2 TRP 72 - HA ARG 66 far 0 57 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.89: * 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 42 49 100 85 4.2-4.7 217/3.5=63, 959/8158=28...(5) H LEU 89 - HA ARG 366 far 0 43 0 - 7.5-7.6 H LEU 89 - HA GLU 113 far 0 85 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.54: * H ARG 66 + HA ARG 66 OK 54 54 100 100 2.8-2.8 3.0=100 H ARG 66 - HA GLU 413 far 0 98 0 - 8.9-9.7 H GLU 81 - HA ARG 366 far 0 37 0 - 9.6-10.0 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 8 assignments used, quality = 0.86: * H GLU 114 + HB3 GLU 113 OK 74 76 100 97 3.2-3.5 1280=76, 3817/3.0=46...(5) H GLN 82 + HB3 GLU 81 OK 45 47 100 96 3.8-4.1 4.5=58, 335/3.9=48...(8) H GLU 85 - HB3 GLU 81 far 0 33 0 - 6.0-6.6 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.7-8.2 H ALA 43 - HB2 ARG 74 far 0 73 0 - 8.8-9.5 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 9.3-10.4 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.6-10.2 H GLN 82 - HB2 ARG 74 far 0 75 0 - 9.8-10.3 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 2 assignments used, quality = 1.00: * H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.5-3.6 1268/1.8=88, 4.1=79...(13) H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.7-10.1 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 = 0.97: * H GLU 114 + HB2 GLU 113 OK 91 93 100 98 2.4-2.7 1280/1.8=75, 4.6=51...(6) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 3.8-3.9 1062/1.8=77, 4.5=53...(8) H GLU 85 - HB2 GLU 81 poor 13 33 88 45 4.7-5.5 1086=17, 2916/3.0=15...(4) H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.4-8.8 H GLU 85 - HB2 GLU 113 far 0 60 0 - 9.5-10.1 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 3 assignments used, quality = 0.93: * H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.3-2.5 4.1=79, 3827/1.8=71...(10) H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.5-9.0 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.1-10.1 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 2.4-2.7 3.9=97, 3831/1.8=73...(9) H ARG 66 - HB3 GLU 381 far 0 37 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.43: * H GLU 81 + HB2 GLU 81 OK 43 43 100 100 3.6-3.6 3.9=96, 3830/1.8=72...(10) H ARG 66 - HB2 GLU 381 far 0 63 0 - 8.4-9.6 H ARG 66 - HB2 GLU 413 far 0 98 0 - 10.0-11.0 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 = 0.99: QD1 LEU 62 + HG2 GLU 413 OK 99 99 100 100 2.7-5.5 2.1/8211=90, 3835/1.8=85...(8) Violated in 2 structures by 0.03 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HG2 GLU 413 OK 100 100 100 100 4.7-5.5 8211=96, 3834/1.8=82...(8) Violated in 5 structures by 0.08 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 62 + HG3 GLU 413 OK 95 95 100 100 4.5-5.2 2.1/3835=85, 8211/1.8=83...(9) Violated in 5 structures by 0.07 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 62 + HG3 GLU 413 OK 89 89 100 100 2.0-4.4 2276/1.8=73, 3837/491=66...(10) Violated in 0 structures by 0.00 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 413 OK 100 100 100 100 3.7-4.2 2.1/3837=79...(23) QD1 LEU 73 + HA ARG 66 OK 42 54 100 77 4.9-5.6 8279=40, 3148/8234=32...(5) QD2 LEU 62 - HA ARG 66 far 0 57 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 413 OK 99 99 100 100 2.4-4.5 1619/1623=65...(22) QD1 LEU 62 - HA ARG 66 far 8 55 15 - 5.4-5.9 Violated in 5 structures by 0.06 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 4.2-4.8 3839/1.8=84...(6) Violated in 0 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: * QB ALA 116 + HG3 GLU 113 OK 97 100 100 98 4.6-4.8 3842/1431=73...(5) Violated in 20 structures by 0.27 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: HG LEU 62 + HG2 GLU 413 OK 99 99 100 100 3.3-4.6 2.1/8211=91, 2.1/3832=79...(7) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 - HG2 GLU 113 far 7 71 10 - 6.2-7.0 QB ALA 63 - HG2 GLU 413 far 0 100 0 - 6.9-7.7 Violated in 20 structures by 1.29 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.93: * QB ALA 116 + HA GLU 113 OK 93 93 100 100 2.5-2.7 1623=86, 1285/567=35...(18) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.3-7.8 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 8.4-8.9 QG2 THR 56 - HA GLU 413 far 0 78 0 - 9.9-10.4 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.9-10.1 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 2.3-2.5 8234=97, 2425/2.5=51...(18) QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.2-8.0 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 8.3-8.7 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 9 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 366 OK 58 58 100 100 3.8-4.0 2.1/8234=92, 3147/2.5=83...(18) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 6.1-6.5 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.5-8.7 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-6.9 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.8-8.0 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 9.1-10.0 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 9.3-9.6 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 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 - 6.2-9.1 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 7.6-8.7 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 7.9-9.4 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 - 6.6-8.2 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.98: * HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-2.4 3.0=100 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 5.0-6.4 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 5.7-7.9 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.7-8.1 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 7.2-8.2 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.3-8.3 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 9.3-10.7 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 6 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 3.0-3.0 3.0=100 * HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 3.0-3.0 3.0=99, 2907/3.0=39...(9) HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 5.2-6.8 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.0-7.2 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 7.2-9.6 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 9.2-9.5 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 4 assignments used, quality = 1.00: * HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.3-5.6 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 7.5-8.5 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.8-8.7 Violated in 10 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 99 2.5-2.6 3.0=98, 3.0/1431=40...(7) HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.0-11.7 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 9.3-10.0 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 9.4-10.1 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 4 assignments used, quality = 1.00: * HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 6.8-7.0 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 7.7-8.9 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 8.3-9.5 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 2 assignments used, quality = 0.99: * HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 3.0-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LEU 65 + HA ARG 66 OK 26 31 100 85 4.4-4.5 ~943=21, 1.8/2355=17...(18) HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 QB ALA 61 - HA GLU 413 far 0 68 0 - 7.1-7.8 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.6-7.8 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 7.9-9.0 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.9-8.3 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.1-8.7 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 8.3-9.0 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 9.6-10.9 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.9-10.5 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 10 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 GLU 125 - QB GLU 99 far 0 48 0 - 5.2-10.3 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.9-8.3 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.3-6.5 HG LEU 122 - QB GLU 99 far 0 49 0 - 8.0-9.3 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 8.1-11.9 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.9-9.1 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 9.3-10.1 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 109 + QB GLU 114 OK 100 100 100 100 2.9-3.2 553/3857=59, 3867/2.5=59...(11) HA GLU 41 - QB GLU 114 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: * H SER 111 + QB GLU 114 OK 99 100 100 99 2.8-3.3 1260=52, 1259/2.5=49...(15) H GLN 107 - QB GLU 114 far 0 98 0 - 7.9-8.4 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 2.4-2.5 3.5=96, 1276/2.5=60...(15) H LEU 118 - QB GLU 114 far 10 100 10 - 4.8-5.2 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 2.3-2.4 4.0=71, 534/1277=62...(18) H VAL 104 - QB GLU 114 far 0 83 0 - 9.0-9.4 H GLY 121 - QB GLU 114 far 0 83 0 - 9.3-9.7 H GLU 41 - QB GLU 114 far 0 89 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-4.5 3874/2.5=95, 565/3859=88...(7) H LEU 89 - QB GLU 114 far 0 100 0 - 8.8-9.3 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 99 100 100 99 4.7-4.9 535/1277=66, 3875/2.5=56...(9) * H GLY 110 + QB GLU 114 OK 94 95 100 99 4.4-4.6 537/3857=63...(13) Violated in 18 structures by 0.04 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 4.0-4.3 3867/1.8=83, 3856/2.5=82...(6) HA PRO 126 - QG GLU 354 far 0 64 0 - 7.2-13.0 HA GLU 41 - HG3 GLU 114 far 0 100 0 - 9.9-11.4 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 1 assignment used, quality = 1.00: * H SER 111 + HG3 GLU 114 OK 100 100 100 100 3.5-4.0 3857/2.5=86, 1259/1.8=85...(6) Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 114 + HG3 GLU 114 OK 99 99 100 100 3.1-3.2 1276/1.8=84, 1277/2.5=82...(10) H ARG 123 - QG GLU 354 far 8 60 13 - 5.0-6.7 H LEU 118 - HG3 GLU 114 far 0 99 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 4.4-4.5 1281/1.8=82, 3859/2.5=81...(11) H GLY 128 - QG GLU 354 far 0 99 0 - 6.4-13.6 H GLY 121 - QG GLU 354 far 0 83 0 - 7.5-8.7 H GLU 41 - HG3 GLU 114 far 0 87 0 - 9.7-12.0 H VAL 104 - QG GLU 354 far 0 83 0 - 10.0-10.9 Violated in 20 structures by 0.22 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 114 OK 99 99 100 99 5.4-5.5 3871/1.8=76, 535/3864=73...(5) H GLY 110 + HG3 GLU 114 OK 92 93 100 99 5.3-5.5 1253=72, 537/3863=62...(7) Violated in 20 structures by 0.19 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: * HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 5.4-5.6 3856/2.5=78, 3862/1.8=75...(5) Violated in 20 structures by 0.88 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 4.5-5.1 1259=100, 3857/2.5=88...(7) Violated in 19 structures by 0.38 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.94: * H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.9-2.5 1276=74, 1277/2.5=69...(12) H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.0-7.5 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 4.1-4.5 1281=92, 3859/2.5=79...(12) Violated in 17 structures by 0.14 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 114 OK 93 95 100 98 4.3-4.9 536/3869=70, 3875/504=64...(7) H GLY 110 - HG2 GLU 114 far 0 76 0 - 6.6-7.0 Violated in 17 structures by 0.13 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 4.5-5.0 574/577=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 2 assignments used, quality = 0.97: * H ALA 115 + HA GLU 114 OK 97 97 100 100 3.6-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 9.2-9.8 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 3 assignments used, quality = 0.97: * H ALA 116 + HA GLU 114 OK 97 100 100 97 4.0-4.3 565/3.6=53, 976/2.5=45...(8) H GLN 59 - HA TYR 52 far 0 58 0 - 9.0-9.2 H GLN 59 - HA GLU 414 far 0 92 0 - 9.4-9.7 Violated in 20 structures by 0.53 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 99 5.3-5.4 536/2.9=75, 3871/504=55...(7) H GLY 110 - HA GLU 114 far 0 76 0 - 7.6-7.8 Violated in 20 structures by 0.97 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.40: QD1 ILE 100 + QG GLU 354 OK 40 66 100 61 3.2-4.0 3486/243=26, 8114/231=19...(5) QG2 ILE 100 - QG GLU 354 poor 12 98 25 47 4.7-5.6 3.2/8117=16...(6) QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 5.2-5.5 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.2-6.1 QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 7.1-7.3 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.2-8.1 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 7.4-8.3 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 8.6-9.5 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 8.9-11.2 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 9.5-9.9 Violated in 16 structures by 0.19 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 - 7.0-7.5 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 9.0-11.7 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 9.4-10.9 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 - 7.8-9.0 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 8.1-11.7 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.29: QD2 LEU 118 + HG2 GLU 114 OK 29 98 33 90 5.2-5.6 1278/3869=38...(7) QD1 LEU 118 - HG2 GLU 114 far 0 68 0 - 7.3-7.5 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 7.4-8.7 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 7.8-8.9 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 8.9-9.6 Violated in 20 structures by 1.53 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 98 98 100 100 2.8-3.2 3879/2.5=76...(13) * QD1 LEU 118 + QB GLU 114 OK 66 68 100 96 4.6-4.9 ~3879=47, ~3882=45...(11) QD1 LEU 93 - QB GLU 114 poor 20 60 33 - 5.2-6.2 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 7.6-8.3 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 8.2-8.5 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.5-8.6 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 6.8-8.4 Violated in 20 structures by 2.39 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.59: * QD2 LEU 118 + HA GLU 114 OK 59 63 100 94 3.7-3.9 1278/2.9=49, 3879/504=41...(8) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.2-6.5 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.9-8.1 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 8.0-8.3 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.4-9.5 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.6-8.8 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.2-9.3 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 9.5-9.7 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.7-10.1 QD2 LEU 86 - HA GLU 114 far 0 100 0 - 9.9-10.7 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 1.8-3.5 2.1/3960=71, 3959=68...(15) QG1 VAL 119 + HA ALA 115 OK 50 92 73 76 3.4-6.1 3959=29, 3969/584=25...(7) Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 1.9-2.0 2.1/3942=55, 3937=45...(17) * QD1 LEU 118 + HA ALA 115 OK 59 61 100 97 2.0-2.4 3942=56, 2.1/3937=37...(15) QD1 LEU 93 - HA ALA 115 poor 17 53 33 - 4.0-5.7 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.0-5.3 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 5.1-7.8 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.5-5.6 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.7-6.1 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 6.1-6.6 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 7.4-7.7 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 7.7-8.3 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.7-8.2 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.9-9.2 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 9.2-9.7 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 416 OK 92 92 100 100 5.6-5.8 1619/2.1=95, 978/3.0=68...(13) QD1 LEU 62 - HA ALA 415 far 0 84 0 - 7.2-7.6 Violated in 20 structures by 1.07 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 3.8-4.5 8208/2.1=90, 2.1/3885=90...(17) QD2 LEU 62 - HA ALA 415 far 4 89 5 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 10 assignments used, quality = 0.98: * HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 3.0-3.3 1682/2.1=44, 3698/3.0=44...(19) HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.8-10.3 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 6.9-7.4 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.1-10.1 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.2-8.7 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 7.3-7.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 9.1-9.3 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.1-10.2 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.3-11.8 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.9-12.8 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 14 assignments used, quality = 0.96: * HG LEU 118 + HA ALA 115 OK 91 92 100 99 2.1-2.2 2.1/3942=79, 2.1/3937=64...(12) HG LEU 118 + HA ALA 116 OK 51 84 100 60 4.7-4.8 1293/3.6=28, 974/2.9=23...(5) QB ALA 61 - HA ALA 416 far 0 61 0 - 6.0-6.3 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.1-7.6 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.3-7.5 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.5-8.6 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.6-8.8 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.7-7.9 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.7-8.0 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.8-8.4 HG LEU 122 - HA ALA 116 far 0 84 0 - 8.0-9.0 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.6-9.4 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.6-9.8 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.9-10.3 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 = 1.00: HG2 PRO 109 + HA ALA 115 OK 91 92 100 99 4.5-4.8 1.8/3887=56, ~3686=30...(16) HB3 PRO 58 + HA ALA 416 OK 82 82 100 100 3.0-3.2 8252=63, 2138/2.1=55...(18) QB GLU 114 + HA ALA 115 OK 70 76 100 92 3.8-3.8 3859/3.0=39, 976/3.6=31...(13) HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.2-6.7 QB GLN 59 - HA ALA 416 far 0 77 0 - 6.4-6.6 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-6.8 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 7.5-7.8 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.6-7.9 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 8.4-8.6 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.5-8.8 QB GLN 59 - HA ALA 415 far 0 85 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 416 OK 99 100 100 99 3.5-3.8 2.3/8252=61, 2.3/2136=50...(16) HB VAL 119 + HA ALA 116 OK 98 98 100 100 2.3-4.6 3960=96, 2.1/3959=47...(11) HB VAL 119 - HA ALA 115 poor 16 92 33 54 4.6-6.5 1309/584=23, 2.1/3883=22...(4) HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.4-6.5 QG GLU 54 - HA ALA 416 far 0 100 0 - 7.9-8.4 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 8.0-8.3 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.2-9.2 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 8.9-10.3 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 9.3-9.4 Violated in 1 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 3 out of 7 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.8-2.1 117=93, 176/2.1=66...(16) HE22 GLN 59 + HA ALA 416 OK 95 97 100 98 3.7-4.3 856/2.1=67, ~850=47...(15) QD PHE 92 + HA ALA 116 OK 92 93 100 99 4.8-5.0 3.8/117=50, ~162=40...(14) HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.7-6.1 QD PHE 92 - HA ALA 115 far 0 86 0 - 5.7-6.0 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 6.6-7.3 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 7.3-8.4 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 2.6-3.0 2.2/117=84, 1657/2.1=71...(17) * QE PHE 92 + HA ALA 115 OK 73 75 100 98 4.1-4.4 ~145=56, 1688/2.1=55...(12) Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 6 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.8 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 OK 50 89 60 94 4.9-5.2 840/2.1=46, 4.3/8252=35...(12) H GLN 59 - HA ALA 415 far 0 81 0 - 9.5-9.8 H GLN 101 - HA ALA 115 far 0 91 0 - 9.6-10.0 H GLN 101 - HA ALA 116 far 0 97 0 - 9.7-10.1 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 6 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...(7) * H LEU 118 + HA ALA 115 OK 94 97 100 97 3.4-3.5 586=53, 3921/3942=42...(10) H LEU 118 + HA ALA 116 OK 84 89 100 93 4.8-4.9 574/3.6=66, 586=43...(7) H GLU 114 - HA ALA 116 far 0 93 0 - 6.7-6.8 H ARG 123 - HA ALA 116 far 0 79 0 - 8.1-8.7 H ARG 123 - HA ALA 115 far 0 87 0 - 9.8-10.5 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 6 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 - 5.2-5.3 H VAL 104 - HA ALA 115 far 0 97 0 - 6.4-6.8 H GLY 121 - HA ALA 116 far 0 91 0 - 6.6-6.8 H GLY 121 - HA ALA 115 far 0 97 0 - 7.6-7.8 H VAL 104 - HA ALA 116 far 0 91 0 - 8.8-9.1 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 3.9-3.9 1624=91, 1294/2.9=79...(10) QG2 THR 56 + HA GLU 53 OK 65 70 100 92 4.6-4.8 ~2101=33, ~2120=32...(12) 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 6 assignments used, quality = 0.98: * HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.6-2.6 3.0=100 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.5-8.7 QB ARG 123 - HA GLU 353 far 0 98 0 - 7.8-9.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.4-8.7 HB VAL 104 - HA ALA 117 far 0 97 0 - 8.9-9.0 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 9.1-9.4 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 1 assignment used, quality = 0.59: * HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 2.9-3.9 1.8/1492=73, 1485=58...