Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.46 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.7-4.3 1789=99, 2.1/1928=90, 2.1/1936=79, 3.1/752=77...(19) QD2 LEU 73 - H LEU 373 far 7 100 8 - 4.3-5.5 Violated in 0 structures by 0.00 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.3-3.6 3.6=100 HA GLU 81 - H GLU 367 far 0 76 0 - 6.6-9.5 HA LEU 62 - H GLU 