(6) Violated in 7 structures by 0.05 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 3.2-3.9 1492=91, 1.8/1485=70...(8) QB TYR 52 + HA GLU 53 OK 64 79 100 81 4.4-4.5 ~2073=26, ~799=26...(9) Violated in 5 structures by 0.02 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.90: HB3 ASP 120 + QB ALA 117 OK 78 78 100 100 4.3-5.0 3899/2.1=80, 1.8/1490=70...(7) * HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 3.4-3.5 907/3.7=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 3 assignments used, quality = 1.00: * H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 8.4-8.6 H ALA 61 - HA ALA 417 far 0 71 0 - 9.8-10.4 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 1 assignment used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 8.4-8.9 Violated in 20 structures by 5.58 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 86 3.7-3.9 625=54, 1494/1485=44...(4) * H ALA 55 + HA GLU 53 OK 78 100 100 78 3.3-3.4 810/3.0=32, 4.7/718=29...(7) Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.97: H GLY 121 + HB2 LEU 118 OK 84 87 100 97 4.9-5.0 3909/1.8=79, 1857/3.0=77...(4) * H VAL 104 + HB2 LEU 118 OK 78 87 100 90 5.2-5.6 ~3586=47, ~3941=39...(6) H GLY 128 - HB2 LEU 118 far 5 99 5 - 6.2-21.7 H ALA 115 - HB2 LEU 118 far 0 100 0 - 7.2-7.4 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 2.55 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.81: H GLY 121 + HB3 LEU 118 OK 81 87 100 93 5.4-5.6 1857/3.0=77, 3907/1.8=41...(4) ! H VAL 104 - HB3 LEU 118 far 0 87 0 - 6.7-7.1 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.8-7.1 H GLY 128 - HB3 LEU 118 far 0 99 0 - 7.1-23.1 Violated in 20 structures by 0.82 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 122 - HG LEU 118 far 0 95 0 - 8.4-9.3 HA ARG 108 - HG LEU 118 far 0 87 0 - 8.9-9.2 HB2 SER 111 - HG LEU 118 far 0 96 0 - 9.1-10.7 Violated in 20 structures by 3.34 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 - 6.2-6.7 Violated in 20 structures by 2.48 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 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 115 + HG LEU 118 OK 98 99 100 100 4.6-4.7 3917/2.1=83, ~3942=50...(10) H GLY 121 + HG LEU 118 OK 93 97 100 96 5.6-5.8 619/888=59, 3909/3.0=58...(5) H VAL 104 - HG LEU 118 far 0 97 0 - 6.2-6.5 H GLY 128 - HG LEU 118 far 0 92 0 - 9.0-22.8 Violated in 7 structures by 0.01 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 4.9-5.6 2.7/3934=84, 4.0/3933=68...(11) HE22 GLN 59 - QD2 LEU 418 lone 2 93 33 8 6.0-6.6 627/1313=8 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.7-6.9 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.8-7.1 Violated in 20 structures by 0.70 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 3 out of 3 assignments used, quality = 1.00: * HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 4.1-5.2 2.7/3934=80, 1.7/3914=72...(14) H GLN 107 + QD2 LEU 118 OK 84 85 100 99 5.4-5.6 3.4/3933=73...(12) H SER 111 + QD2 LEU 118 OK 49 65 78 96 5.5-6.0 566/3917=38...(13) Violated in 8 structures by 0.02 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 2.1-2.5 3.0/887=69, 3921/2.1=64...(16) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: * H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.4-3.7 3704/3689=65...(20) H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.8-6.2 H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.9-6.3 H GLY 128 - QD2 LEU 118 far 0 92 0 - 7.5-20.8 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 3.5-4.5 2.7/3936=92, 3914/2.1=84...(13) HZ PHE 92 + QD1 LEU 118 OK 35 99 100 35 5.7-6.4 627/1313=17, 183/8177=13 QD PHE 92 - QD1 LEU 118 lone 16 87 90 20 6.0-6.6 153/8177=11, 148/8292=9 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.5-4.3 2.7/3936=84, 4.0/3935=69...(14) * H GLN 107 + QD1 LEU 118 OK 84 85 100 99 4.3-4.5 3.4/3935=79...(11) H SER 111 - QD1 LEU 118 far 0 65 0 - 6.5-6.7 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 3.5-3.6 3916/2.1=72, 3912/2.1=69...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.6-6.8 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 92 100 100 92 3.4-3.7 3.0/3941=67, ~3938=37...(9) H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.4-4.7 3.0/3942=74, 3917/2.1=70...(16) H GLY 121 - QD1 LEU 118 far 12 100 13 - 5.5-5.9 H GLY 128 - QD1 LEU 118 far 0 76 0 - 6.3-19.1 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 - 7.7-8.2 Violated in 20 structures by 3.56 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.95: * HA PRO 109 + QD1 LEU 118 OK 95 100 100 95 5.1-5.4 3.6/3940=60, ~3689=56...(9) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.2-16.4 Violated in 20 structures by 1.07 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 - 5.4-7.3 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 - 5.4-7.3 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.5-5.9 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 2 assignments used, quality = 1.00: * HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.8-2.9 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 10.0-10.3 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 2.8-3.0 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.8-7.1 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 3 65 5 - 4.2-4.6 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.8-6.7 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.0-7.4 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.0-7.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 8.6-9.1 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 9.7-15.4 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 32 65 100 49 1.9-2.0 3.0/3941=27, ~3938=12...(6) HB3 ARG 103 - QD1 LEU 118 lone 5 78 73 9 3.8-4.9 4.7/3922=7, 534/3931=2 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.2-5.2 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 7.3-7.9 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.7-7.9 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.4-13.9 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.98: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 1.9-2.0 3.2=85, 3.0/886=38...(11) QB GLU 114 - QD1 LEU 118 far 0 99 0 - 4.6-4.9 ! HG2 PRO 109 - QD1 LEU 118 far 0 92 0 - 4.8-5.0 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.9-6.0 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.3-8.8 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.6-9.9 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.9-3.1 3.2=100 QB GLU 114 + QD2 LEU 118 OK 90 95 100 96 2.8-3.2 2.5/3879=47...(14) HG2 PRO 109 + QD2 LEU 118 OK 22 81 28 98 4.5-5.0 2.3/3689=69, 2.3/3939=40...(17) HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.1-8.4 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 9.0-9.4 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 2 assignments used, quality = 0.99: * QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 2.8-3.1 3935/2.1=71, 2.1/3934=63...(12) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 9.6-14.6 Violated in 0 structures by 0.00 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 2.1-2.9 2.1/3933=73, 3936/2.1=69...(14) HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.3-9.4 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.98: * QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 2.4-2.7 3933/2.1=62, 2.1/3936=58...(13) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.4-13.4 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.2 2.1/3935=77, 3934/2.1=69...(15) HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 9.1-10.2 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: * HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.9-2.0 3942/2.1=80, 3.0/3917=54...(17) HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.5-5.6 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 6.4-6.9 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.4-6.7 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 7.0-7.4 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 7.2-7.3 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 8.0-18.7 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.7-9.2 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.0-9.4 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 6 assignments used, quality = 0.83: * HA VAL 104 + QD2 LEU 118 OK 83 89 100 93 3.8-4.2 3941/2.1=43, 3586/3.2=39...(10) QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.6-18.7 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-6.9 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 7.4-8.0 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.5-8.9 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 9.1-9.5 Violated in 16 structures by 0.09 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.76: * HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 4.9-5.5 3940/2.1=87, 3.0/3689=84...(15) Violated in 20 structures by 0.96 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 97 4.8-5.0 3939/2.1=52, 3.6/3924=42...(14) Violated in 20 structures by 1.26 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.91: * HA VAL 104 + QD1 LEU 118 OK 91 99 100 92 2.0-2.2 3586/3.2=38...(11) HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.8-8.0 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.9-8.2 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 8.1-8.9 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 8.2-8.3 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.9-9.4 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 7 assignments used, quality = 0.94: * HA ALA 115 + QD1 LEU 118 OK 94 99 100 96 2.0-2.4 3937/2.1=53, 3888/2.1=34...(14) HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.0-5.3 HA GLN 105 - QD1 LEU 118 far 0 60 0 - 5.5-5.8 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.9-6.4 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.4-17.4 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 8.4-9.0 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 9.5-9.8 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 = 0.80: HA VAL 119 + HG LEU 118 OK 80 100 100 81 4.4-4.6 ~1310=37, ~1311=36...(5) Violated in 14 structures by 0.09 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 - HA VAL 119 far 4 85 5 - 5.3-6.6 HG LEU 96 - HA VAL 119 far 0 76 0 - 7.1-7.3 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.4-9.1 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 8.7-11.0 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.3-9.9 Violated in 20 structures by 1.45 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 3.5-4.1 3953/3958=75...(14) HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 4.2-4.9 1879=97, 1.8/1882=82...(11) Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.98: * QG2 ILE 100 + HA VAL 119 OK 88 100 100 88 2.5-2.8 1610/3.2=48, 3.2/2730=27...(12) QD1 LEU 122 + HA VAL 119 OK 58 63 100 92 1.9-2.1 4006=51, 2.1/4002=41...(10) QD2 LEU 122 + HA VAL 119 OK 54 60 98 93 4.1-4.7 2.1/4006=58, 2.1/4002=41...(10) QQG VAL 104 - HA VAL 119 poor 7 71 30 31 4.5-4.9 3591/3947=17...(3) QD1 ILE 100 - HA VAL 119 far 4 89 5 - 4.7-5.3 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.5-5.7 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.8-6.2 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 4.7-5.0 3319/3958=89...(14) Violated in 1 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.9-4.3 1744/3958=95...(16) 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 1.8-2.1 1744=92, 2.1/3951=67...(17) Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.25: QD2 LEU 62 + QG1 VAL 419 OK 25 100 30 83 4.7-5.8 166/163=57, 8215/151=36...(5) Violated in 20 structures by 1.54 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 2.0-3.4 3319=87, 2.1/3949=62...(17) Violated in 9 structures by 0.11 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 3 assignments used, quality = 0.96: HG LEU 96 + QG1 VAL 119 OK 80 85 95 99 4.1-4.3 2.1/3951=71, 2.1/3949=69...(10) HB2 LEU 122 + QG1 VAL 119 OK 79 99 88 91 3.6-5.0 1882/3958=36...(11) HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 5.0-8.6 Violated in 20 structures by 0.43 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.90: HG12 ILE 100 + QG1 VAL 119 OK 90 100 95 94 3.3-4.7 3468/3951=44...(11) HB3 LEU 122 - QG1 VAL 119 far 7 99 8 - 5.1-6.2 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 9.2-10.9 Violated in 13 structures by 0.51 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 4 out of 9 assignments used, quality = 0.88: HG LEU 118 + QG2 VAL 119 OK 57 87 100 65 3.3-3.7 3943/3.2=40...(4) HB VAL 104 + QG2 VAL 119 OK 40 95 100 43 2.7-5.0 3589/1754=42, ~3946=1 * HG LEU 122 + QG2 VAL 119 OK 34 87 43 92 4.6-6.0 4002/3.2=43, ~4006=32...(9) QB ARG 123 + QG2 VAL 119 OK 32 81 50 78 3.8-6.1 2.6/4025=67...(3) HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.4-8.6 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.4-8.0 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.4-11.9 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 9.2-11.0 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.5-10.4 Violated in 0 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 = 0.96: * HG LEU 96 + QG2 VAL 119 OK 85 85 100 100 3.9-4.8 2.1/1753=77, 2.1/1754=77...(14) HB2 LEU 122 + QG2 VAL 119 OK 76 99 83 93 3.5-5.6 1882/3.2=45, 3952/2.1=39...(9) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 5.4-9.4 Violated in 11 structures by 0.27 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.89: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 3.0-5.7 1491=84, 804/806=81...(5) QB TYR 52 - QG2 VAL 419 far 15 100 15 - 5.4-6.6 Violated in 8 structures by 0.31 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 2.4-2.6 3.2=93, 2.9/3969=52...(13) Violated in 2 structures by 0.01 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: * HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.8-3.5 3960/2.1=69, 3883=58...(14) HA ALA 115 + QG1 VAL 119 OK 41 81 73 71 3.4-6.1 3883=30, 1759/2.1=19...(7) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.6-9.5 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.94: * HA ALA 116 + HB VAL 119 OK 94 98 100 96 2.3-4.6 3959/2.1=46, 3890=42...(11) HA ALA 115 - HB VAL 119 poor 18 81 23 - 4.6-6.5 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.8-11.3 Violated in 13 structures by 0.54 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...(13) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: * HZ PHE 92 + HB VAL 119 OK 99 99 100 100 3.0-4.8 174/2.1=95, 181/2.1=91...(14) HE22 GLN 59 - HB VAL 419 poor 12 90 28 47 4.7-8.3 627/1309=17, 3976/2.1=14...(6) QD PHE 92 - HB VAL 119 far 6 83 8 - 6.1-7.0 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 8.6-10.3 Violated in 7 structures by 0.02 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 1309=90, 1312/2.1=75...(10) Violated in 11 structures by 0.11 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.6-3.9 806/2.1=67, 3970/2.1=65...(10) Violated in 11 structures by 0.06 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 119 + QG1 VAL 119 OK 99 99 100 100 2.0-3.7 1312=96, 1309/2.1=56...(14) H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.2-16.9 H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.9-11.3 Violated in 7 structures by 0.23 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 2.0-3.9 807=94, 3968/2.1=74...(10) H ALA 55 - QG1 VAL 419 far 0 100 0 - 7.7-10.8 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 = 0.98: * HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 2.1-3.7 174=92, 2.2/163=66...(15) QD PHE 92 + QG1 VAL 119 OK 69 97 73 99 4.5-5.7 2.2/163=66, 3.8/174=44...(13) HE22 GLN 59 - QG1 VAL 419 far 7 99 8 - 4.6-6.6 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.4-5.9 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 6.0-9.4 Violated in 5 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: * QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.8-4.2 163=99, 2.2/174=69...(18) Violated in 7 structures by 0.15 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: * HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.0-3.4 181=89, 174/2.1=75...(17) QD PHE 92 + QG2 VAL 119 OK 92 97 95 100 4.6-4.9 151/2.1=65, 2.2/3977=58...(16) HE22 GLN 59 + QG2 VAL 419 OK 40 99 68 60 3.7-6.6 164/841=26, 8260/2131=15...(7) H LEU 96 - QG2 VAL 119 poor 17 63 33 81 5.4-6.5 4.7/1753=43, 4.7/1754=43...(6) HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.6-8.9 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 2.8-3.4 163/2.1=92, 2.2/181=85...(20) QD PHE 50 - QG2 VAL 419 far 0 76 0 - 8.7-9.2 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 2 assignments used, quality = 1.00: * H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.5-5.2 616/3.2=85, 1328/2.1=82...(8) HE21 GLN 101 - QG2 VAL 119 poor 20 60 33 - 6.3-8.1 Violated in 10 structures by 0.04 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 2.1-2.6 1312/2.1=83, 1309/2.1=79...(14) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.8-10.8 Violated in 2 structures by 0.01 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 1.9-4.0 806=95, 3968/2.1=72...(11) H ALA 55 - QG2 VAL 419 far 0 100 0 - 8.3-10.4 Violated in 7 structures by 0.04 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 2.6-2.8 2.9=100 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 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 - 5.8-6.1 H VAL 104 - QA GLY 121 far 0 99 0 - 9.0-9.6 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 2.8-2.9 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 3.3-3.5 3.6=98, 603/3.0=58...(11) Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: * H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.5-2.7 1326=86, 1327/1.8=69...(22) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 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 1.9-2.3 1324=99, 3995/2.1=77...(18) HE21 GLN 59 - HG LEU 422 far 0 57 0 - 9.5-10.6 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 4.2-4.3 593/1324=72, 3992/2.1=72...(11) H LEU 118 - HG LEU 122 far 0 100 0 - 6.0-7.0 Violated in 20 structures by 0.07 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 5 99 5 - 4.9-18.0 Violated in 20 structures by 7.04 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.3-3.7 1324/2.1=91, 3995/2.1=79...(21) H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.8-10.1 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 9.9-10.5 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 9.9-10.8 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 4.7-5.0 3.6/934=76, 3989/2.1=72...(12) H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.4-7.4 H GLN 82 - QD2 LEU 86 far 0 65 0 - 6.7-6.9 H ALA 43 - QD2 LEU 86 far 0 48 0 - 7.7-8.1 H GLU 114 - QD2 LEU 86 far 0 77 0 - 7.7-8.5 Violated in 20 structures by 0.72 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: * H ARG 103 + QD1 LEU 122 OK 96 99 100 97 3.7-4.3 240/4007=69, 2.9/3559=25...(15) H ILE 100 + QD1 LEU 122 OK 76 100 100 76 4.8-5.8 3.0/4005=41...(7) 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 2.8-3.4 1324/2.1=75...(20) Violated in 3 structures by 0.01 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 5 99 5 - 4.7-15.4 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.4-8.4 Violated in 20 structures by 2.95 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 - 6.2-6.6 Violated in 20 structures by 2.23 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 68 100 100 68 2.0-2.8 4013/4014=16, 2.1/569=14...(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 - 4.4-6.0 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: * HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 31 65 65 72 4.4-5.9 4011/3.2=22, 4015/3.2=20...(16) HB3 GLU 125 - HB3 LEU 122 poor 14 99 50 29 3.3-9.8 ~3052=20, 3512/3.2=4...(5) HB VAL 104 - HB3 LEU 122 far 0 78 0 - 6.7-8.3 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.8-9.0 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.3-10.5 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 2.3-2.4 3.0=100 HG12 ILE 100 - HA LEU 122 far 12 100 13 - 4.5-5.6 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 2.8-3.7 4006/2.1=87, 616/1324=69...(10) 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 3.6-4.0 2.9/1324=89, 4.4/563=58...(16) QA GLY 127 - HG LEU 122 far 5 95 5 - 4.4-16.2 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.5-8.6 QA GLY 106 - HG LEU 122 far 0 100 0 - 9.6-10.4 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 = 0.91: * HA LEU 118 + HG LEU 122 OK 91 100 100 91 3.8-4.9 3.0/4017=68, 528=44...(5) HA ARG 103 - HG LEU 122 far 0 96 0 - 6.9-7.6 Violated in 4 structures by 0.04 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.97: * HA ILE 100 + QD1 LEU 122 OK 86 96 100 90 2.4-3.5 3461/4007=29, 425=22...(16) QA GLY 121 + QD1 LEU 122 OK 78 78 100 99 4.5-5.2 2.9/3995=66, 4.4/933=43...(14) HA GLN 105 - QD1 LEU 122 far 0 71 0 - 7.3-8.1 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.9-10.1 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 = 0.94: * HA VAL 119 + QD1 LEU 122 OK 94 100 100 94 1.9-2.1 4002/2.1=48, 616/3995=41...(11) 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 1.9-3.8 4008/2.1=49, 3546=34...(20) QD ARG 124 - QD1 LEU 122 far 0 87 0 - 5.8-9.6 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 7.0-7.7 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 7 assignments used, quality = 0.98: * QD ARG 103 + QD2 LEU 122 OK 95 100 100 95 1.8-3.3 4007/2.1=58, 3546=30...(17) HA LEU 73 + QD2 LEU 86 OK 54 72 100 76 3.2-4.1 2650/2.1=54, 3547/2.1=20...(10) QD ARG 124 - QD2 LEU 122 far 7 71 10 - 4.0-9.0 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 8.8-9.6 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 9.2-9.5 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 9.6-12.9 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 9.8-13.6 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 5 assignments used, quality = 0.99: * HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.3 3.2=98, 3.0/934=55...(20) HG12 ILE 100 + QD2 LEU 122 OK 25 100 35 71 4.1-5.0 4013/2.1=28, 3998/3.2=21...(14) QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.6-7.3 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 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 64 83 100 77 2.0-3.4 4015/2.1=19, 3.4/4008=16...(18) HB3 GLU 125 - QD2 LEU 122 poor 11 100 38 28 3.2-10.2 2.5/3052=18, 1337/1340=4...(6) HB VAL 104 - QD2 LEU 122 far 0 60 0 - 5.2-6.3 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.7-6.4 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.8-6.9 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.5-7.8 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 8.4-9.0 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 9.0-9.8 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.1-9.9 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 100 3.1-3.2 3.2=71, 4014/2.1=64...(20) * HG2 ARG 103 + QD2 LEU 122 OK 52 65 100 80 1.9-4.0 2.5/4008=24, ~4007=18...(15) QB ARG 66 - QD2 LEU 386 far 0 78 0 - 8.4-8.6 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.7-9.8 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 9.5-10.0 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 9.6-10.0 Violated in 18 structures by 0.10 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 2.5-2.8 3.2=83, 1.8/4014=78...(22) HG12 ILE 100 + QD1 LEU 122 OK 71 99 100 72 2.2-3.5 3998/4014=19...(14) HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 4 assignments used, quality = 0.83: * HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 97 1.9-2.2 3.2=55, 4012/2.1=32...(21) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 6.9-7.5 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.1-8.2 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.3-9.9 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 46 65 100 70 2.0-3.0 3.4/4007=17, 4011/2.1=17...(19) HB VAL 104 - QD1 LEU 122 lone 13 78 85 19 3.2-4.2 456=8, 3.0/452=6, 728/726=6 HG LEU 118 - QD1 LEU 122 far 7 98 8 - 3.7-4.9 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.2-10.3 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.7-7.3 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 9.2-10.1 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 2.9-3.0 3.0=100 HG12 ILE 100 + HG LEU 122 OK 26 99 33 82 4.3-5.4 4013/2.1=33, 3998/3.0=27...(13) HB2 LEU 96 - HG LEU 122 far 0 71 0 - 9.0-10.1 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 = 0.60: * HB3 LEU 118 + HG LEU 122 OK 60 76 95 84 4.6-5.8 3.0/4004=56, 1.8/534=35...(4) QB ALA 102 - HG LEU 122 far 0 100 0 - 8.2-8.7 Violated in 20 structures by 0.91 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 - 5.5-6.5 QQG VAL 104 - HG LEU 122 far 0 100 0 - 5.9-6.5 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 2.0-2.3 3.2=99 * QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.5-2.8 3.2=99 QD1 ILE 100 + HB3 LEU 122 OK 59 89 80 83 3.8-4.9 2.1/3473=25, 569/1.8=19...(14) QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 6.2-7.3 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 2.3-3.7 4039/2.5=79...(11) QD1 LEU 122 + HA ARG 123 OK 96 99 100 97 5.3-5.7 ~3992=42, ~3989=41...(12) QG2 ILE 100 + HA ARG 123 OK 48 71 100 68 4.5-5.8 ~4039=38, 3.2/3484=29...(6) QD2 LEU 122 - HA ARG 123 far 0 99 0 - 6.0-6.1 QQG VAL 104 - HA ARG 123 far 0 100 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 3 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 - 7.7-10.3 HB2 LEU 62 - QD ARG 423 far 0 100 0 - 9.9-12.2 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 4 78 5 - 3.5-5.8 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.6-6.8 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 6.0-8.6 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.4 2.6=100 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.1-9.3 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.3-13.5 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 7.4-10.8 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.0-9.3 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 9.2-11.1 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.9-11.5 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 = 0.82: * QG2 VAL 119 + QD ARG 123 OK 82 99 93 89 2.4-5.1 1756=63, 1761/4027=40...(5) Violated in 16 structures by 0.63 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 1.9-4.5 2729=97, 4039/2.6=60...(10) QD1 LEU 122 - QD ARG 123 poor 10 100 33 30 4.3-6.4 4021/1235=19, 1302/612=14 QD2 LEU 122 - QD ARG 123 far 5 100 5 - 5.6-7.5 QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.8-7.8 Violated in 14 structures by 0.13 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 1.9-3.7 4032/2.5=47, 4031/2.6=45...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 7.3-10.5 Violated in 2 structures by 0.01 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.96: HB VAL 119 + QD ARG 123 OK 85 99 98 88 3.6-5.2 2.1/4025=80...(4) QG GLU 54 + QD ARG 423 OK 55 100 100 55 1.9-3.2 2190/4040=33...(3) HG2 PRO 58 + QD ARG 423 OK 32 100 78 41 4.6-6.8 2179/4040=26, 1755/1756=21 HG2 PRO 97 - QD ARG 123 far 4 81 5 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.4 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 2.5-3.8 4027/2.6=69, 4035/2.5=63...(6) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: * HA ASP 120 + HG3 ARG 123 OK 99 100 100 99 2.1-5.3 4027/2.5=81, 4035/1.8=76...(5) HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.3-10.7 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 7.6-14.0 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 9.6-10.6 Violated in 6 structures by 0.10 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 2.0-3.5 1232=100, 4034/1.8=75...(12) HA LEU 122 - HG3 ARG 103 far 10 83 13 - 4.8-7.4 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.3-6.9 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.3-10.1 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 7.6-10.0 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.3-3.6 1232/1.8=76, 1231=63...(12) HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-7.6 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 5.5-7.9 HB2 SER 111 - HG LEU 86 far 0 71 0 - 6.1-8.5 HA PRO 75 - HG LEU 86 far 0 67 0 - 7.6-7.9 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.6-9.6 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 8.8-10.4 Violated in 1 structures by 0.00 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 3.4-5.5 4032/1.8=76, 4027/2.5=74...(5) HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.0-10.6 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 9.0-15.6 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 9.1-12.1 Violated in 17 structures by 0.39 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 5 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + HG3 ARG 103 OK 91 97 100 94 2.2-3.5 4007/2.5=44, 3555/1.8=20...(17) QD2 LEU 122 + HG3 ARG 103 OK 87 96 100 90 1.9-3.5 4008/2.5=33, 4012/1.8=29...(15) * QD1 ILE 100 + HG3 ARG 123 OK 81 100 93 88 2.5-4.8 4039/2.5=51, 2729/2.5=47...(6) QG2 ILE 100 + HG3 ARG 123 OK 34 71 75 63 3.4-6.1 ~4039=18, ~2729=18...(9) QG2 ILE 100 + HG3 ARG 103 OK 29 67 58 77 3.6-5.1 3.2/3549=34, ~3548=24...(8) QD1 LEU 122 - HG3 ARG 123 far 12 99 13 - 4.3-6.7 QQG VAL 104 - HG3 ARG 103 far 10 98 10 - 3.8-5.8 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.3-7.0 QD2 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.9-7.7 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 7.3-9.5 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 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 123 far 10 78 13 - 3.4-5.8 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 4.3-6.0 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 5.0-7.4 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 5.0-7.1 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 6.2-8.3 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.9-12.3 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 8.7-12.0 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 9.6-13.9 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 1.9-4.5 4007/2.5=38, 2.1/3050=20...(17) QD2 LEU 122 + HG2 ARG 103 OK 84 97 100 87 1.9-4.0 4008/2.5=29, 3050=23...(16) QD1 ILE 100 + HG2 ARG 123 OK 81 97 95 89 1.9-4.8 631=41, 2729/2.5=40...(11) * QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.7-7.5 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.8-5.8 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.7-7.3 QD2 LEU 122 - HG2 ARG 123 far 0 100 0 - 6.0-8.5 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.4-8.0 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 7.7-9.8 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 = 0.83: * QD1 ILE 100 + QB ARG 123 OK 83 99 100 83 3.8-4.3 2729/2.6=48, 631/2.5=29...(11) QG2 ILE 100 - QB ARG 123 far 2 95 3 - 4.7-5.7 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.9-6.2 QD2 LEU 122 - QB ARG 123 far 0 85 0 - 6.2-6.5 QQG VAL 104 - QB ARG 123 far 0 92 0 - 7.7-8.6 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.6-9.7 Violated in 20 structures by 0.84 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 2.5-3.8 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 3.1-4.5 4044/2.5=81, 4043/2.5=80...(12) H LEU 118 - QD ARG 123 far 0 99 0 - 7.6-8.8 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 4.0-5.4 3.0/4027=94, 806/4025=85...(6) H ALA 55 + QD ARG 423 OK 21 97 90 24 5.3-7.7 809/4028=23 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 2.1-4.4 4044/1.8=78, 4048/2.5=74...(10) H ARG 123 - HG3 ARG 103 far 0 88 0 - 7.1-8.4 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.3-10.4 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.2-11.6 Violated in 2 structures by 0.03 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 2.6-4.6 4043/1.8=73, 4048/2.5=72...(11) H ARG 123 - HG2 ARG 103 far 0 86 0 - 7.3-10.0 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.8-11.3 H LEU 118 - HG2 ARG 123 far 0 93 0 - 9.0-11.5 Violated in 15 structures by 0.22 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 2.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: * H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.6 3.5=97, 3565/2.5=49...(13) H LEU 118 - QB ARG 123 far 0 76 0 - 8.2-9.5 H ALA 61 - QB ARG 423 far 0 81 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: * QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.4=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 9.2-12.6 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) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 8.6-13.5 Violated in 1 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.94: * HB3 ARG 124 + QD ARG 124 OK 94 100 100 94 2.0-2.9 1.8/4051=70, 3.4=61...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.9-9.3 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 4 78 5 - 4.3-7.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 9.5-12.2 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 2.9-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.5-8.7 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 2.4-3.8 4.0=100 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.6-8.8 H ARG 124 - HB3 ARG 103 far 0 45 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-3.9 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 4.8-4.9 2.1/4062=92, 4064/1.8=81...(32) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.0-11.7 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 3.2-3.4 3331/3.0=80, 3513/1.8=77...(32) Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 * HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 3.0-3.0 3.0=52, ~437=24...(14) QG PRO 126 - HB3 GLU 125 poor 15 100 40 37 3.6-6.1 ~4082=10, ~4083=10...(7) QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.9-5.1 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 5.2-10.3 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.3-6.8 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 6.1-6.3 2.1/4065=91, 4060/1.8=83...(28) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.4-12.0 Violated in 20 structures by 0.79 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: * QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.5-4.6 4062/1.8=80, 3331/3.0=79...(29) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 5.1-6.3 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.6-11.7 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 6.7-14.6 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 5 assignments used, quality = 0.99: * HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.2-2.5 2.5=100 QG PRO 126 - QG GLU 125 poor 17 100 45 39 3.1-5.4 ~4082=9, ~4083=9...(8) QB GLU 99 - QG GLU 125 far 2 83 3 - 4.1-10.9 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 6.0-6.8 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 5.2-7.2 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.7-5.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 7.2-12.6 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.1-10.3 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 6 assignments used, quality = 1.00: * QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.9-4.9 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.6-7.8 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 7.8-13.3 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.2-10.3 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.7-3.8 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 2.2-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: * H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.8-2.8 4.1=87, 4074/1.8=82...(17) H GLY 127 - HB3 GLU 125 lone 2 89 55 3 2.6-7.2 4.8/4063=3 H GLN 101 - HB3 GLU 125 far 0 73 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: * H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.3-2.3 4.1=68, 1135/1.8=62...(19) H GLY 127 - HB2 GLU 125 poor 18 89 20 - 3.1-8.2 H GLN 101 - HB2 GLU 125 far 0 73 0 - 9.9-14.4 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 HA GLU 41 - HB2 PRO 109 far 0 76 0 - 9.3-10.6 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 8 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 4.8-4.9 3711/2.3=49, ~1255=29...(10) QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.8-8.1 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 6.5-6.6 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 6.7-7.2 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.1-7.2 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 9.4-17.2 HA GLU 54 - HB3 PRO 426 far 0 89 0 - 9.9-18.5 Violated in 20 structures by 0.21 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 - 8.5-8.8 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 3 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 81 5.3-5.4 ~1558=37, ~1566=34...(4) HA PRO 126 - HD3 PRO 98 far 0 95 0 - 9.7-19.0 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 1 assignment used, quality = 0.99: * HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.90: * HA GLU 125 + HD3 PRO 126 OK 90 100 100 90 2.3-3.0 4083/1.8=65, 3.8=48...(9) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 8.8-14.0 Violated in 5 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.92: * HA GLU 125 + HD2 PRO 126 OK 92 100 100 92 2.1-2.5 4082/1.8=69, 3.8=51...(9) Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 8.7-9.1 Violated in 20 structures by 4.81 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 5.3-5.8 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 8.4-8.5 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 3 assignments used, quality = 0.87: * HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 3.2-3.3 4096/1.8=89, 3.2/4092=60...(29) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 8.3-8.4 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 102 - HG3 GLN 101 far 0 76 0 - 6.0-6.1 Violated in 20 structures by 1.62 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 2.5-2.8 3503/1.8=88, 3.2/4090=61...(29) Violated in 0 structures by 0.00 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 99 4.6-4.8 1609/4092=48...(13) * QQG VAL 104 + HG3 GLN 101 OK 80 83 100 96 2.8-3.1 3596/1.8=64...(12) HB3 LEU 96 + HG3 GLN 101 OK 63 63 100 100 4.9-5.0 1.8/4090=67, ~4096=57...(28) QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.8-7.4 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 7.2-7.3 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 8.6-9.0 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 8.7-9.6 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.99: HA PRO 98 + HG3 GLN 101 OK 98 100 100 98 5.7-5.8 3438/4105=55, 476/3.5=52...(7) HA ALA 102 + HG3 GLN 101 OK 71 71 100 100 5.6-5.7 2.9/4104=59, 4.9/4089=48...(13) HA ARG 103 - HG3 GLN 101 far 0 71 0 - 8.4-8.6 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.7-8.7 Violated in 20 structures by 0.70 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 3 out of 8 assignments used, quality = 0.99: HA PRO 98 + HG2 GLN 101 OK 93 100 100 93 5.0-5.2 3438/4109=43...(7) HA ALA 102 + HG2 GLN 101 OK 70 71 100 99 4.2-4.3 2.1/4097=41, 4.9/656=35...(15) * HA ALA 102 + QG GLN 105 OK 41 43 100 96 3.8-4.0 1587/2.1=54, 513/4.3=36...(9) HA ARG 103 - QG GLN 105 far 0 43 0 - 6.7-6.8 HA PRO 98 - QG GLN 105 far 0 70 0 - 7.2-7.5 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.6-7.8 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 8.0-8.1 HA GLU 99 - QG GLN 105 far 0 69 0 - 9.1-9.3 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 3 assignments used, quality = 0.71: * HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 4.6-4.7 4090/1.8=57, 3.2/3503=52...(25) HB2 LEU 96 - QG GLN 105 far 0 43 0 - 8.1-8.5 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 9.0-9.1 Violated in 20 structures by 0.89 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 75 76 100 99 4.9-5.2 3593/3596=39, 5.0/656=38...(15) QB ALA 102 + QG GLN 105 OK 43 46 100 94 4.9-5.1 ~1587=49, ~496=30...(9) QB ALA 42 - QG GLN 105 far 0 41 0 - 9.7-11.5 Violated in 20 structures by 0.55 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 0 70 0 - 5.3-5.8 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 6.6-6.9 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.4-8.7 HB2 GLU 41 - QG GLN 105 far 0 70 0 - 8.9-10.5 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 9.0-9.1 QB GLU 99 - QG GLN 105 far 0 66 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 4 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 - 5.5-5.9 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 7.8-7.9 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.2-9.4 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 3.7-3.7 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 87 97 100 90 2.8-3.2 1229=50, 1228/1.8=43...(6) 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 2 assignments used, quality = 0.97: * H LEU 96 + HG3 GLN 101 OK 97 97 100 100 4.4-4.6 1183/1.8=88...(15) QD PHE 92 - HG3 GLN 101 far 12 99 13 - 6.6-7.1 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 = 0.95: * H ARG 103 + HG3 GLN 101 OK 95 100 100 95 6.2-6.5 4.5/4104=56, 244/4089=38...(8) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.8-6.8 Violated in 20 structures by 1.27 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 2.7-2.8 3.5=100 H ALA 95 - HG3 GLN 101 poor 20 97 28 75 5.3-5.6 445/4101=35...(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 5.0-5.1 1213/3.0=88, 1214/3.0=85...(15) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.7-8.0 Violated in 20 structures by 0.38 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 4.2-4.3 4109/1.8=82, 1135/3.0=77...(20) H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.7-10.0 Violated in 20 structures by 0.19 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 89 97 100 92 2.3-2.5 1228=46, 1.7/1221=38...(11) HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 3.4-3.4 2.9=100 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 7.2-7.6 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 H ALA 95 - HG2 GLN 101 far 0 97 0 - 6.7-7.0 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 7.1-7.5 H ALA 95 - QG GLN 105 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.2-4.4 1213/3.0=82, 1214/3.0=79...(11) H GLY 106 + QG GLN 105 OK 63 63 100 99 4.2-4.6 4.6=87, 2.5/3606=56...(6) H ALA 102 - QG GLN 105 far 0 70 0 - 5.9-6.1 H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.8-7.1 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 2 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 - 7.4-7.7 Violated in 20 structures by 0.73 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: * QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 352 OK 99 100 100 99 3.0-3.2 1.8/241=55, 3423/2.2=29...(19) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.8-5.0 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 5.6-5.8 QA GLY 128 - QD TYR 352 far 0 87 0 - 7.2-16.0 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 7.6-7.7 Violated in 5 structures by 0.01 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 2.0-2.3 3.7=47, 2.9/62=35...(10) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: * HA PRO 58 + QD TYR 52 OK 95 96 100 100 3.7-3.9 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 - 7.2-7.7 HA THR 56 - QD TYR 52 far 0 95 0 - 8.3-8.7 HA ALA 55 - QD TYR 52 far 0 95 0 - 8.5-8.6 Violated in 20 structures by 3.07 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.99: * HA PRO 58 + QE TYR 52 OK 99 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 - 7.2-7.7 HA THR 56 - QE TYR 52 far 0 95 0 - 7.7-8.1 HA ALA 55 - QE TYR 52 far 0 95 0 - 7.8-8.1 HA ALA 117 - QE TYR 352 far 0 71 0 - 8.4-8.8 Violated in 20 structures by 2.60 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 99 100 100 99 4.3-4.4 41/2.2=77, 2.5/229=59...(10) * HD2 PRO 58 + QE TYR 52 OK 90 92 100 98 4.7-4.9 3.0/230=48, 3.6/46=47...(11) Violated in 20 structures by 0.56 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: HD2 PRO 97 + QE TYR 352 OK 97 99 100 98 3.2-3.4 40/2.2=57, 1.8/228=37...(15) * HA GLU 54 + QE TYR 52 OK 95 99 100 96 3.8-4.1 2183=55, 101/2190=34...(17) HD3 PRO 58 + QE TYR 52 OK 95 97 100 97 3.5-3.7 3.0/230=37, 3.6/46=36...(16) QA GLY 128 - QE TYR 352 far 0 95 0 - 6.7-15.1 HA GLU 113 - QE TYR 352 far 0 65 0 - 8.8-9.2 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 8.9-9.0 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 2.7-2.8 1632/223=41, 4.6=30...(6) Violated in 0 structures by 0.00 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 3.6-4.1 1631/223=53, 3.8/221=46...(6) Violated in 19 structures by 0.34 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.76: HA GLU 41 + HD1 TRP 72 OK 76 99 100 76 3.5-4.5 160/54=60, 650/648=36, ~1358=6 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 - HD1 TRP 72 far 0 100 0 - 7.2-7.6 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.3-7.6 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.6-8.2 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 9.6-9.9 Violated in 20 structures by 1.51 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 4.4-4.7 716/223=65, 647=58...(10) Violated in 20 structures by 0.42 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 - 6.4-6.6 H ARG 103 - QE TYR 352 far 0 90 0 - 9.3-9.5 Violated in 20 structures by 2.31 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 - 8.2-8.8 H ALA 117 - QE TYR 352 far 0 93 0 - 8.2-8.5 H GLY 94 - QE TYR 352 far 0 60 0 - 8.6-8.9 H HIS 51 - QE TYR 52 far 0 81 0 - 8.7-8.9 Violated in 20 structures by 2.64 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 - QE TYR 352 far 0 100 0 - 7.0-8.1 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 7.4-7.5 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 8.7-9.5 Violated in 20 structures by 2.08 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 3.8-4.2 150/2.2=61, 4.0/229=53...(9) H GLU 54 + QE TYR 52 OK 85 87 100 98 4.1-4.7 2.9/2183=65, 4.6/2190=42...(10) 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 92 3.0-3.5 266/244=55, 262/2.3=47...(6) Violated in 2 structures by 0.00 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 2.5-3.1 2073/41=60, 150=51...(11) H GLU 54 + QD TYR 52 OK 94 99 100 95 4.0-4.5 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 4.2-4.2 2.9/41=71, 791/2.3=67...(8) Violated in 20 structures by 0.48 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H THR 56 - QD TYR 52 far 0 99 0 - 6.3-6.6 H HIS 51 - QD TYR 52 far 0 100 0 - 6.6-6.8 H ALA 63 - QD TYR 52 far 0 100 0 - 8.5-9.1 Violated in 20 structures by 1.46 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 0 assignments used, quality = 0.00: Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - HD2 HIS 51 far 0 100 0 - 9.6-10.0 Violated in 20 structures by 5.61 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 - 8.1-8.6 Violated in 20 structures by 4.34 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.88: HA PHE 50 + HD2 HIS 51 OK 88 96 100 92 3.9-4.2 796/320=56, 2041/4.0=46...(4) HA TYR 52 - HD2 HIS 51 far 0 63 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.5-5.0 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 61 + QE PHE 50 OK 99 100 100 99 3.1-3.5 2.1/266=75, 2258=68...(7) HB THR 56 - QE PHE 50 far 0 65 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 3 out of 4 assignments used, quality = 0.98: HA PHE 50 + QE PHE 50 OK 84 87 100 97 4.5-4.7 81/2.2=61, 3.0/263=46...(7) * HA TYR 52 + QE PHE 50 OK 75 78 100 95 2.5-3.4 2.5/262=54, 3.7/60=45...(8) HA GLN 64 + QE PHE 50 OK 48 100 55 87 4.7-5.8 3.0/264=52, ~275=27...(7) HA ALA 63 - QE PHE 50 far 0 78 0 - 7.6-8.3 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 = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 98 3.0-3.5 796/81=65, 4.7=51...(11) H ALA 63 - QD PHE 50 far 0 90 0 - 7.7-8.1 H THR 56 - QD PHE 50 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.77: H HIS 51 + QE PHE 50 OK 77 81 100 96 4.0-4.4 4.4/263=48, 4.4/261=46...(8) H ALA 63 - QE PHE 50 far 0 87 0 - 6.3-6.8 H GLY 94 - QE PHE 350 far 0 60 0 - 8.1-8.7 Violated in 1 structures by 0.00 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 - 6.6-7.7 H GLN 59 - QE PHE 50 far 0 90 0 - 8.0-8.2 Violated in 20 structures by 2.29 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 5.0-5.5 3.7/266=76, 3.6/71=74...(5) Violated in 20 structures by 0.72 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - QD PHE 50 far 0 76 0 - 6.8-7.2 Violated in 20 structures by 2.40 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.35: H GLN 64 + QD PHE 50 OK 35 87 43 95 5.7-6.4 909/275=61, 2513/279=32...(10) H LEU 62 - QD PHE 50 far 0 65 0 - 6.7-7.1 H LEU 93 - QD PHE 350 far 0 95 0 - 7.1-7.6 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.5-7.6 Violated in 20 structures by 1.56 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 2.5-3.1 3.7=60, 796/75=38...(13) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 91 - QD PHE 350 far 0 96 0 - 5.6-6.4 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.4-6.9 HA LEU 89 - QD PHE 350 far 0 78 0 - 8.4-9.3 HA PRO 112 - QD PHE 350 far 0 78 0 - 9.5-10.1 HA GLN 59 - QD PHE 50 far 0 100 0 - 9.7-10.0 Violated in 20 structures by 1.54 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 3.9-4.8 3240/2.2=71...(3) HA GLN 91 - QE PHE 350 far 0 97 0 - 7.4-8.1 HA GLN 59 - QE PHE 50 far 0 71 0 - 8.0-8.3 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.5-9.0 HA PRO 112 - QE PHE 350 far 0 100 0 - 9.0-9.8 Violated in 16 structures by 0.19 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 4.3-4.3 1150=87, 3.0/87=65...(10) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.93: * H CYS 69 + HZ PHE 47 OK 93 96 100 97 5.1-5.3 3.0/285=63, 91/2.2=63...(5) Violated in 20 structures by 0.60 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.78: HA GLN 91 + HZ PHE 347 OK 78 100 95 82 5.6-5.9 3.0/85=63, ~314=26...(4) HA PHE 92 - HZ PHE 347 far 0 73 0 - 7.1-7.3 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.3-9.5 Violated in 20 structures by 1.31 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 1.8-1.8 3153=56, 95/2.2=51...(12) 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 - 5.8-6.3 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 7.4-7.8 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.7-8.1 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.8-8.0 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 8.1-8.4 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 3.8-4.1 200/2.2=71, 986/311=59...(14) 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 - 8.0-8.7 Violated in 20 structures by 3.70 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.86: * HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.8-3.0 102/2.2=74, 3.0/315=66...(11) HA GLN 91 + QE PHE 347 OK 63 73 88 97 5.5-5.8 ~288=47, 2.5/314=39...(8) HA LEU 89 - QE PHE 347 far 0 97 0 - 6.7-7.0 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 2.9-3.1 88/2.2=82, 3154=76...(18) HA LEU 93 - QE PHE 347 far 0 73 0 - 9.8-10.0 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 3.2-3.5 200=76, 91/2.2=65...(14) H LEU 65 + QD PHE 47 OK 58 60 100 97 5.2-5.4 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 3 assignments used, quality = 0.97: * H ARG 70 + QD PHE 47 OK 97 100 100 97 5.4-5.6 194/200=55, 991/2530=48...(6) H LEU 73 - QD PHE 47 lone 8 60 90 15 5.9-6.3 2551/2547=15 H GLU 41 - QD PHE 47 far 0 100 0 - 9.6-9.8 Violated in 20 structures by 0.89 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.96: H ARG 70 + QE PHE 47 OK 89 90 100 99 5.9-6.0 194/91=55, 4.6/311=54...(8) H GLN 91 + QE PHE 347 OK 62 63 100 100 4.9-4.9 1150/2.2=51, ~288=44...(13) H GLN 91 - QE PHE 47 far 0 63 0 - 9.3-10.2 Violated in 20 structures by 0.08 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 7 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 - 4.6-5.0 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.8-6.1 H GLU 67 - QD PHE 47 far 0 85 0 - 5.9-6.1 H TRP 72 - QD PHE 47 far 0 76 0 - 6.0-6.3 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 9.1-9.5 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: * HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.3-2.5 3.7=86, 3.0/131=42...(11) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.76: * HA LEU 65 + QD PHE 47 OK 76 76 100 100 2.4-2.6 3.0/302=57, 2386=55...(12) HA GLN 91 - QD PHE 347 far 0 60 0 - 6.4-6.8 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.8-9.0 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 = 0.66: HA ARG 66 + QD PHE 47 OK 66 81 85 96 5.4-5.8 8234/3165=50...(12) HA LEU 45 - QD PHE 47 far 0 90 0 - 6.0-6.4 HA LEU 62 - QD PHE 47 far 0 100 0 - 7.1-7.4 HA LEU 84 - QD PHE 347 far 0 90 0 - 7.2-7.5 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.8-10.1 Violated in 20 structures by 1.45 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 2.9-3.3 444/2.7=76, 4.9=65...(22) H LEU 62 + QD PHE 392 OK 98 98 100 100 4.2-4.6 882/8145=74, 186=74...(12) H GLN 64 - QD PHE 392 far 0 100 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 3 out of 8 assignments used, quality = 1.00: HA LEU 62 + QD PHE 392 OK 99 100 100 99 3.9-4.7 1852=58, 2368/8289=52...(12) HA LEU 93 + QD PHE 92 OK 65 65 100 99 3.2-3.9 3261/148=33, 3.0/440=33...(19) HD3 PRO 112 + QD PHE 92 OK 40 65 75 81 5.0-6.2 3.6/108=30, 3.0/152=27...(9) HA GLU 113 - QD PHE 92 far 11 85 13 - 5.4-6.4 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 7.1-7.3 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 7.1-7.5 HA VAL 104 - QD PHE 92 far 0 87 0 - 8.7-9.0 HA ARG 66 - QD PHE 392 far 0 81 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 112 + QD PHE 92 OK 98 100 100 98 1.9-3.1 3742/145=44...(21) * HA PHE 92 + QD PHE 92 OK 94 96 100 99 2.3-2.8 3.7=76, 3230/8289=43...(14) HA GLN 59 - QD PHE 392 far 0 71 0 - 6.3-6.6 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.5-7.8 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.6-6.7 HA GLN 105 - QD PHE 92 far 0 99 0 - 9.1-9.5 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 2.2-2.3 2.3/156=77, 2.3/2175=58...(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 = 0.97: HA PRO 112 + QE PHE 92 OK 90 97 100 94 3.2-4.1 3742/1688=40, 108/2.2=30...(14) HA PHE 92 + QE PHE 92 OK 66 73 100 91 4.5-4.7 3.0/154=47, 108/2.2=29...(10) HA GLN 59 - QE PHE 392 far 0 95 0 - 5.1-5.6 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.0-8.4 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.6-8.6 HA GLN 105 - QE PHE 92 far 0 100 0 - 9.0-9.7 QA GLY 121 - QE PHE 92 far 0 99 0 - 9.2-9.4 Violated in 5 structures by 0.09 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 3 out of 7 assignments used, quality = 0.99: HA LEU 62 + QE PHE 392 OK 93 100 95 98 5.1-5.6 1852/2.2=55, 4.0/166=50...(9) HA LEU 93 + QE PHE 92 OK 62 65 100 95 4.0-4.7 4.0/3290=44, 3261/165=36...(10) HA GLU 113 + QE PHE 92 OK 60 85 85 83 4.8-5.9 3842/162=49...(8) HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.6-7.5 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.3-8.0 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 8.1-8.6 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 8.5-8.7 Violated in 7 structures by 0.01 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 3 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 - 5.6-5.9 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 3.4-3.9 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 1.8-2.1 2.1/176=58, ~162=33...(18) HA GLN 59 - HZ PHE 392 far 0 81 0 - 5.2-6.1 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.7-6.1 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.4-7.9 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 90 100 100 90 5.0-5.0 5.0=40, 211/198=37...(10) * 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 - 8.4-9.0 Violated in 20 structures by 0.35 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.87: HA LEU 87 + HH2 TRP 72 OK 87 96 100 91 2.5-2.7 121/2.5=53, 3204/201=30...(9) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 87 + HZ2 TRP 72 OK 97 100 100 97 2.5-2.8 120/2.5=75, 250/2.8=44...(9) HA LEU 87 - HZ2 TRP 372 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: * HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 98 3.5-3.7 4.2=72, 1.8/124=72...(9) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.93: HA CYS 69 + HE3 TRP 72 OK 93 98 100 95 2.2-2.5 213/2.5=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 2.4-2.5 4.2=77, 1.8/122=77...(11) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.96: * QB ALA 43 + HE3 TRP 72 OK 95 98 100 97 4.4-5.0 223/5.1=52, 1632/5.2=49...(6) QG ARG 48 + HE3 TRP 72 OK 27 100 100 27 4.7-5.2 1988/4.3=14, 1988/5.0=9...(4) QG ARG 66 - HE3 TRP 72 far 0 65 0 - 9.2-9.7 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 9.3-10.9 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 9.4-9.8 Violated in 2 structures by 0.01 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: * H PHE 92 + QD PHE 92 OK 78 78 100 100 4.1-4.2 4.6=92, 429/2.7=68...(17) 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 4.7-5.2 1294/162=70...(9) H ALA 61 + QE PHE 392 OK 56 57 100 99 4.5-4.9 3.1/8146=67, ~8145=48...(10) H GLY 94 - QE PHE 92 far 0 90 0 - 6.7-7.2 H GLU 90 - QE PHE 92 far 0 96 0 - 8.4-8.8 Violated in 1 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 5.0-5.3 4.1/163=65, 582=54...(11) Violated in 20 structures by 0.62 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 4.1-4.5 187=83, 186/2.2=68...(15) H LEU 93 + QE PHE 92 OK 77 78 100 99 5.0-5.2 4.6/154=51, 3357/165=44...(15) H GLN 64 - QE PHE 392 far 0 89 0 - 7.5-8.0 H ALA 102 - QE PHE 92 far 0 57 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + QE PHE 392 OK 99 99 100 100 4.9-5.1 3.6/110=62, 4.3/156=56...(14) * H ALA 116 + QE PHE 92 OK 97 97 100 100 2.5-3.4 964=82, 3.0/162=79...(21) H LEU 89 - QE PHE 92 far 0 96 0 - 7.9-8.3 H GLN 101 - QE PHE 92 far 0 100 0 - 8.1-8.8 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 = 0.75: * HE ARG 48 + HH2 TRP 72 OK 75 100 100 75 3.6-4.8 1345=44, 2.5/1982=30...(5) HE ARG 48 - HH2 TRP 372 far 0 100 0 - 7.3-8.5 Violated in 1 structures by 0.01 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.72: * H ARG 70 + HE3 TRP 72 OK 72 100 100 72 5.2-5.5 3.6/123=67, 226/6.0=8, 98/325=5 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.7-9.1 Violated in 20 structures by 0.81 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 - 8.2-8.6 H LEU 84 - HE3 TRP 372 far 0 100 0 - 8.8-9.1 Violated in 20 structures by 3.09 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 3.6-3.8 4.0/194=64, 4.0/193=63...(15) Violated in 0 structures by 0.00 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 6.9-7.4 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.2-7.5 Violated in 20 structures by 1.52 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 2.5-2.6 2.7=100 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - QD PHE 92 far 0 100 0 - 6.6-6.9 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 8.6-9.9 QB GLN 107 - QD PHE 92 far 0 65 0 - 8.7-9.1 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 10.0-10.2 Violated in 20 structures by 1.81 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 3 out of 6 assignments used, quality = 1.00: HB3 PRO 112 + QD PHE 92 OK 98 100 100 98 2.6-4.1 8266/8215=39, 2.3/108=34...(19) QB ALA 61 + QD PHE 392 OK 89 89 100 100 2.8-3.1 8145=88, 8146/2.2=65...(16) HB2 LEU 93 + QD PHE 92 OK 74 83 100 90 4.1-4.7 3.2/3289=26, 3.2/3296=24...(14) HG LEU 118 - QD PHE 92 far 0 73 0 - 7.2-7.4 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 7.2-7.7 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.97: * QB ALA 115 + QD PHE 92 OK 97 99 100 98 2.7-3.1 1687=74, 1688/2.2=53...(17) HG LEU 62 - QD PHE 392 far 2 83 3 - 4.8-5.0 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 2.5-2.7 8215=97, 8216/2.2=65...(27) 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 3.4-3.8 165/2.2=70, 2.1/153=55...(21) Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.90: QD1 LEU 65 + QD PHE 392 OK 82 83 100 99 2.5-2.8 8289=67, 164/2.2=40...(18) QD2 LEU 93 + QD PHE 92 OK 46 73 73 86 3.1-4.8 3318/148=31, 3290/2.2=25...(12) Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.99: * QG1 VAL 88 + QD PHE 92 OK 98 100 100 98 4.2-4.3 8196/8215=60...(16) QD1 LEU 93 + QD PHE 92 OK 60 63 100 95 2.3-4.6 2.1/3289=37, ~3290=34...(18) QD1 LEU 118 - QD PHE 92 far 0 71 0 - 6.0-6.6 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 6.5-6.8 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 6.7-7.1 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.8-7.1 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 8.4-8.7 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.8-9.2 Violated in 13 structures by 0.08 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.62: QG1 VAL 119 + QD PHE 92 OK 62 65 95 99 4.5-5.7 3973/2.2=54, 3319/148=45...(14) QD1 LEU 68 - QD PHE 392 far 0 83 0 - 7.1-7.5 Violated in 20 structures by 0.92 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 7 assignments used, quality = 1.00: HB3 PRO 58 + QD PHE 392 OK 98 98 100 100 4.7-5.2 8254=97, 170/3.8=59...(18) * HB2 PRO 112 + QD PHE 92 OK 93 93 100 99 3.0-4.5 3752/8215=55, 2.3/108=44...(17) HG2 PRO 109 - QD PHE 92 far 0 78 0 - 6.2-6.5 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.5-7.1 QB GLN 59 - QD PHE 392 far 0 68 0 - 7.5-7.8 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 7.9-8.3 QB GLN 105 - QD PHE 92 far 0 97 0 - 9.4-9.8 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 4.0-4.5 2.1/148=87, 167/2.2=81...(17) 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 = 0.76: * HB2 PHE 92 + QE PHE 92 OK 76 83 100 92 4.4-4.5 4.5=60, 3.0/111=26...(10) Violated in 20 structures by 0.68 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 97 - QE PHE 92 far 0 65 0 - 7.6-8.2 Violated in 20 structures by 3.54 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 2.8-3.1 168/2.2=83, 2.3/110=64...(22) HG2 GLU 114 - QE PHE 92 far 0 100 0 - 7.6-8.4 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 7.9-9.2 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 8.0-8.9 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.8-10.3 QG GLN 105 - QE PHE 92 far 0 97 0 - 9.8-10.5 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 9 assignments used, quality = 1.00: * HB VAL 119 + QE PHE 92 OK 98 98 100 100 4.0-5.3 2.1/163=82, 2.1/3977=61...(14) HG2 PRO 58 + QE PHE 392 OK 87 87 100 100 4.8-5.0 2.3/156=65, 2.3/2175=47...(17) QG GLU 54 - QE PHE 392 far 0 92 0 - 6.5-7.1 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.5-7.5 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.8-8.3 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 8.0-8.5 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 8.2-8.9 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 8.9-11.6 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 9.0-9.6 Violated in 13 structures by 0.23 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 2 out of 8 assignments used, quality = 0.96: QB ALA 61 + QE PHE 392 OK 88 89 100 99 2.7-3.1 8146=71, 8145/2.2=57...(14) HB3 PRO 112 + QE PHE 92 OK 67 100 75 90 4.6-5.5 2.3/111=34, 8266/8216=27...(13) HG LEU 118 - QE PHE 92 far 0 73 0 - 5.3-5.5 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.7-6.3 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 6.4-6.9 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 6.9-8.0 HG LEU 122 - QE PHE 92 far 0 73 0 - 9.0-9.8 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: HB2 PRO 112 + QE PHE 92 OK 95 99 100 96 4.2-5.3 2.3/111=46, 3752/8216=43...(12) HB3 PRO 58 + QE PHE 392 OK 92 92 100 100 2.4-3.0 170/2.2=78, 8254/2.2=74...(21) QB GLU 114 - QE PHE 92 far 0 73 0 - 5.9-6.4 QB GLN 59 - QE PHE 392 far 0 83 0 - 6.3-6.7 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 6.3-6.7 QB GLN 105 - QE PHE 92 far 0 100 0 - 9.1-9.8 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 9.2-9.8 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 = 0.95: QB ALA 95 + QE PHE 92 OK 95 98 100 97 4.3-4.6 3311/167=46, 8176/109=45...(12) Violated in 20 structures by 0.25 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 2.6-3.2 176/2.2=70, 1657=54...(19) QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.6-6.0 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.8-4.2 3973=94, 174/2.2=67...(19) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.8-8.0 Violated in 7 structures by 0.17 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.92: QD1 LEU 65 + QE PHE 392 OK 88 92 98 98 4.3-4.6 8289/2.2=60, 2261/166=38...(13) QD2 LEU 93 + QE PHE 92 OK 35 60 68 85 3.3-5.7 3318/165=32, 3290=26...(11) QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.5-9.7 Violated in 19 structures by 0.46 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 2.9-3.6 148/2.2=66, 3354=64...(19) 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 2.5-2.9 8216=88, 8215/2.2=79...(25) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 2.9-3.4 3349=89, 2.1/165=78...(17) 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 2.0-2.4 1.8/170=73, 156/2.2=54...(17) HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 9.5-10.0 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 9.6-10.4 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 9.8-11.2 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 3.0-4.8 2.1/174=74, 2.1/181=68...(14) HG2 PRO 58 + HZ PHE 392 OK 86 87 100 99 4.2-4.4 2.3/170=69, 2.3/168=68...(14) QG GLU 54 - HZ PHE 392 far 0 92 0 - 7.0-7.8 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.7-9.8 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.4-10.1 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 9.5-10.3 Violated in 13 structures by 0.10 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 2.1-2.4 1.8/168=72, 2.3/116=48...(18) HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 5.4-6.5 QB GLN 59 - HZ PHE 392 far 0 83 0 - 6.5-7.2 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.7-8.0 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 8.7-9.2 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 9.8-10.6 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 4.6-5.1 8146/2.2=80, 8145/3.8=56...(11) HG LEU 118 - HZ PHE 92 far 0 73 0 - 6.0-6.4 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.2-7.1 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.7-8.2 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.0-8.9 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.4-9.0 HG LEU 122 - HZ PHE 92 far 0 73 0 - 9.1-10.1 Violated in 20 structures by 0.62 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 2.1-3.7 163/2.2=64, 2.1/181=61...(16) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.5-9.7 Violated in 10 structures by 0.06 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: * QB ALA 116 + HZ PHE 92 OK 90 90 100 100 2.2-3.0 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 - 9.5-9.9 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 3.8-4.3 1688/2.2=82, 145/3.8=64...(7) HG LEU 62 + HZ PHE 392 OK 85 92 93 100 5.0-5.7 2.1/8306=82, ~8216=50...(10) Violated in 0 structures by 0.00 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 1.9-2.4 1688=66, 145/2.2=61...(15) HG LEU 62 + QE PHE 392 OK 53 92 60 97 4.6-5.0 2.1/166=48, ~8215=31...(14) QB ALA 55 - QE PHE 392 far 0 71 0 - 9.5-9.7 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 2.0-3.4 2.1/174=75, 3977/2.2=50...(17) HG LEU 65 - HZ PHE 392 far 0 90 0 - 7.8-8.9 Violated in 2 structures by 0.01 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 3.5-4.2 165/2.2=85, 2.1/183=79...(12) Violated in 0 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.8-3.5 2.1/182=67, 167/2.2=66...(12) Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.78: HD2 ARG 44 + HH2 TRP 72 OK 78 81 100 97 3.7-4.5 185/2.5=72, ~186=54...(6) HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.2-9.8 HD2 ARG 44 - HH2 TRP 372 far 0 81 0 - 9.9-10.7 Violated in 2 structures by 0.02 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.83: HD2 ARG 44 + HZ2 TRP 72 OK 83 83 100 100 2.5-2.9 1.8/186=85, 184/2.5=64...(11) HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.1-9.7 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.98: HD3 ARG 44 + HZ2 TRP 72 OK 98 100 100 98 3.4-4.0 1.8/185=65, 3.0/199=49...(12) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 6.4-6.7 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 7.5-8.2 HB2 CYS 69 - HZ2 TRP 372 far 0 99 0 - 9.5-10.1 Violated in 5 structures by 0.04 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.81: QB GLU 90 + HZ2 TRP 72 OK 81 97 100 84 4.7-5.2 201/2.5=62, 3204/121=29...(5) HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 7.6-7.8 QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 8.9-9.3 HB3 CYS 69 - HZ2 TRP 372 far 0 68 0 - 9.8-10.4 Violated in 20 structures by 1.14 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.47: HB2 LEU 89 + HZ2 TRP 72 OK 47 71 90 73 5.4-6.1 1.8/191=40, 1888/138=29...(4) HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 7.0-10.8 HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 8.0-8.7 Violated in 20 structures by 1.16 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 3 out of 10 assignments used, quality = 0.99: HB2 LEU 86 + HZ2 TRP 72 OK 86 87 100 100 3.3-3.7 3.2/194=54, 3.2/193=52...(19) HG LEU 86 + HZ2 TRP 72 OK 75 76 100 99 5.1-5.3 2.1/194=66, 2.1/193=64...(14) HG LEU 87 + HZ2 TRP 72 OK 61 68 100 89 4.9-5.4 4.2/121=38, 2.1/192=34...(12) HG LEU 87 - HZ2 TRP 372 far 0 68 0 - 7.4-7.5 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.7-8.4 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 7.9-9.2 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 8.1-8.5 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 8.4-9.3 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 8.9-9.3 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 86 + HZ2 TRP 72 OK 99 100 100 99 2.1-2.3 3.2/194=53, 3.2/193=52...(15) HB3 LEU 89 + HZ2 TRP 72 OK 80 100 100 81 4.5-4.7 1.8/189=61, 1886/3085=25...(4) Violated in 0 structures by 0.00 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + HZ2 TRP 372 OK 95 100 100 95 4.2-4.3 8227=54, 204/2.5=41...(14) QD2 LEU 87 + HZ2 TRP 72 OK 85 100 100 85 4.9-5.3 3.9/121=40, 204/2.5=37...(11) Violated in 20 structures by 0.19 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 3.5-3.8 2.1/194=74, 3078=63...(15) QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.3-7.5 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.71: * QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 3.8-4.1 2.1/193=70, 1355/2.8=44...(19) Violated in 15 structures by 0.03 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 4.6-5.2 2.1/198=90, 206/2.5=76...(21) HB3 ARG 44 + HZ2 TRP 72 OK 25 100 25 100 6.1-6.5 3.0/199=72, 4.0/186=66...(10) ?HB3 LEU 73 - HZ2 TRP 72 poor 8 41 58 32 6.1-6.5 1777/198=17, 237/1853=6...(5) QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 7.0-8.0 Violated in 17 structures by 0.10 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 2.9-4.2 207/2.5=64, 262/2.8=43...(24) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 7.1-7.7 Violated in 1 structures by 0.01 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 97 100 100 3.8-4.1 3.0/186=70, 3.0/185=64...(15) Violated in 0 structures by 0.00 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 44 + HH2 TRP 72 OK 99 100 100 99 4.9-5.7 186/2.5=76, 1.8/184=74...(8) * HB2 CYS 69 + HH2 TRP 72 OK 60 99 100 61 5.1-5.6 ~213=34, 2550=29...(4) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 7.9-8.6 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 9.0-9.5 Violated in 20 structures by 0.51 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.88: QB GLU 90 + HH2 TRP 72 OK 88 100 100 89 4.4-4.8 188/2.5=68, 3204/120=33...(5) QB GLU 90 - HH2 TRP 372 far 0 100 0 - 6.9-7.2 Violated in 20 structures by 0.67 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.2-7.9 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 9.3-11.4 Violated in 20 structures by 2.74 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 10 assignments used, quality = 0.98: HB2 LEU 86 + HH2 TRP 72 OK 86 87 100 99 4.6-5.0 1782/207=35, 1.8/3072=32...(19) HG LEU 87 + HH2 TRP 372 OK 66 68 100 97 5.3-5.6 2.1/204=48, ~215=44...(11) HG LEU 87 + HH2 TRP 72 OK 63 68 100 92 4.9-5.3 4.2/120=48, 2.1/204=43...(10) QB ARG 48 - HH2 TRP 72 far 0 100 0 - 6.8-7.4 HG LEU 86 - HH2 TRP 72 far 0 76 0 - 7.0-7.2 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 7.3-8.2 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 8.4-8.9 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 8.5-8.8 QE MET 83 - HH2 TRP 72 far 0 98 0 - 9.5-9.9 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 9.8-10.8 Violated in 19 structures by 0.10 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 87 + HH2 TRP 372 OK 91 100 100 91 2.6-2.9 8227/2.5=42, 3090=38...(12) QD2 LEU 87 + HH2 TRP 72 OK 82 100 100 82 4.0-4.4 3090=34, 3.9/120=31...(11) Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 372 OK 97 100 100 97 3.4-3.7 2.1/204=45, ~215=40...(14) QD1 LEU 87 + HH2 TRP 72 OK 88 100 100 88 5.0-5.3 3.9/120=47, 2.1/204=41...(9) QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.3-8.5 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 6.4-8.2 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 7.5-10.0 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 8.4-11.1 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 8.5-9.8 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 9.7-9.9 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 3.9-4.3 2.1/207=82, 217/2.4=69...(15) QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 6.6-7.2 HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 6.7-7.2 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 2.9-3.9 198/2.5=69, 2.1/206=62...(19) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 6.1-6.6 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 2.3-3.3 2.1/211=71, 217/2.5=64...(13) HB3 ARG 44 - HE3 TRP 72 far 5 99 5 - 5.6-6.2 QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 9.1-9.9 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 3.8-4.5 2.1/210=74, 218/2.5=66...(14) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 8.2-8.9 Violated in 2 structures by 0.01 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 - 5.8-5.9 Violated in 20 structures by 1.86 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.85: * HA CYS 69 + HZ3 TRP 72 OK 85 90 100 94 4.2-4.6 123/2.5=73, 2637/214=42...(8) Violated in 19 structures by 0.12 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 4.8-4.9 124/2.5=72, ~122=49...(9) QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.9-8.1 HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 9.9-12.5 Violated in 20 structures by 0.75 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.8-3.2 2.1/218=76, 210/2.5=73...(14) HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 6.6-7.1 QD1 LEU 73 - HZ3 TRP 372 far 0 100 0 - 7.7-8.3 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 3.2-4.1 207/2.4=70, 2.1/217=70...(15) QD2 LEU 73 - HZ3 TRP 372 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: * HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.1-3.2 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...(12) QB PRO 40 + HD1 TRP 72 OK 85 89 100 96 2.0-2.2 2.2/221=59, 2.2/51=55...(12) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.9-5.5 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 6.2-8.1 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 4 assignments used, quality = 0.66: HG2 PRO 40 + HD1 TRP 72 OK 66 76 100 87 3.7-4.2 1.8/222=54, 3.8/51=40...(5) HG2 GLU 41 - HD1 TRP 72 far 7 68 10 - 4.7-7.2 HB2 LEU 89 - HD1 TRP 72 far 0 73 0 - 8.1-8.8 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 9.5-9.9 Violated in 20 structures by 0.38 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.98: HG3 PRO 40 + HD1 TRP 72 OK 98 99 100 99 4.4-4.7 1.8/221=91, 2.2/1567=58...(4) QB GLU 85 - HD1 TRP 72 far 0 87 0 - 8.8-9.1 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.2-9.6 Violated in 20 structures by 0.40 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.41: QB ALA 43 + HD1 TRP 72 OK 41 95 45 97 4.5-4.7 1651=55, 1632/50=44...(12) QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.4-8.1 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 8.9-10.3 Violated in 20 structures by 1.49 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 98 2.9-3.4 2.1/225=75, 1356/2.6=56...(8) QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 7.1-7.6 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 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 3.3-3.9 2.1/224=67, 1355/2.6=53...(14) Violated in 0 structures by 0.00 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.94: HB3 ARG 44 + HD1 TRP 72 OK 94 97 100 97 5.1-5.5 4.1/54=48, 3.0/1842=37...(12) QD1 LEU 73 - HD1 TRP 72 far 7 73 10 - 4.7-6.1 Violated in 20 structures by 1.18 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + HD1 TRP 72 OK 94 99 95 99 4.5-5.9 3068/225=65, 1786=54...(12) QD2 LEU 73 - HD1 TRP 372 far 0 99 0 - 10.0-10.9 Violated in 20 structures by 0.55 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 352 OK 96 96 100 100 3.3-3.5 241/2.2=81, ~40=63...(16) QD ARG 103 - QE TYR 352 far 0 100 0 - 7.9-10.9 QD ARG 124 - QE TYR 352 far 0 65 0 - 8.8-11.9 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.9-10.1 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...(14) HB2 ASP 120 - QE TYR 352 far 0 71 0 - 6.1-6.8 Violated in 20 structures by 0.41 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.94: HB2 PRO 58 + QE TYR 52 OK 94 95 100 100 3.7-4.0 2.3/46=77, 2.3/8332=55...(17) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 7.5-8.8 Violated in 15 structures by 0.07 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.96: QG GLU 54 + QE TYR 52 OK 90 93 100 96 2.1-3.0 243/2.2=59, 2190=51...(12) HB VAL 119 + QE TYR 352 OK 59 99 68 88 3.9-5.3 2.1/238=57, ~250=28...(9) HG2 PRO 97 - QE TYR 352 far 0 99 0 - 4.8-5.0 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.9-5.1 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.4-12.8 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 7 assignments used, quality = 0.84: * HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.4-2.7 2.3/46=64, 1.8/230=59...(17) QB GLU 54 + QE TYR 52 OK 57 60 100 96 4.1-4.7 2.1/2190=53, 2.5/2183=52...(10) HB3 PRO 97 - QE TYR 352 far 0 96 0 - 6.0-6.2 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 6.9-7.1 QB GLU 99 - QE TYR 352 far 0 100 0 - 7.5-8.4 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 7.9-8.1 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 8.2-12.3 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 3.1-3.7 244/2.2=61, 1664=47...(15) HG LEU 122 - QE TYR 352 far 0 60 0 - 7.8-9.0 HG LEU 118 - QE TYR 352 far 0 60 0 - 8.4-8.7 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 8.8-9.6 HB3 ARG 103 - QE TYR 352 far 0 97 0 - 9.0-10.7 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 9.1-9.4 HB2 ARG 124 - QE TYR 352 far 0 99 0 - 9.7-11.9 Violated in 20 structures by 0.56 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 115 - QE TYR 352 far 0 73 0 - 6.6-6.9 QB ALA 55 - QE TYR 52 far 0 100 0 - 7.0-7.3 QB ALA 102 - QE TYR 352 far 0 89 0 - 9.3-9.5 Violated in 20 structures by 1.83 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 4.4-4.8 1768/233=68, 1769=65...(10) HG3 GLN 91 - QE TYR 352 far 0 100 0 - 8.8-9.4 Violated in 20 structures by 0.53 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 3.1-3.2 8114=72, 8115/2.2=46...(12) QG2 ILE 100 + QE TYR 352 OK 93 98 100 95 3.6-4.0 3.2/8114=44...(12) HB3 LEU 96 + QE TYR 352 OK 58 60 100 97 3.5-3.6 3.2/8182=40, ~8341=31...(13) QD1 LEU 122 - QE TYR 352 far 0 78 0 - 6.0-6.5 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.3-6.5 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 7.9-8.5 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 7.9-8.4 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 8.8-9.0 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 2.7-4.4 8189=83, 250/2.2=59...(18) HG LEU 65 - QE TYR 52 far 0 100 0 - 7.8-8.2 Violated in 18 structures by 0.43 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 2.1-2.3 1.8/40=86, 228/2.2=55...(19) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.1-8.3 QD ARG 103 - QD TYR 352 far 0 100 0 - 9.0-12.0 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 2.2-2.2 2.3=100 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 8.3-8.9 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 6 assignments used, quality = 0.77: QG GLU 54 + QD TYR 52 OK 77 83 100 93 3.2-3.8 2190/2.2=41, 2191=32...(14) HG2 PRO 97 - QD TYR 352 far 0 100 0 - 4.8-5.1 HB VAL 119 - QD TYR 352 far 0 93 0 - 5.7-7.0 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 7.0-7.2 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.7-8.1 QG GLU 125 - QD TYR 352 far 0 83 0 - 9.7-14.5 Violated in 16 structures by 0.26 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 2.9-3.3 233/2.2=56, 1665=48...(12) HB2 LEU 93 - QD TYR 352 far 0 71 0 - 8.8-9.0 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 8.9-9.8 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.7-10.9 Violated in 20 structures by 0.35 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 5 assignments used, quality = 1.00: HG3 PRO 97 + QD TYR 352 OK 98 99 100 99 4.1-4.3 2.3/40=73, 2.3/241=61...(16) * HB3 PRO 58 + QD TYR 52 OK 88 89 100 99 4.6-4.9 2.3/42=58, ~230=39...(15) QB GLN 59 - QD TYR 52 far 0 87 0 - 8.4-8.6 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.6-9.5 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 9.6-9.7 Violated in 20 structures by 0.38 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 4.5-4.9 236/2.2=78, 1768/244=77...(8) HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.3-7.8 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 8.9-9.7 Violated in 20 structures by 0.30 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 3 out of 6 assignments used, quality = 0.98: QD1 ILE 100 + QD TYR 352 OK 85 87 100 98 4.1-4.3 8114/2.2=50, 3486=47...(11) HB3 LEU 96 + QD TYR 352 OK 78 78 100 100 3.6-3.7 1.8/8341=47, 3.2/8183=44...(19) QG2 ILE 100 + QD TYR 352 OK 49 100 50 97 4.8-5.1 2.1/8342=46...(14) QQG VAL 104 - QD TYR 352 far 0 68 0 - 6.8-7.0 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 7.4-7.9 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.53: QG2 VAL 119 + QD TYR 352 OK 53 98 55 98 4.3-5.5 238/2.2=74, 1753/8183=46...(11) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.6-7.1 Violated in 20 structures by 1.46 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 4.1-4.6 3.0/256=60, 3.0/257=40 Violated in 0 structures by 0.00 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 48 - HE1 HIS 51 far 0 65 0 - 8.5-9.0 Violated in 20 structures by 3.42 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.81: * HB2 CYS 49 + HE1 HIS 51 OK 81 95 100 86 4.1-6.0 3.0/254=70, 1.8/257=52 Violated in 19 structures by 0.78 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 4.0-5.8 1.8/256=70, 3.0/254=62 * HB3 HIS 51 + HE1 HIS 51 OK 57 81 100 71 4.8-4.8 5.3=62, 784/7.3=23 Violated in 1 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 - 9.2-9.6 Violated in 20 structures by 5.51 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 2 assignments used, quality = 0.00: QB ARG 48 - HE1 HIS 51 far 0 100 0 - 7.5-8.2 HB3 GLU 53 - HE1 HIS 51 far 0 99 0 - 9.7-10.0 Violated in 20 structures by 3.09 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.63: * HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.5=97, 1.8/263=82...(10) HB2 PHE 47 - QE PHE 50 far 0 93 0 - 8.1-8.8 Violated in 10 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 3.9-4.6 2.3/60=75, 2.5/2071=44...(8) Violated in 20 structures by 0.30 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 0.18 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.91: * HB2 GLN 64 + QE PHE 50 OK 91 99 100 92 2.0-3.3 275/2.2=62, 2330/71=42...(6) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.6-8.1 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.7-9.0 HB VAL 119 - QE PHE 350 far 0 83 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + QE PHE 50 OK 96 100 100 96 3.8-4.1 2089/2.2=59, 1607/266=53...(7) * HB3 GLN 64 + QE PHE 50 OK 94 98 100 96 2.6-3.8 1.8/264=73, 2332/71=45...(9) HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.8-6.8 QB GLU 67 - QE PHE 50 far 0 63 0 - 7.3-8.3 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.95: * QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.9-2.3 2.1/71=57, 1667=56...(12) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.0-8.0 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 7.9-9.0 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.3-10.0 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 - 7.7-8.1 Violated in 20 structures by 3.79 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.99: * QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 3.1-4.0 279/2.2=86, 2511=46...(9) Violated in 3 structures by 0.01 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 65 + QE PHE 50 OK 100 100 100 100 3.4-4.1 2.1/271=72, 2.1/272=70...(10) QD2 LEU 68 + QE PHE 50 OK 46 99 48 98 5.3-6.0 2.1/269=74, ~279=54...(8) QG2 VAL 119 - QE PHE 350 far 0 98 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.9-3.9 284/2.2=79, 2.1/272=68...(10) QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.3-11.2 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 8.9-9.3 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 2.4-4.2 281/2.2=87, 2.1/271=75...(15) Violated in 5 structures by 0.01 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.6 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 - 7.7-8.5 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 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.95: * HB2 GLN 64 + QD PHE 50 OK 95 100 100 95 3.1-4.1 264/2.2=75, 909/80=43...(7) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.7-8.5 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.0-9.5 Violated in 2 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 3 out of 7 assignments used, quality = 0.99: HB3 GLN 64 + QD PHE 50 OK 97 100 100 97 3.6-4.5 1.8/275=70, ~264=47...(10) QG GLU 53 + QD PHE 50 OK 66 90 78 95 5.2-5.5 2089=67, 1607/277=52...(7) HB2 LEU 68 + QD PHE 50 OK 38 68 58 96 4.7-5.8 3.2/279=68, 3.2/283=31...(11) QB GLU 67 - QD PHE 50 far 0 92 0 - 7.6-8.4 QG GLU 90 - QD PHE 350 far 0 100 0 - 8.9-10.4 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 9.5-10.0 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.6-10.3 Violated in 8 structures by 0.07 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 3.6-3.9 266/2.2=76, 1598/284=44...(12) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.2-6.2 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 8.1-9.1 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 8.9-9.4 Violated in 18 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 = 0.97: QB ALA 95 + QD PHE 350 OK 97 97 100 99 2.5-2.9 8165=88, 8164/2.2=50...(15) QG ARG 46 - QD PHE 50 far 0 71 0 - 6.0-6.7 QG ARG 48 - QD PHE 50 far 0 100 0 - 7.2-7.9 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.1-8.7 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.96: * QD1 LEU 68 + QD PHE 50 OK 96 100 100 96 2.1-2.9 2510=64, 269/2.2=44...(10) Violated in 0 structures by 0.00 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.2-3.1 2403=64, 2.1/284=59...(17) 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 3 assignments used, quality = 1.00: * HG LEU 65 + QD PHE 50 OK 99 100 100 99 3.3-3.9 2.1/281=70, 2.1/284=65...(14) QD2 LEU 68 + QD PHE 50 OK 97 99 100 98 4.0-4.6 2.1/279=75, ~269=33...(12) QG2 VAL 119 - QD PHE 350 far 0 98 0 - 8.7-9.2 Violated in 8 structures by 0.02 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.4-3.6 2.1/281=73, 271/2.2=56...(15) QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.8-8.2 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 8.2-10.9 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.6-10.1 Violated in 4 structures by 0.01 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.98: HA CYS 69 + HZ PHE 47 OK 98 98 100 100 5.4-5.6 3.0/86=68, ~311=50...(11) HB2 PHE 92 - HZ PHE 347 far 0 100 0 - 6.4-6.6 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 9.6-10.3 Violated in 20 structures by 0.70 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 - 8.2-9.2 Violated in 20 structures by 4.32 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.97: * QD2 LEU 65 + HZ PHE 47 OK 97 100 98 100 3.5-3.6 319/2.2=82, 2404/3.8=58...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 65 + HZ PHE 47 OK 98 98 100 100 3.8-4.6 2397/2.2=68, 2.1/291=68...(14) QD1 LEU 87 + HZ PHE 347 OK 74 76 100 98 2.0-2.0 2.1/296=76, 3.2/3105=35...(12) HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.7-7.8 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 6.8-8.0 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 7.5-8.4 QD1 LEU 87 - HZ PHE 47 far 0 76 0 - 8.4-9.0 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 6 assignments used, quality = 0.89: HG LEU 87 + HZ PHE 347 OK 89 99 100 90 4.4-4.5 2.1/8274=37, 3.0/3105=32...(11) QB ARG 48 - HZ PHE 47 far 0 85 0 - 6.4-7.1 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 6.6-7.6 HG LEU 84 - HZ PHE 347 far 0 89 0 - 7.1-9.2 HG LEU 86 - HZ PHE 347 far 0 100 0 - 9.6-9.8 HG LEU 87 - HZ PHE 47 far 0 99 0 - 9.6-10.2 Violated in 20 structures by 0.67 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 2.6-2.7 2.7=100 HB2 PHE 50 + QD PHE 47 OK 55 81 100 68 4.0-4.3 2014/2404=29...(7) QD ARG 46 - QD PHE 47 far 0 68 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: * HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.3 2.7=100 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 8.3-8.5 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - QD PHE 47 far 0 93 0 - 9.9-10.2 Violated in 20 structures by 6.06 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD PHE 347 far 0 100 0 - 9.9-10.9 Violated in 20 structures by 5.95 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.98: * HB2 LEU 68 + QD PHE 47 OK 98 99 100 99 2.3-2.7 3.2/306=54, 1.8/2523=49...(15) QG GLU 90 - QD PHE 47 far 0 60 0 - 6.0-7.9 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.5-6.8 QB GLN 71 - QD PHE 47 far 0 63 0 - 6.7-6.9 QG GLU 90 - QD PHE 347 far 0 60 0 - 7.5-8.7 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 6 assignments used, quality = 0.97: * HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.6-3.7 315/2.2=77, 3.2/2404=67...(18) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.3-7.7 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.0-9.4 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 9.0-9.4 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 9.8-9.8 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 2.0-2.2 2404=88, 319/2.2=64...(21) HG2 ARG 44 + QD PHE 47 OK 33 100 100 33 3.9-4.5 3.0/1837=25, ~1838=5, ~3237=5 Violated in 0 structures by 0.00 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 2.6-4.7 2398=82, 2.1/2404=75...(18) QD1 LEU 87 + QD PHE 347 OK 67 89 100 76 3.6-3.8 8274/3.8=32, 318/2.2=29...(7) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 6.6-8.3 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.0-8.2 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.0-10.4 QD1 LEU 87 - QD PHE 47 far 0 89 0 - 8.5-9.0 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 9.1-10.3 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 3.9-4.2 2.1/306=69, 2530=56...(19) * HG LEU 65 + QD PHE 47 OK 98 98 100 100 4.4-4.5 2.1/2404=69, 2.1/2398=58...(16) Violated in 12 structures by 0.02 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 2.7-2.9 3.2/301=54, 2.1/2530=51...(18) Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 6.6-6.9 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.4-9.0 QB ALA 63 - QD PHE 47 far 0 63 0 - 8.5-8.7 Violated in 20 structures by 2.45 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.83: * HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.5=97, 1.8/309=53...(6) HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.5-6.7 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.9-8.3 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.3-9.9 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 4.5-4.5 4.5=94, 1.8/308=77...(8) HB2 PHE 50 + QE PHE 47 OK 47 63 100 74 5.4-5.7 2014/319=35, 1.8/312=33...(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 - 9.6-9.9 Violated in 20 structures by 5.30 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 2.9-3.0 8232/316=49, 986/91=46...(13) HG2 PRO 112 - QE PHE 347 far 0 93 0 - 7.8-8.9 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 100 100 100 100 3.3-3.7 1.8/311=78, 2547/2.2=50...(12) HB3 PHE 50 + QE PHE 47 OK 63 92 88 78 5.2-5.6 2370/319=51...(4) HD3 ARG 44 - QE PHE 47 far 0 98 0 - 7.0-7.5 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 61 - QE PHE 47 far 0 87 0 - 6.5-7.1 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 7.0-7.3 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.3-7.5 HB2 LEU 93 - QE PHE 347 far 0 85 0 - 8.9-9.1 Violated in 20 structures by 1.94 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 91 + QE PHE 347 OK 95 100 100 95 3.0-3.2 3217/2405=34, ~295=34...(10) HB3 LEU 87 + QE PHE 347 OK 88 100 100 88 5.1-5.3 ~3105=35, ~296=32...(9) HB3 LEU 87 - QE PHE 47 far 0 100 0 - 5.5-6.1 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.8-9.4 HB3 MET 83 - QE PHE 347 far 0 78 0 - 9.1-9.4 QB GLN 91 - QE PHE 47 far 0 100 0 - 9.4-10.2 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 7 assignments used, quality = 0.97: * HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.9-1.9 302/2.2=63, 3.0/317=62...(22) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.3-7.6 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 7.6-8.1 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 7.7-7.8 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 8.6-8.9 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 9.1-9.5 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 5 assignments used, quality = 0.60: * HG LEU 65 + QE PHE 47 OK 60 60 100 100 3.7-4.1 2.1/319=71, 2.1/2397=62...(17) QD2 LEU 68 - QE PHE 47 far 0 83 0 - 5.8-6.0 QD1 LEU 93 - QE PHE 347 far 0 93 0 - 8.6-9.2 QD1 LEU 93 - QE PHE 47 far 0 93 0 - 9.9-12.3 Violated in 20 structures by 0.29 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 2.1-3.4 2397=85, 2.1/319=75...(20) QD1 LEU 87 + QE PHE 347 OK 73 76 100 96 1.9-2.1 ~296=42, 8274/2.2=33...(20) HG LEU 73 - QE PHE 47 poor 7 60 38 31 5.2-6.1 2.1/1926=14, 2.1/1787=11...(5) QD1 LEU 84 - QE PHE 347 far 0 76 0 - 6.3-7.5 QD1 LEU 87 - QE PHE 47 far 0 76 0 - 7.2-7.8 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 7.5-8.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 8.6-10.7 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 9.3-11.9 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 1.9-2.0 2405=91, 2404/2.2=66...(24) HG2 ARG 44 - QE PHE 47 far 0 100 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: * H HIS 51 + HD2 HIS 51 OK 97 100 100 98 3.0-3.3 784/4.0=62, 782/4.0=60...(5) Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + HZ PHE 347 OK 99 99 100 100 3.7-3.8 2.9/88=84, 1121/8237=72...(12) 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 3.4-3.9 4.7=98, 3.6/101=76...(10) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 + HH2 TRP 72 OK 76 97 100 78 4.3-4.3 4.3=35, 211/207=22...(11) HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 7.1-7.7 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 9.4-10.1 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 - 7.1-7.7 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 9.8-10.3 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 5 assignments used, quality = 0.98: * HH2 TRP 72 + HE3 TRP 72 OK 90 97 100 93 4.3-4.3 4.3=55, 207/211=31...(11) HZ2 TRP 72 + HE3 TRP 72 OK 68 78 100 87 5.0-5.0 119=35, 2.5/323=30...(11) QE PHE 47 + HE3 TRP 72 OK 39 87 100 45 3.3-3.7 318/209=13, 98/136=11...(8) H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.8-9.1 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 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 - 7.0-7.2 QB ALA 102 - QD TYR 352 far 0 97 0 - 9.5-9.6 Violated in 20 structures by 2.57 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: HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 6.4-6.6 HG3 PRO 58 - QD1 ILE 400 far 0 100 0 - 6.8-7.3 Violated in 20 structures by 2.13 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 1.9-2.2 2.3/2728=77, 2.3/2731=72...(28) QG GLU 54 + QD1 ILE 400 OK 84 94 100 89 3.2-4.0 3876=50, 243/3486=46...(6) HB VAL 119 + QD1 ILE 100 OK 61 99 68 91 4.2-6.5 3.0/2730=48, ~3953=42...(8) QG GLU 125 - QD1 ILE 100 far 7 65 10 - 4.3-9.4 HG2 PRO 58 - QD1 ILE 400 far 0 90 0 - 8.2-8.7 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 9.2-10.3 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 8 assignments used, quality = 0.95: HB2 LEU 118 + HA ALA 115 OK 83 87 100 96 4.5-4.7 3.2/3942=56, 3.2/3937=42...(11) QB GLU 114 + HA ALA 115 OK 69 72 100 96 3.8-3.8 3859/3.0=46, ~1281=27...(13) QB GLN 59 - HA ALA 416 far 0 65 0 - 6.4-6.6 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.7-6.8 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 6.9-7.1 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 9.8-10.2 QG GLU 53 - HA ALA 416 far 0 90 0 - 9.9-10.1 QB GLN 59 - HA ALA 415 far 0 62 0 - 9.9-10.1 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 - 9.2-9.5 Violated in 20 structures by 5.59 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.14 A): 3 out of 6 assignments used, quality = 1.00: H GLN 59 + HA ALA 416 OK 99 100 100 99 4.9-5.2 840/2.1=70, 4.3/8252=46...(12) H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.8 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 415 far 0 98 0 - 9.5-9.8 H GLN 101 - HA ALA 115 far 0 95 0 - 9.6-10.0 H GLN 101 - HA ALA 116 far 0 98 0 - 9.7-10.1 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 4.8-4.9 574/3.6=83, 586=42...(7) H LEU 118 + HA ALA 115 OK 96 97 100 99 3.4-3.5 3921/3942=62, 586=51...(10) H GLU 114 + HA ALA 115 OK 92 94 100 98 5.3-5.4 534/3.0=86, 1689/2.1=35...(7) H GLU 114 - HA ALA 116 far 0 97 0 - 6.7-6.8 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: HG LEU 73 - QE MET 83 far 0 95 0 - 6.5-7.5 HG LEU 73 - QE MET 383 far 0 95 0 - 9.3-9.9 Violated in 20 structures by 1.92 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.88: HG3 LYS 80 + QE MET 83 OK 81 100 100 81 2.4-4.9 4.1/8126=39, 730/1639=33...(7) HG3 LYS 80 + QE MET 383 OK 38 100 100 38 2.9-5.0 730/8127=19, 3.0/2851=11...(5) Violated in 18 structures by 0.58 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.91: HB2 MET 83 + QE MET 83 OK 91 98 100 93 3.3-3.8 4.2=57, 3.0/1640=53...(7) HB2 MET 83 - QE MET 383 poor 17 98 23 76 4.9-5.3 3004/1636=40...(7) HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.8-6.5 HB VAL 77 - QE MET 83 far 0 83 0 - 6.7-7.2 HG3 GLU 81 - QE MET 383 far 0 98 0 - 8.7-9.4 Violated in 15 structures by 0.12 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.8-3.0 3.4=100 HG2 MET 83 - QE MET 383 far 0 78 0 - 5.9-6.1 HB2 CYS 69 - QE MET 83 far 0 90 0 - 9.0-9.5 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 2 assignments used, quality = 0.40: HE3 LYS 80 + QE MET 83 OK 40 63 100 63 1.9-2.7 4.1/8123=30, 6.3/1639=14...(8) HE3 LYS 80 - QE MET 383 poor 14 63 23 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.10 A): 2 out of 4 assignments used, quality = 0.89: HA LYS 80 + QE MET 83 OK 80 100 100 80 1.9-2.2 3.6/1649=24, 730/8123=22...(10) HA LYS 80 + QE MET 383 OK 46 100 90 51 4.2-4.8 2861/1636=32...(6) HA LEU 84 - QE MET 383 far 0 71 0 - 7.0-7.6 HA LEU 84 - QE MET 83 far 0 71 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H LEU 73 - QE MET 83 far 0 81 0 - 7.1-7.6 H ARG 70 - QE MET 83 far 0 98 0 - 9.5-10.0 Violated in 20 structures by 3.02 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 = 0.98: HA MET 83 + QE MET 83 OK 98 100 100 99 4.2-4.5 3.0/1648=58, 2971/3.4=55...(10) HA MET 83 - QE MET 383 far 0 100 0 - 7.3-7.6 Violated in 20 structures by 0.59 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 - 7.1-7.5 QE PHE 50 - HA GLU 67 far 0 65 0 - 9.5-10.4 Violated in 20 structures by 2.92 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 - 9.1-9.3 Violated in 20 structures by 5.11 A. Peak 8133 from fc12no.peaks (6.91, 1.24, 18.25 ppm; 3.84 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 416 OK 98 98 100 100 2.0-2.5 856=95, 1.7/850=76...(18) QD PHE 92 + QB ALA 116 OK 94 95 100 98 4.0-4.2 2.2/1657=59, 3.8/176=40...(13) HZ PHE 92 + QB ALA 116 OK 93 93 100 100 2.2-3.0 176=79, 117/2.1=73...(13) H LEU 96 - QB ALA 116 far 0 60 0 - 8.0-8.3 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 - 8.0-8.5 HE21 GLN 64 - QB ALA 416 far 0 80 0 - 9.2-9.6 Violated in 20 structures by 3.76 A. Peak 8135 from fc12no.peaks (8.50, 1.24, 18.25 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + QB ALA 416 OK 99 99 100 100 3.1-3.2 840=63, 837/8137=40...(16) H ALA 116 + QB ALA 116 OK 96 96 100 100 2.2-2.2 3.0=100 H LEU 89 - QB ALA 116 far 0 94 0 - 8.2-8.8 H GLN 101 - QB ALA 116 far 0 100 0 - 10.0-10.3 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 7 assignments used, quality = 0.96: QB GLN 59 + QB ALA 416 OK 92 98 100 94 3.9-4.1 2.5/1622=48, 837/840=34...(10) HB2 PRO 112 + QB ALA 116 OK 54 80 100 67 4.1-4.3 8265/8301=29...(8) QB GLU 114 - QB ALA 116 far 0 99 0 - 5.3-5.4 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 7.1-7.5 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 7.3-7.4 HG2 PRO 109 - QB ALA 116 far 0 94 0 - 7.5-7.6 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.7-8.4 Violated in 20 structures by 0.49 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 - 8.2-8.8 Violated in 20 structures by 5.08 A. Peak 8139 from fc12no.peaks (1.34, 1.24, 18.25 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.72: HB3 LEU 62 + QB ALA 416 OK 72 75 98 98 4.9-5.2 3.2/1619=63, 3.2/1618=57...(13) HB3 LEU 65 - QB ALA 416 far 0 95 0 - 8.3-8.6 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 8.3-9.2 Violated in 20 structures by 1.41 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 - 5.1-5.4 Violated in 20 structures by 2.23 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 = 0.84: HB2 LEU 65 + QB ALA 61 OK 84 89 100 95 4.4-5.0 3.2/1598=64, 3.2/1597=51...(7) HB2 GLU 53 - QB ALA 61 far 0 97 0 - 6.0-6.4 QB ARG 123 - QB ALA 361 far 0 97 0 - 8.3-9.6 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.9-10.2 Violated in 20 structures by 0.45 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.27 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 65 + QB ALA 61 OK 99 99 100 100 3.1-3.8 2.1/1598=82, 2.1/1597=64...(9) QG2 VAL 119 + QB ALA 361 OK 60 100 63 97 5.4-6.6 238/233=71, 250/244=68...(5) QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.3-7.7 Violated in 0 structures by 0.00 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 2.1-2.2 3.1=100 H GLU 114 - QB ALA 361 far 0 83 0 - 9.6-10.2 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 = 0.79: HB THR 56 + QB ALA 55 OK 79 83 100 96 3.7-3.7 3.0/2106=52, 4.0/1707=52...(7) HA ALA 61 - QB ALA 55 far 0 99 0 - 8.6-9.0 HA ARG 123 - QB ALA 355 far 0 90 0 - 8.8-11.0 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 4.3-4.4 826=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 - 8.2-8.8 QD ARG 48 - HA ARG 66 far 0 42 0 - 8.4-10.7 Violated in 20 structures by 2.84 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 - 7.8-8.4 Violated in 20 structures by 3.61 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.20 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + HA GLU 413 OK 99 99 100 100 3.7-4.2 2.1/3837=78...(22) QD1 LEU 73 + HA ARG 66 OK 39 51 100 76 4.9-5.6 8279=38, 3148/8234=32...(5) QD2 LEU 62 - HA ARG 66 far 0 55 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.61: H CYS 69 + HA ARG 66 OK 45 47 100 96 3.6-4.0 8235/8234=49...(8) H LEU 65 + HA ARG 66 OK 29 33 100 87 5.3-5.3 203=33, 4.0/2355=27...(8) H GLU 60 - HA GLU 413 far 0 70 0 - 8.1-8.5 H LEU 65 - HA GLU 413 far 0 70 0 - 9.4-10.1 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 2 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 99 2.3-3.7 2.5/1731=73, 1.8/2754=45...(10) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 6.4-7.7 Violated in 0 structures by 0.00 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 2.0-2.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.82 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 59 81 100 73 5.3-5.5 452/3.7=26, 1202/3311=22...(8) H GLY 57 - QB ALA 395 far 0 90 0 - 8.4-8.5 HE21 GLN 59 - QB ALA 395 far 0 87 0 - 9.9-10.7 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 3 assignments used, quality = 0.99: HA TYR 52 + QB ALA 395 OK 99 100 100 99 3.0-3.2 2.5/1713=71, 2.9/1727=65...(8) HD2 PRO 58 - QB ALA 395 far 0 97 0 - 8.9-9.1 HA GLN 64 - QB ALA 395 far 0 87 0 - 9.3-9.7 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 4.5-4.6 3.5/1111=80, 4.8=76...(11) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.9-4.9 3.5/1111=80, 4.8=76...(13) HA LEU 62 - QB ALA 395 far 0 100 0 - 6.5-7.1 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.0-10.0 HA GLU 113 - QB ALA 95 far 0 93 0 - 9.5-10.1 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 99 3.5-3.7 2.1/1711=71, 284/278=65...(9) QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.1-8.4 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 8.1-8.2 Violated in 0 structures by 0.00 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 3.9-4.3 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 0 92 0 - 6.2-6.7 Violated in 20 structures by 2.06 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.68: HB2 LEU 93 + QB ALA 95 OK 68 85 83 97 5.8-6.0 3.0/3274=65...(10) HB2 LEU 65 - QB ALA 395 far 0 100 0 - 6.6-6.9 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 7.6-7.8 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 7.7-7.9 HB VAL 104 - QB ALA 95 far 0 90 0 - 8.9-9.1 QB ARG 46 - QB ALA 395 far 0 71 0 - 9.1-9.8 QB ARG 123 - QB ALA 95 far 0 73 0 - 9.3-10.1 Violated in 20 structures by 1.44 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 99 - QB ALA 95 far 0 97 0 - 8.6-10.6 HB VAL 88 - QB ALA 95 far 0 100 0 - 8.7-8.8 HG3 GLU 60 - QB ALA 395 far 0 68 0 - 9.2-10.3 Violated in 20 structures by 3.05 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 - 7.8-8.3 Violated in 20 structures by 4.52 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.95: HB3 HIS 51 + QB ALA 395 OK 95 99 100 96 4.9-5.2 3.0/1718=59, 2046=45...(7) QD ARG 48 - QB ALA 395 far 0 71 0 - 6.4-8.1 HB3 CYS 49 - QB ALA 395 far 0 89 0 - 8.1-8.9 Violated in 20 structures by 1.27 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.45 A): 3 out of 4 assignments used, quality = 0.93: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-1.9 3.2=100 QD1 LEU 118 + QD2 LEU 96 OK 33 99 100 34 4.6-5.4 1313/1315=19, 3919/183=9...(4) QD1 LEU 93 + QD2 LEU 96 OK 32 100 33 98 4.1-6.3 ~3318=67, 877/3260=47...(10) QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.4-6.8 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: HG3 PRO 97 + QD2 LEU 96 OK 95 95 100 100 5.0-5.1 2.3/3327=79, 1.8/1748=76...(18) HB3 PRO 58 + QD2 LEU 396 OK 94 94 100 100 3.0-3.3 2140/1753=58, 170/183=56...(12) HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.1-8.1 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 7.8-8.1 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 7.9-8.1 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.3-8.4 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 8.4-8.7 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.0-11.7 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 9.6-9.7 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 10.0-13.4 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 3.5-4.0 2.3/252=87, 2060=70...(14) 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 2.8-3.0 4.1=100 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 8.8-9.2 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 9.1-9.3 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 9 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.9-3.0 3413=95, 1.8/3327=89...(27) HD3 PRO 58 + QD2 LEU 396 OK 94 98 100 95 4.6-5.1 2156/1753=62...(7) HA GLU 54 + QD2 LEU 396 OK 57 73 100 79 5.4-5.8 2183/240=50, 2184/252=43...(4) HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.8-7.3 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 7.2-7.6 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.7-8.4 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 7.9-8.5 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 8.0-8.1 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.3-10.3 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 4 assignments used, quality = 0.84: HA LEU 73 + QD2 LEU 73 OK 84 84 100 100 2.4-3.4 4.1=100 HB2 PHE 47 - QD2 LEU 73 far 0 84 0 - 7.4-8.0 HA LEU 73 - QD2 LEU 373 far 0 84 0 - 7.7-8.6 HD2 ARG 70 - QD2 LEU 73 far 0 68 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.26 A): 2 out of 8 assignments used, quality = 0.98: 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 55 83 68 98 3.3-5.6 2.3/2140=43, 2.3/2131=42...(17) QG GLU 54 - QG2 VAL 419 far 4 89 5 - 4.3-6.2 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 5.0-7.5 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 5.7-7.2 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.9-11.0 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 8.7-9.9 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 9.0-9.1 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 = 0.89: H LEU 118 + QG2 VAL 119 OK 89 92 100 97 3.7-4.5 8239/2.1=81, 531/3979=74...(5) H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.1-7.5 Violated in 2 structures by 0.14 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 1.9-4.0 4.3=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 8.3-10.4 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 - 6.8-7.0 Violated in 20 structures by 3.23 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 2.1-2.4 3.2=100 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 6.8-7.1 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.5-7.7 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 8.7-9.5 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 - 5.6-5.7 H GLU 60 - QG1 VAL 388 far 0 90 0 - 8.9-9.0 H GLY 39 - QG1 VAL 77 far 0 90 0 - 9.2-10.3 Violated in 20 structures by 1.81 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.04 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 388 OK 99 100 100 100 3.2-4.1 8207=89, 2.1/8300=50...(21) QD1 LEU 73 - QG1 VAL 388 far 0 100 0 - 6.0-6.4 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 8.7-9.3 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 9.3-9.6 Violated in 20 structures by 0.37 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 96 3.9-4.5 3.2/8196=64, 3.2/8300=54...(7) HB3 LEU 89 + QG1 VAL 88 OK 50 67 100 74 4.8-5.1 4.0/3166=41, 4.6/8205=32...(6) HG3 GLN 91 + QG1 VAL 88 OK 27 62 100 43 4.3-4.6 1155/1159=34, 3215/8282=13 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.3-8.6 Violated in 15 structures by 0.14 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.90: QG ARG 66 + QG1 VAL 388 OK 84 84 100 100 4.6-4.8 2.1/3147=82, 8230/2.1=68...(15) QG ARG 74 + QG1 VAL 77 OK 40 93 100 42 4.0-5.2 2673/4.3=33, ~2775=13 QB ALA 63 - QG1 VAL 388 far 0 75 0 - 6.3-6.5 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 9.9-10.0 Violated in 20 structures by 0.41 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 388 OK 91 91 100 100 3.6-3.7 2426=62, 2425/2.1=52...(18) QB ALA 61 - QG1 VAL 388 far 0 88 0 - 5.0-5.4 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 8.0-8.2 HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 9.0-10.4 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 10.0-10.2 Violated in 20 structures by 0.25 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.51 A): 3 out of 7 assignments used, quality = 0.98: HG3 GLU 76 + QG1 VAL 77 OK 93 98 100 95 1.9-2.4 2753=37, 2.5/3146=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 47 65 100 73 4.2-4.5 4.0/3166=37, 4.6/8205=29...(6) HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 6.3-6.5 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.6-10.0 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 9.5-9.9 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.6-10.7 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 2 assignments used, quality = 0.00: HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 6.3-7.0 HA CYS 69 - QG1 VAL 388 far 0 70 0 - 7.1-7.2 Violated in 20 structures by 2.03 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.27 A): 3 out of 8 assignments used, quality = 1.00: HA ARG 66 + QG1 VAL 388 OK 100 100 100 100 3.8-4.0 8234/2.1=70, 2.5/3147=60...(17) HD3 PRO 112 + QG1 VAL 88 OK 92 99 95 99 3.8-4.8 2.3/3777=53, 2.3/3789=40...(18) HA LEU 62 + QG1 VAL 388 OK 82 86 100 96 3.2-3.4 4.0/8196=39, 4.0/8300=33...(15) HA GLU 113 - QG1 VAL 88 far 0 100 0 - 6.1-6.5 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.0-8.4 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 9.3-10.1 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 9.7-10.0 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 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 4.8-5.0 403/1159=50, 404/4.2=50...(7) H ALA 63 - QG1 VAL 388 far 0 99 0 - 5.8-6.1 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.1-9.4 H ALA 117 - QG1 VAL 88 far 0 67 0 - 9.2-9.5 Violated in 20 structures by 0.75 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 0 62 0 - 7.5-7.7 Violated in 20 structures by 3.31 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 3.2-4.1 8196=92, 8300/2.1=56...(21) QD1 LEU 93 - QD2 LEU 362 far 0 87 0 - 4.9-6.9 QD1 LEU 118 - QD2 LEU 362 far 0 92 0 - 7.0-7.7 QG2 ILE 100 - QD2 LEU 362 far 0 86 0 - 7.1-7.7 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.3-7.6 HB3 LEU 96 - QD2 LEU 362 far 0 100 0 - 7.8-8.4 QD2 LEU 86 - QD2 LEU 362 far 0 62 0 - 8.8-9.3 Violated in 20 structures by 0.34 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 2.2-2.7 1618=65, 1619/2.1=49...(22) QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 5.6-5.9 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 61 + QD2 LEU 62 OK 85 86 100 100 2.7-2.8 8145/8215=48, 1595=46...(16) QB ARG 66 - QD2 LEU 62 far 0 92 0 - 5.5-6.4 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.9-6.3 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 96 96 100 100 2.3-3.5 3752=69, 1.8/8266=55...(27) QB GLN 59 + QD2 LEU 62 OK 86 100 88 99 4.4-5.1 2.5/2195=38, 881/888=38...(19) QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.4-7.2 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 6.6-6.9 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.0-7.3 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.9-8.6 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.3-8.6 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.96: HG2 GLU 113 + QD2 LEU 362 OK 96 96 100 99 4.7-5.5 4.0/8213=55, 3832/2.1=51...(9) HG3 GLN 59 - QD2 LEU 62 far 7 99 8 - 4.2-6.6 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 6.7-6.8 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 8.2-8.7 Violated in 20 structures by 0.99 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.64: HB3 PHE 92 + QD2 LEU 362 OK 64 64 100 100 3.6-4.1 2.7/147=69, 1.8/3238=54...(14) HD3 ARG 66 - QD2 LEU 62 far 0 92 0 - 5.7-9.0 Violated in 3 structures by 0.00 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.60: HA GLU 113 + QD2 LEU 362 OK 60 62 100 98 3.7-4.2 1623/1618=48...(17) HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 5.6-6.7 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 5.6-6.6 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 6.7-7.8 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 7.7-8.5 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 8.9-9.6 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 9.4-10.2 Violated in 20 structures by 0.39 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.99: HA GLN 59 + QD2 LEU 62 OK 93 93 100 99 2.6-3.5 2196/2.1=49, 1873/3.2=39...(18) HA ALA 116 + QD2 LEU 362 OK 85 86 100 99 3.8-4.5 2.1/8208=66, ~1619=40...(16) HA LEU 89 - QD2 LEU 362 far 0 98 0 - 5.0-5.4 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 6.0-6.8 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 6.8-7.1 HA GLN 91 - QD2 LEU 362 far 0 64 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.94: H ALA 61 + QD2 LEU 62 OK 94 95 100 100 3.7-4.0 3.1/8209=75, 177/888=71...(9) H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.0-6.5 H GLY 94 - QD2 LEU 362 far 0 67 0 - 7.3-7.8 H ARG 123 - QD2 LEU 362 far 0 99 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + QD2 LEU 62 OK 99 99 100 100 3.7-4.8 839/2.1=58, 840/1618=57...(21) H ALA 116 + QD2 LEU 362 OK 79 79 100 100 4.2-4.5 3.0/8208=77, 977=59...(17) H LEU 89 - QD2 LEU 362 far 0 75 0 - 6.4-7.0 H LEU 68 - QD2 LEU 62 far 0 62 0 - 8.0-8.8 Violated in 0 structures by 0.00 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): 3 out of 11 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 88 90 100 98 3.9-4.4 3127=44, 2.1/3116=38...(21) HG LEU 84 + QD2 LEU 87 OK 80 99 85 96 3.4-5.4 2993/3110=48, ~3117=44...(9) HG LEU 84 - QD2 LEU 387 far 0 99 0 - 5.9-7.5 HG LEU 86 - QD2 LEU 87 far 0 85 0 - 6.3-6.4 HG LEU 86 - QD2 LEU 387 far 0 85 0 - 6.4-6.7 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 7.4-7.8 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 7.9-8.1 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 9.2-9.7 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 9.3-9.6 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 9.6-10.2 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 - 7.0-8.0 HG2 GLU 85 - QD2 LEU 387 far 0 66 0 - 8.1-10.2 Violated in 20 structures by 2.68 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.17 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 387 far 0 98 0 - 6.3-6.6 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 7.3-8.1 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 7.9-8.8 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 8.2-8.5 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 9.0-9.4 HA ARG 66 - QD2 LEU 87 far 0 98 0 - 9.3-9.7 Violated in 20 structures by 1.62 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.13 A): 2 out of 9 assignments used, quality = 0.97: HG LEU 73 + QD2 LEU 387 OK 94 95 100 99 3.1-3.3 2.1/8280=52, 2.1/8187=35...(20) ?HB3 LEU 73 + QD2 LEU 387 OK 38 97 100 39 4.0-4.3 1931/8187=22...(3) HG LEU 73 - QD2 LEU 87 far 0 95 0 - 5.5-6.0 QD1 LEU 89 - QD2 LEU 387 far 0 93 0 - 7.4-9.1 QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 7.5-8.5 QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 9.6-11.3 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 9.8-11.2 QD2 LEU 93 - QD2 LEU 387 far 0 99 0 - 9.9-11.7 Violated in 11 structures by 0.02 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 388 OK 93 93 100 100 4.4-4.6 2.1/2425=69, 2411=67...(13) QB ALA 63 - QG2 VAL 388 far 0 63 0 - 6.8-7.0 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 8.7-9.1 Violated in 20 structures by 0.74 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.38 A): 3 out of 6 assignments used, quality = 0.98: HG3 PRO 112 + QG2 VAL 88 OK 91 93 100 97 4.2-4.8 3777/2.1=56, 3778=46...(11) QB ARG 66 + QG2 VAL 388 OK 71 71 100 100 3.2-3.3 2.5/8234=67, 2.1/3144=63...(14) HG LEU 87 + QG2 VAL 88 OK 37 65 100 57 3.3-3.6 5.2/1107=19...(5) HG2 GLN 91 - QG2 VAL 88 far 17 100 18 - 4.8-5.2 HG LEU 84 - QG2 VAL 88 far 4 89 5 - 4.9-6.0 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 9.0-9.4 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 2.9-3.1 1.8/2561=60, 2557=48...(9) HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 5.3-6.0 Violated in 0 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 = 0.97: HA CYS 69 + QG2 VAL 388 OK 94 95 100 99 4.9-5.1 3.0/8232=67, 3.0/2561=57...(10) HB2 PHE 92 + QG2 VAL 88 OK 44 65 100 68 5.1-5.2 1158/1160=44, ~150=27 Violated in 20 structures by 0.40 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 99 100 100 2.3-2.5 2429=70, 2.5/2425=41...(21) HA LEU 62 - QG2 VAL 388 far 0 96 0 - 4.7-5.0 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 5.6-6.3 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 8.3-8.7 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 9.4-10.1 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.70 A): 2 out of 3 assignments used, quality = 0.90: H CYS 69 + QG2 VAL 388 OK 82 87 100 95 3.8-4.0 4.0/8232=42, 91/316=37...(8) H LEU 65 + QG2 VAL 388 OK 42 78 100 54 4.6-4.9 4.6/944=35, 203/8234=19 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 9.7-10.4 Violated in 19 structures by 0.07 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 2.0-3.4 3319=100, 2.1/3949=90...(17) 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 = 0.69: H LEU 118 + QG1 VAL 119 OK 69 99 73 96 3.7-5.7 531/3969=80, 8191/2.1=61...(5) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.1-9.0 Violated in 18 structures by 0.63 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 98 2.9-4.9 238/2.1=60, ~250=57...(12) Violated in 16 structures by 0.24 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 - 7.6-8.3 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 8.1-8.9 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 8.6-11.5 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 9.1-9.5 Violated in 20 structures by 2.72 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.02 A): 0 out of 0 assignments used, quality = 0.00: Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.17 A): 0 out of 0 assignments used, quality = 0.00: 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 2.5-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.32: ?HB3 LEU 73 + QB LEU 384 OK 32 99 95 34 4.7-5.7 1931/2938=24...(4) QD1 LEU 89 - QB LEU 84 far 0 89 0 - 9.2-9.7 Violated in 20 structures by 0.95 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.73: HA ARG 66 + QB LEU 384 OK 73 99 100 73 3.4-3.8 2431/3117=46...(7) HA LYS 80 - QB LEU 84 far 0 100 0 - 6.1-6.6 HD3 PRO 112 - QB LEU 84 far 0 96 0 - 8.4-8.6 HA LEU 62 - QB LEU 384 far 0 95 0 - 8.5-8.9 HA LYS 80 - QB LEU 384 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.50 A): 2 out of 2 assignments used, quality = 0.95: H ARG 70 + QB LEU 384 OK 84 89 100 95 4.3-4.6 990/2.4=71, ~2996=48...(5) H LEU 73 + QB LEU 384 OK 71 95 78 97 5.2-6.1 4.0/2999=68, 106/2938=55...(8) Violated in 0 structures by 0.00 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 - 9.2-10.0 Violated in 20 structures by 5.30 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 - 9.9-10.6 Violated in 20 structures by 5.58 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 3.0-3.2 2.1/2138=70, 8259/1.8=57...(20) HA ALA 115 - HB3 PRO 358 far 0 77 0 - 7.5-7.8 HA LEU 89 - HB3 PRO 358 far 0 79 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.93: QD PHE 92 + HB3 PRO 358 OK 93 94 100 99 4.7-5.2 3.8/170=48, ~156=40...(17) HE22 GLN 59 - HB3 PRO 58 far 7 89 8 - 4.5-6.1 H LEU 96 - HB3 PRO 358 far 0 97 0 - 7.1-7.5 Violated in 20 structures by 1.30 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.91: 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 3.3-4.3 2.1/2140=66, 2.1/2139=58...(15) QG GLU 54 - HB3 PRO 58 far 0 72 0 - 5.5-6.0 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 9.5-9.8 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 1 assignment used, quality = 0.00: HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 8.8-9.7 Violated in 20 structures by 5.34 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 3.4-3.5 2.1/8252=76, 2132/1.8=68...(17) Violated in 0 structures by 0.00 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 - 6.3-9.1 QD1 LEU 118 - HB3 PRO 358 far 0 77 0 - 6.7-7.4 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.7-9.5 Violated in 20 structures by 2.26 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 2.2-2.4 8252/1.8=90, 2.1/2132=77...(19) HA ALA 115 - HB2 PRO 358 far 0 81 0 - 7.0-7.2 HA LEU 89 - HB2 PRO 358 far 0 83 0 - 8.7-9.5 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 4.7-5.1 8254/1.8=80, 2.2/156=67...(14) HE22 GLN 59 + HB2 PRO 58 OK 91 99 100 92 3.4-4.6 2162/3.0=40, 164/4.3=37...(8) HZ PHE 92 + HB2 PRO 358 OK 60 60 100 100 2.0-2.4 2.2/156=67, 168=60...(18) H LEU 96 - HB2 PRO 358 far 0 93 0 - 8.3-8.6 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 - 7.0-7.5 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 7.9-8.2 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 1.9-2.0 2138/1.8=93, 2.1/2136=78...(16) 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 13 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 3.6-4.0 2.5/3123=76, 322=49...(20) HB2 LEU 86 + QD1 LEU 87 OK 80 99 100 81 5.3-5.4 3084/1104=49, 342/2.1=34...(6) QB ARG 48 - QD1 LEU 387 far 0 83 0 - 6.1-6.6 HB2 LEU 86 - QD1 LEU 387 far 0 99 0 - 6.4-6.8 HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 8.0-8.2 QE MET 83 - QD1 LEU 387 far 0 96 0 - 8.2-8.7 QE MET 83 - QD1 LEU 87 far 0 96 0 - 8.4-8.6 QB LEU 84 - QD1 LEU 387 far 0 97 0 - 8.5-9.2 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 9.3-9.6 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 9.6-10.9 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 9.7-10.1 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 8 assignments used, quality = 0.96: HA ARG 66 + QD1 LEU 387 OK 87 94 100 93 4.6-4.8 2431=63, 8248/322=31...(10) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 3.1-3.4 2.5/3117=90, 2.9/3097=56...(14) HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 6.8-7.2 HA LEU 84 - QD1 LEU 387 far 0 69 0 - 7.4-8.1 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 7.7-7.9 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 8.7-9.3 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 8.9-9.7 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 4 assignments used, quality = 0.62: HZ PHE 47 + QD1 LEU 387 OK 62 66 100 94 2.0-2.0 296/2.1=59, 321/1123=35...(13) HD1 TRP 72 - QD1 LEU 387 far 0 74 0 - 7.3-7.6 HZ PHE 47 - QD1 LEU 87 far 0 66 0 - 8.4-9.0 HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 9.5-9.8 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 3.39 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: Violated in 20 structures by 1.63 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.16 A): 2 out of 9 assignments used, quality = 0.89: HA ARG 66 + QD1 LEU 73 OK 71 86 100 82 4.9-5.6 2431/8277=47...(6) HA LEU 84 + QD1 LEU 373 OK 61 61 100 100 1.9-2.9 3.8/2997=60, 2.5/2939=50...(29) HA LEU 84 - QD1 LEU 73 far 0 61 0 - 6.4-7.4 HA LYS 80 - QD1 LEU 373 far 0 93 0 - 6.8-8.0 HA LYS 80 - QD1 LEU 73 far 0 93 0 - 7.7-8.9 HA LEU 45 - QD1 LEU 73 far 0 61 0 - 9.0-10.3 HD3 PRO 112 - QD1 LEU 373 far 0 76 0 - 9.1-9.8 HA LEU 62 - QD1 LEU 73 far 0 91 0 - 9.5-10.0 HD3 PRO 112 - QD1 LEU 73 far 0 76 0 - 9.9-10.7 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 3 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 2.3-3.2 2261=90, 2374/2.1=79...(26) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.7-7.6 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 365 OK 99 99 100 100 1.9-1.9 8207/2261=51...(22) QD1 LEU 93 - QD1 LEU 365 far 0 78 0 - 5.5-6.9 QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 8.5-8.7 HB3 LEU 96 - QD1 LEU 365 far 0 99 0 - 8.5-8.8 QD2 LEU 86 - QD1 LEU 365 far 0 76 0 - 8.7-9.0 QD1 LEU 118 - QD1 LEU 365 far 0 85 0 - 8.9-9.4 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.96: QG ARG 66 + QD1 LEU 65 OK 89 99 95 94 5.5-5.7 942/946=53, 2413=39...(12) QB ALA 95 + QD1 LEU 365 OK 62 63 100 99 3.5-3.7 8168=63, 3232/3230=48...(12) QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 91 + QD1 LEU 365 OK 98 99 100 100 2.2-4.0 8296/2.1=85, ~8294=54...(10) HG3 PRO 112 + QD1 LEU 365 OK 80 99 83 98 4.5-5.8 1.8/3790=61...(6) HG LEU 87 - QD1 LEU 365 far 0 81 0 - 7.4-7.6 HG LEU 84 - QD1 LEU 365 far 0 97 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.71: HB3 PHE 92 + QD1 LEU 365 OK 71 71 100 100 3.2-3.3 2.7/8289=80, 1.8/8286=76...(13) HB3 PHE 47 - QD1 LEU 65 far 2 98 3 - 5.4-7.6 HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 6.4-8.1 Violated in 1 structures by 0.04 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 1.9-2.0 2.7/8289=80, 1.8/8285=77...(16) HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.2-7.9 HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 1.9-3.9 167=80, 793/2.1=68...(17) HA LEU 89 + QD1 LEU 365 OK 75 97 98 80 4.4-4.7 3168/8286=32...(6) HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.2-7.4 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 9.4-9.5 Violated in 20 structures by 0.19 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 2.2-2.4 3230=89, 3.7/8289=47...(22) HA GLU 90 - QD1 LEU 365 far 0 63 0 - 6.6-6.8 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 7.1-9.7 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 92 + QD1 LEU 365 OK 95 96 100 99 2.5-2.8 149=51, 2.2/164=42...(21) H PHE 50 - QD1 LEU 65 far 2 97 3 - 4.2-6.3 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 5.8-6.2 H LEU 96 - QD1 LEU 365 far 0 60 0 - 6.2-6.5 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 8.8-9.2 Violated in 1 structures by 0.05 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 2.7-2.9 3.2=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 2.4-2.7 1609=95, 3465/2.1=84...(34) QD1 LEU 93 + QD1 LEU 96 OK 78 78 100 100 2.3-4.4 2.1/3318=92, 2.1/3265=57...(17) QD1 LEU 118 + QD1 LEU 96 OK 55 85 100 65 4.2-4.6 3941/3590=31...(8) QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.0-6.2 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.8-7.0 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 2 assignments used, quality = 0.00: QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 8.2-8.8 QD2 LEU 86 - QD2 LEU 365 far 0 82 0 - 9.5-9.8 Violated in 20 structures by 4.49 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 1.9-2.3 1.8/8296=83, 3216=57...(9) HB3 LEU 62 - QD2 LEU 65 far 2 96 3 - 4.4-7.0 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 5.6-7.6 Violated in 1 structures by 0.00 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 3.9-4.3 1711=87, 1712/2.1=71...(14) QG ARG 48 + QD2 LEU 65 OK 40 95 78 54 4.7-5.5 1987/2404=30, 777/779=23...(4) QG ARG 66 - QD2 LEU 65 far 2 91 3 - 4.8-6.0 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.8-7.3 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.2-11.3 Violated in 19 structures by 0.11 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.97: HG2 GLN 91 + QD2 LEU 365 OK 97 100 100 97 2.0-2.3 1.8/8294=64, 3214=55...(9) QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.5-6.0 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 6.3-7.6 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 7.1-7.3 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 8.5-10.3 Violated in 1 structures by 0.06 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 3 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.0-2.0 168=100, 167/2.1=71...(16) HA LEU 89 - QD2 LEU 365 far 0 82 0 - 6.1-6.3 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.6-9.9 Violated in 0 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 - 7.0-7.7 Violated in 20 structures by 3.52 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 2.0-2.7 8207/2.1=73, 2288/2.1=36...(18) QD1 LEU 93 - QD1 LEU 362 far 0 89 0 - 5.1-6.9 QD2 LEU 86 - QD1 LEU 362 far 0 63 0 - 7.2-7.5 QD2 LEU 118 - QD1 LEU 362 far 0 100 0 - 7.3-7.9 QD1 LEU 118 - QD1 LEU 362 far 0 93 0 - 7.7-8.1 QG2 ILE 100 - QD1 LEU 362 far 0 87 0 - 8.3-9.2 HB3 LEU 96 - QD1 LEU 362 far 0 100 0 - 9.0-10.4 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 3.4-3.7 1619=99, 1618/2.1=58...(24) HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 5.8-7.6 Violated in 20 structures by 0.31 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.41: QB ARG 66 + QD1 LEU 62 OK 41 100 100 41 4.1-4.5 ~948=20, 185/4.0=16, 3.4/2306=11 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 6.5-8.3 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 6.8-8.2 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 8.2-8.9 Violated in 20 structures by 0.64 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 1.7-1.8 3792=59, 3752/2.1=58...(24) QB GLU 85 + QD1 LEU 362 OK 28 68 100 41 4.3-5.0 3033/8300=24...(3) QB GLN 59 - QD1 LEU 62 far 0 95 0 - 5.6-6.4 HB3 PRO 58 - QD1 LEU 62 far 0 78 0 - 5.9-6.9 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.1-7.1 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.5-7.8 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.8-8.2 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.40 A): 3 out of 7 assignments used, quality = 1.00: HA GLU 113 + QD1 LEU 362 OK 100 100 100 100 2.4-4.5 3837=63, 3842/8301=48...(22) HD3 PRO 112 + QD1 LEU 362 OK 96 97 100 100 4.3-4.8 3.0/8265=39, 3.0/3791=38...(22) HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 1.9-2.7 4.0=61, 3.0/889=45...(24) HA ARG 66 - QD1 LEU 62 far 0 100 0 - 5.4-5.9 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 8.1-8.8 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.9-10.2 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 9.1-9.8 Violated in 0 structures by 0.00 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 poor 13 60 60 36 4.6-6.3 4.6/8304=14...(5) HA GLU 90 - QD1 LEU 362 far 0 92 0 - 7.4-8.6 Violated in 20 structures by 1.36 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: H GLN 59 - QD1 LEU 62 far 0 83 0 - 6.4-6.6 H GLU 53 - QD1 LEU 62 far 0 78 0 - 8.5-9.9 Violated in 20 structures by 2.42 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 2 assignments used, quality = 0.75: H ALA 115 + QD1 LEU 362 OK 75 100 75 100 5.3-6.1 1288=77, 1285/8301=67...(8) H ARG 70 - QD1 LEU 62 far 0 97 0 - 8.7-9.4 Violated in 20 structures by 1.18 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 4.6-4.8 905=98, 899/3.2=77...(10) H GLU 90 - QD1 LEU 362 far 0 76 0 - 6.3-7.4 H HIS 51 - QD1 LEU 62 far 0 100 0 - 9.6-11.1 Violated in 20 structures by 0.26 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.75 A): 1 out of 4 assignments used, quality = 0.63: QD1 LEU 73 + QD1 LEU 384 OK 63 68 100 92 1.8-3.2 2.1/3067=34, 3.2/1933=25...(24) ?HB3 LEU 73 - QD1 LEU 384 poor 9 36 95 25 2.6-4.3 2939/2.4=7, 2993/2.1=5...(5) QD1 LEU 73 - QD1 LEU 84 far 0 68 0 - 5.7-8.1 Violated in 14 structures by 0.23 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.55 A): 1 out of 10 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 - QD1 LEU 384 poor 20 60 33 - 3.8-5.5 HG LEU 87 - QD1 LEU 84 far 2 99 3 - 4.0-6.1 QE MET 83 - QD1 LEU 84 far 0 60 0 - 4.5-6.4 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 5.8-7.3 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 6.2-8.0 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 6.8-9.7 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 7.0-9.1 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 7.3-10.6 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.7-9.2 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 - 9.2-9.9 Violated in 20 structures by 6.13 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.11 A): 1 out of 6 assignments used, quality = 0.97: HD3 PRO 75 + QD1 LEU 384 OK 97 100 100 97 1.9-2.9 1.8/3006=55...(13) HD3 ARG 70 - QD1 LEU 384 far 0 93 0 - 4.7-7.0 QD ARG 74 - QD1 LEU 384 far 0 89 0 - 6.4-7.9 HD3 PRO 75 - QD1 LEU 84 far 0 100 0 - 7.9-10.6 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 8.7-10.4 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.57: HA MET 83 + QD1 LEU 84 OK 57 100 65 87 4.2-6.6 3.5/1080=39, 3.0/3004=30...(12) HA MET 83 - QD1 LEU 384 far 0 100 0 - 4.8-7.1 Violated in 20 structures by 1.99 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 5 100 5 - 5.0-6.4 HA GLN 82 - QD1 LEU 384 far 0 100 0 - 8.6-10.8 Violated in 20 structures by 2.00 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 - 7.0-8.2 Violated in 20 structures by 3.55 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.23: H LEU 87 + QD1 LEU 84 OK 23 60 50 75 5.0-7.0 4.6/3023=43, 3011/2.5=22...(7) H LEU 87 - QD1 LEU 384 far 0 60 0 - 6.6-9.4 Violated in 20 structures by 1.69 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.55: H ARG 70 + QD1 LEU 384 OK 35 100 35 99 3.8-6.1 990=63, 2.9/2996=57...(14) H LEU 73 + QD1 LEU 384 OK 32 60 60 88 4.1-5.8 4.0/1933=34, 4.8/2997=30...(10) H LEU 73 - QD1 LEU 84 far 0 60 0 - 9.0-11.6 Violated in 20 structures by 1.08 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.93 A): 0 out of 1 assignment used, quality = 0.00: H GLN 71 - QD1 LEU 384 poor 16 81 20 - 5.1-7.4 Violated in 20 structures by 2.60 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.08 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 - QD1 LEU 384 far 7 95 8 - 5.4-7.5 H LEU 65 - QD1 LEU 384 far 0 65 0 - 8.9-10.6 Violated in 20 structures by 2.48 A. Peak 8324 from fc12no.peaks (3.92, 1.24, 18.25 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 + QB ALA 116 OK 81 95 88 98 5.0-5.0 3.6/981=53, 3.0/1285=42...(12) HA LEU 89 - QB ALA 116 far 0 96 0 - 6.3-6.9 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.6-9.9 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 = 0.73: HG LEU 96 + QE TYR 352 OK 60 60 100 100 4.0-4.4 2.1/3346=75, ~252=61...(16) HG2 ARG 123 + QE TYR 352 OK 32 55 98 61 3.5-5.2 2.5/4040=53, 3555/3485=17 HB2 LEU 122 - QE TYR 352 far 0 92 0 - 6.0-7.0 HG2 ARG 103 - QE TYR 352 far 0 79 0 - 9.3-11.2 Violated in 0 structures by 0.00 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 99 4.3-4.5 2.3/230=69, 3.8/46=56...(9) Violated in 20 structures by 0.26 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 90 90 100 100 3.5-3.7 2.3/8332=68, 3.0/230=59...(16) HD2 PRO 97 + QE TYR 352 OK 87 87 100 100 3.2-3.4 40/2.2=84, 1.8/228=66...(16) HA GLU 54 + QE TYR 52 OK 64 64 100 100 3.8-4.1 2183=75, 3.4/2190=55...(17) HA LEU 62 - QE TYR 52 far 0 55 0 - 7.2-8.0 HA GLU 113 - QE TYR 352 far 0 87 0 - 8.8-9.2 HD3 PRO 98 - QE TYR 352 far 0 55 0 - 8.9-9.0 HA3 GLY 94 - QE TYR 352 far 0 71 0 - 9.5-9.6 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 - 6.2-6.4 HA ILE 100 - QE TYR 352 far 0 88 0 - 6.9-7.1 Violated in 20 structures by 1.74 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 = 0.87: QD PHE 92 + QE TYR 352 OK 87 89 100 98 4.2-4.7 2.2/109=61, 326=51...(12) H LEU 96 - QE TYR 352 far 0 88 0 - 5.3-5.5 HE22 GLN 59 - QE TYR 52 far 0 85 0 - 6.8-8.2 Violated in 20 structures by 0.79 A. Peak 8338 from fc12no.peaks (2.29, 6.83, 132.52 ppm; 4.53 A): 3 out of 6 assignments used, quality = 0.99: HG2 PRO 97 + QD TYR 352 OK 95 95 100 100 4.8-5.1 2.3/40=90, 2.3/241=83...(17) QG GLU 54 + QD TYR 52 OK 72 72 100 100 3.2-3.8 2191=80, 2190/2.2=69...(14) HB VAL 119 + QD TYR 352 OK 54 83 65 100 5.7-7.0 2.1/250=84, ~238=61...(10) HG2 PRO 58 - QD TYR 52 far 0 65 0 - 7.0-7.2 HB2 GLN 64 - QD TYR 52 far 0 95 0 - 7.7-8.1 QG GLU 125 - QD TYR 352 far 0 76 0 - 9.7-14.5 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 4.8-4.9 3.2/4110=66, 3.0/8344=65...(19) HG12 ILE 100 - QD TYR 352 far 0 91 0 - 6.4-6.7 QB ALA 63 - QD TYR 52 far 0 76 0 - 8.8-9.3 HB3 LEU 122 - QD TYR 352 far 0 95 0 - 9.1-10.2 Violated in 20 structures by 0.54 A. Peak 8342 from fc12no.peaks (1.84, 6.83, 132.52 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.56: HB ILE 100 + QD TYR 352 OK 56 58 100 97 5.1-5.3 3.2/3486=58, ~8114=38...(9) HG2 ARG 123 - QD TYR 352 far 13 74 18 - 5.6-7.1 HB2 LEU 122 - QD TYR 352 far 0 93 0 - 7.9-8.9 HG2 GLN 91 - QD TYR 352 far 0 94 0 - 8.7-9.4 Violated in 20 structures by 1.05 A. Peak 8343 from fc12no.peaks (3.79, 6.83, 132.52 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.62: HD2 PRO 97 + QD TYR 352 OK 62 62 100 100 3.0-3.2 1.8/241=80, 3.8/8344=50...(18) HD3 PRO 58 - QD TYR 52 far 0 70 0 - 5.6-5.8 HA LEU 62 - QD TYR 52 far 0 88 0 - 7.1-8.0 HA3 GLY 94 - QD TYR 352 far 0 94 0 - 8.2-8.3 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 2.1-2.3 3.8/40=60, 3.0/8341=57...(11) 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 4 assignments used, quality = 0.97: HZ PHE 92 + QD TYR 352 OK 92 95 100 97 5.1-5.6 115/2.2=69, 171/1665=50...(6) QD PHE 92 + QD TYR 352 OK 56 65 100 86 3.8-4.2 ~109=47, 326/2.2=45...(5) HE22 GLN 59 - QD TYR 52 far 0 74 0 - 8.8-10.0 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 : 0.867 Average number of used assignments : 1.234 Average rank of reference assignment: 1.101 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.60 A Atom Residue Shift Peaks Used Expect H GLY 128 7.940 18 0 3 QA GLY 128 3.838 40 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 0 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 0 0 5 HA3 GLY 339 4.211 0 0 5 HA PRO 340 4.693 0 0 4 QB PRO 340 2.736 0 0 10 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 0 0 14 HA GLU 341 4.466 0 0 12 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 6 HG3 GLU 341 2.194 0 0 6 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 7 QB ALA 342 1.443 0 0 6 H ALA 343 7.858 0 0 6 HA ALA 343 4.047 1 0 6 QB ALA 343 1.609 1 0 11 H ARG 344 8.426 0 0 10 HA ARG 344 2.733 0 0 12 HB2 ARG 344 1.502 0 0 12 HB3 ARG 344 0.295 0 0 12 HG2 ARG 344 0.604 0 0 10 HG3 ARG 344 -0.750 1 0 10 HD2 ARG 344 3.183 2 0 10 HD3 ARG 344 2.608 0 0 10 HE ARG 344 8.632 0 0 7 H LEU 345 8.111 1 0 9 HA LEU 345 3.763 1 0 8 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 1 0 6 QD2 LEU 345 0.728 1 0 6 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 6 QD ARG 346 3.254 0 0 7 H PHE 347 7.650 2 0 9 HA PHE 347 4.429 0 0 13 HB2 PHE 347 3.273 0 0 13 HB3 PHE 347 3.035 4 1 13 QD PHE 347 7.244 10 3 24 H ARG 348 8.370 2 0 8 HA ARG 348 3.834 7 2 9 QB ARG 348 1.783 1 0 6 QG ARG 348 1.618 3 0 10 QD ARG 348 2.841 6 0 5 HE ARG 348 9.927 5 0 5 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 7 HA PHE 350 4.141 2 0 5 HB2 PHE 350 3.259 3 1 13 HB3 PHE 350 2.614 5 1 13 QD PHE 350 7.023 8 2 12 QE PHE 350 7.291 9 3 12 H HIS 351 7.725 3 1 6 HA HIS 351 4.724 0 0 5 HB2 HIS 351 2.961 2 1 5 HB3 HIS 351 2.874 3 1 5 HD2 HIS 351 7.036 0 0 3 HA TYR 352 4.101 8 1 7 H GLU 353 8.449 2 0 7 HA GLU 353 4.233 4 0 6 HB2 GLU 353 1.973 2 0 7 HB3 GLU 353 1.791 1 0 7 QG GLU 353 2.152 6 0 8 H GLU 354 8.438 12 1 5 HA GLU 354 3.831 3 0 8 QB GLU 354 2.017 2 0 7 QG GLU 354 2.264 7 1 8 H ALA 355 8.401 3 0 9 HA ALA 355 4.279 2 0 3 QB ALA 355 1.433 3 0 5 H THR 356 7.716 2 0 10 HA THR 356 4.253 3 0 4 HB THR 356 4.290 2 0 4 QG2 THR 356 1.283 4 0 12 H GLY 357 7.616 5 0 6 HA2 GLY 357 4.208 3 0 6 HA3 GLY 357 4.423 1 0 6 HA PRO 358 4.609 4 0 8 HG2 PRO 358 2.261 5 1 18 HG3 PRO 358 2.195 4 1 18 HD2 PRO 358 4.091 6 1 12 HD3 PRO 358 3.815 8 1 12 H GLN 359 8.491 14 2 15 HA GLN 359 3.955 6 1 11 QB GLN 359 2.109 4 0 5 HG2 GLN 359 2.502 6 2 9 HG3 GLN 359 2.449 5 1 9 H GLU 360 8.578 6 0 9 HA GLU 360 4.223 2 0 7 HB2 GLU 360 2.125 1 0 7 HB3 GLU 360 2.004 0 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 9 HA ALA 361 4.316 5 0 9 QB ALA 361 1.893 15 4 15 HA LEU 362 3.781 12 1 13 HB2 LEU 362 1.753 8 1 8 HB3 LEU 362 1.314 6 1 8 H ALA 363 7.728 6 0 7 HA ALA 363 4.101 0 0 4 QB ALA 363 1.549 2 0 7 H GLN 364 8.129 3 0 10 HA GLN 364 4.120 1 0 11 HB2 GLN 364 2.283 0 0 10 HB3 GLN 364 2.140 3 0 10 HG2 GLN 364 2.726 1 0 10 HG3 GLN 364 2.482 0 0 10 HE21 GLN 364 7.652 0 0 5 HE22 GLN 364 6.870 0 0 5 H LEU 365 8.628 7 0 12 HA LEU 365 3.917 3 0 14 HB2 LEU 365 1.946 7 1 11 HB3 LEU 365 1.349 7 2 11 HG LEU 365 0.976 6 0 7 QD2 LEU 365 0.598 19 8 32 H ARG 366 8.675 8 2 10 HD2 ARG 366 3.089 8 0 5 HD3 ARG 366 3.038 11 0 5 H GLU 367 7.387 6 1 11 HA GLU 367 4.212 5 0 7 QB GLU 367 2.121 4 0 9 HG2 GLU 367 2.374 1 0 10 HG3 GLU 367 2.254 0 0 10 H LEU 368 8.514 9 0 13 HA LEU 368 4.067 0 0 11 HB2 LEU 368 2.162 1 0 14 HB3 LEU 368 1.515 1 0 14 HG LEU 368 2.039 1 0 8 QD1 LEU 368 1.047 7 0 26 QD2 LEU 368 0.967 1 0 26 H CYS 369 8.588 2 0 11 HA CYS 369 3.116 3 2 11 HB2 CYS 369 2.601 5 2 15 HB3 CYS 369 2.508 6 3 15 HA ARG 370 3.616 1 1 13 QB ARG 370 1.978 2 1 10 HG2 ARG 370 1.745 3 1 8 HG3 ARG 370 1.528 3 1 8 HD2 ARG 370 3.228 2 1 9 HD3 ARG 370 3.164 2 1 9 H GLN 371 8.308 3 1 12 HA GLN 371 3.978 0 0 8 QB GLN 371 2.140 0 0 8 HG2 GLN 371 2.706 0 0 9 HG3 GLN 371 2.449 0 0 9 HE21 GLN 371 7.863 0 0 10 HE22 GLN 371 6.725 0 0 10 H TRP 372 7.345 5 0 10 HA TRP 372 4.888 0 0 8 HB2 TRP 372 3.321 0 0 13 HB3 TRP 372 2.763 0 0 13 HD1 TRP 372 7.177 1 0 9 HE3 TRP 372 7.113 6 2 17 HE1 TRP 372 10.324 4 0 8 HZ3 TRP 372 7.099 3 0 11 HZ2 TRP 372 7.364 9 2 10 H LEU 373 7.992 2 0 12 HA LEU 373 3.235 5 1 9 HB2 LEU 373 1.257 7 1 17 HB3 LEU 373 0.972 22 5 17 HG LEU 373 0.790 6 1 15 QD1 LEU 373 0.281 17 10 34 QD2 LEU 373 -0.640 20 8 34 H ARG 374 8.350 4 1 12 HA ARG 374 4.132 1 0 11 HB2 ARG 374 1.921 2 0 13 HB3 ARG 374 1.798 0 0 13 QG ARG 374 1.586 5 0 11 QD ARG 374 3.195 1 0 6 HA PRO 375 4.349 7 1 9 QB PRO 375 2.088 5 2 12 QG PRO 375 1.986 8 0 10 HD2 PRO 375 3.999 4 2 12 HD3 PRO 375 3.178 5 2 12 H GLU 376 9.829 6 2 13 HA GLU 376 4.193 2 0 3 QB GLU 376 1.990 1 0 6 HG2 GLU 376 2.387 0 0 9 HG3 GLU 376 2.284 0 0 9 H VAL 377 7.781 2 0 10 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 3 QG1 VAL 377 0.901 3 0 17 QG2 VAL 377 0.884 3 0 17 H ARG 378 8.027 3 0 10 HA ARG 378 4.631 2 0 10 HB2 ARG 378 1.703 5 0 18 HB3 ARG 378 1.528 4 0 18 HG2 ARG 378 1.769 1 0 13 HG3 ARG 378 1.479 1 0 13 HD2 ARG 378 3.063 2 0 11 HD3 ARG 378 2.772 2 0 11 H SER 379 8.542 3 0 10 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 1 0 10 HB3 SER 379 3.996 0 0 10 H LYS 380 9.093 9 2 13 HB2 LYS 380 1.873 9 1 9 HG2 LYS 380 1.622 4 2 8 HG3 LYS 380 1.168 5 1 8 H GLU 381 8.707 7 0 12 HA GLU 381 3.833 4 0 8 HB2 GLU 381 2.013 7 0 5 HB3 GLU 381 1.939 8 0 5 HG2 GLU 381 2.417 1 0 9 HG3 GLU 381 2.220 0 0 9 H GLN 382 7.849 5 0 10 HA GLN 382 3.952 5 0 8 QB GLN 382 1.998 0 0 17 QG GLN 382 2.445 0 0 12 H MET 383 8.241 11 1 12 HA MET 383 3.662 11 1 16 HG3 MET 383 2.149 10 2 17 QE MET 383 1.774 23 4 15 H LEU 384 8.048 7 2 10 HG LEU 384 1.819 5 1 9 H GLU 385 7.872 11 0 9 HA GLU 385 4.073 2 0 9 QB GLU 385 2.122 2 0 8 HG2 GLU 385 2.390 2 0 5 HG3 GLU 385 2.259 2 0 5 H LEU 386 7.190 12 2 11 HA LEU 386 4.190 6 0 7 HB2 LEU 386 1.765 7 0 12 HB3 LEU 386 1.338 8 0 12 HG LEU 386 1.806 3 0 8 QD1 LEU 386 0.667 12 0 25 QD2 LEU 386 0.888 8 0 25 H LEU 387 7.569 12 3 14 HB3 LEU 387 1.690 5 3 13 HB VAL 388 2.323 5 2 8 QG1 VAL 388 0.905 23 9 33 H LEU 389 8.509 10 1 13 HA LEU 389 3.935 4 2 21 HB2 LEU 389 2.266 3 0 14 HB3 LEU 389 1.333 1 0 14 HG LEU 389 1.732 2 0 10 QD1 LEU 389 0.814 11 0 26 QD2 LEU 389 0.736 12 0 26 H GLU 390 7.747 8 0 9 HA GLU 390 4.037 2 0 8 QB GLU 390 2.471 6 1 4 QG GLU 390 2.139 2 0 3 HA GLN 391 3.969 3 1 5 QB GLN 391 1.685 5 3 12 HG2 GLN 391 1.838 6 2 12 HG3 GLN 391 1.279 6 3 12 HE21 GLN 391 6.673 5 1 11 HE22 GLN 391 6.443 1 1 11 HB2 PHE 392 3.102 4 3 17 HB3 PHE 392 3.051 9 3 17 H LEU 393 8.134 5 2 15 HA LEU 393 3.752 3 0 10 HB2 LEU 393 1.930 2 0 14 HB3 LEU 393 1.369 0 0 14 HG LEU 393 1.996 2 0 12 QD1 LEU 393 0.933 10 0 19 QD2 LEU 393 0.796 11 0 19 H GLY 394 7.775 4 0 7 HA2 GLY 394 3.757 0 0 5 HA3 GLY 394 3.788 0 0 5 H ALA 395 7.614 4 1 7 HA ALA 395 4.497 1 0 4 H LEU 396 6.934 5 0 12 HA LEU 396 4.066 6 2 10 HB2 LEU 396 1.544 1 0 20 HB3 LEU 396 0.918 7 2 20 HG LEU 396 1.874 4 0 8 QD1 LEU 396 0.540 14 4 31 HA PRO 397 4.765 2 0 4 HB2 PRO 397 2.582 2 0 11 HB3 PRO 397 2.034 1 0 11 HG2 PRO 397 2.284 3 1 11 HG3 PRO 397 2.099 2 1 11 HD2 PRO 397 3.818 3 2 15 HD3 PRO 397 3.236 7 4 15 HA PRO 398 4.161 0 0 5 HB2 PRO 398 2.399 0 0 7 HB3 PRO 398 1.988 0 0 7 HG2 PRO 398 2.187 0 0 6 HG3 PRO 398 2.101 1 0 6 HD2 PRO 398 3.897 0 0 9 HD3 PRO 398 3.835 2 0 9 H GLU 399 9.547 1 0 15 HA GLU 399 4.151 0 0 5 QB GLU 399 2.045 0 0 4 QG GLU 399 2.338 1 0 12 H ILE 400 7.361 1 0 14 HA ILE 400 4.010 0 0 12 HB ILE 400 1.815 2 0 13 QG2 ILE 400 0.898 5 0 24 HG12 ILE 400 1.577 2 0 11 HG13 ILE 400 1.165 2 0 11 QD1 ILE 400 0.878 10 3 16 H GLN 401 8.498 1 0 12 HA GLN 401 3.561 2 0 13 HB2 GLN 401 2.056 0 0 13 HB3 GLN 401 1.950 0 0 13 HG2 GLN 401 2.374 0 0 17 HG3 GLN 401 2.052 0 0 17 HE21 GLN 401 7.621 1 0 12 HE22 GLN 401 6.714 0 0 12 H ALA 402 8.082 0 0 7 HA ALA 402 4.132 0 0 4 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 8 HG3 ARG 403 1.744 0 0 8 QD ARG 403 3.244 0 0 9 H VAL 404 7.966 0 0 13 HA VAL 404 3.797 0 0 11 HB VAL 404 1.965 2 0 8 QQG VAL 404 0.870 5 0 31 H GLN 405 8.577 0 0 8 HA GLN 405 3.973 0 0 7 QB GLN 405 2.094 0 0 9 QG GLN 405 2.400 0 0 4 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 8 HA GLN 407 4.327 0 0 6 QB GLN 407 2.299 0 0 12 QG GLN 407 2.438 0 0 9 HE21 GLN 407 7.486 0 0 11 HE22 GLN 407 6.899 0 0 11 H ARG 408 8.017 0 0 9 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 6 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 0 0 4 HB2 PRO 409 1.990 0 0 15 HB3 PRO 409 1.886 1 0 15 HG2 PRO 409 2.105 0 0 16 HG3 PRO 409 1.749 0 0 16 HD2 PRO 409 3.661 0 0 12 HD3 PRO 409 3.599 0 0 12 H GLY 410 8.920 0 0 10 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 1 0 11 HB3 SER 411 3.993 0 0 11 HA PRO 412 3.979 9 2 11 HB2 PRO 412 2.097 8 4 20 HB3 PRO 412 1.908 6 4 20 HG2 PRO 412 2.536 9 4 18 HG3 PRO 412 1.822 7 3 18 HD2 PRO 412 4.133 4 0 16 HD3 PRO 412 3.806 2 0 16 H GLU 413 8.930 10 3 17 HA GLU 413 3.798 15 3 11 HB2 GLU 413 2.016 6 0 10 HB3 GLU 413 1.918 4 0 10 HG3 GLU 413 2.224 5 2 9 H GLU 414 7.829 5 0 11 HA GLU 414 4.087 4 0 7 QB GLU 414 2.113 2 0 11 HG2 GLU 414 2.390 0 0 8 HG3 GLU 414 2.270 0 0 8 H ALA 415 7.947 9 1 10 HA ALA 415 3.936 10 0 12 QB ALA 415 1.405 10 1 23 HA ALA 417 4.241 1 0 7 QB ALA 417 1.522 5 0 8 H LEU 418 7.833 3 0 11 HA LEU 418 4.192 0 0 8 HB2 LEU 418 2.120 0 0 10 HB3 LEU 418 1.466 0 0 10 HG LEU 418 1.934 0 0 11 QD1 LEU 418 0.930 5 0 30 QD2 LEU 418 0.913 5 0 30 H VAL 419 7.903 6 1 14 HA VAL 419 3.487 2 0 12 HB VAL 419 2.270 1 0 8 QG1 VAL 419 1.094 6 3 24 QG2 VAL 419 0.982 10 5 24 H ASP 420 8.391 3 2 11 HA ASP 420 4.562 1 0 10 HB2 ASP 420 2.804 2 1 11 HB3 ASP 420 2.719 2 1 11 H GLY 421 7.966 3 0 7 QA GLY 421 3.976 2 0 2 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 0 0 11 HB3 LEU 422 1.569 0 0 11 HG LEU 422 1.934 1 0 7 QD1 LEU 422 0.867 1 0 24 QD2 LEU 422 0.866 1 0 24 H ARG 423 7.804 1 0 9 HA ARG 423 4.326 0 0 6 QB ARG 423 1.973 1 0 7 HG2 ARG 423 1.822 2 0 8 HG3 ARG 423 1.753 1 0 8 H ARG 424 8.002 0 0 8 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 1 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 0 0 5 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 1 0 5 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 4 HB3 GLU 425 1.935 0 0 4 QG GLU 425 2.304 0 0 5 HA PRO 426 4.437 1 0 4 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 1 0 6 QG PRO 426 2.067 0 0 5 HD2 PRO 426 3.822 1 0 6 HD3 PRO 426 3.732 0 0 6 H GLY 427 8.491 1 0 5 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 1 Peaks: selected : 5230 in n15no.peaks : 1293 in c13no.peaks : 3492 in c13ar.peaks : 261 in fc12no.peaks : 184 assigned : 4838 unassigned : 392 in n15no.peaks : 94 in c13no.peaks : 203 in c13ar.peaks : 37 in fc12no.peaks : 58 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4338 with unique assignment : 3115 with short-range assignment |i-j|<=1: 2879 with medium-range assignment 1<|i-j|<5 : 726 with long-range assignment |i-j|>=5: 733 Comparison with reference assignment: Cross peaks with reference assignment : 3119 with identical reference assignment : 2253 with compatible reference assignment : 3087 with incompatible reference assignment : 19 with additional reference assignment : 13 with additional assignment : 1232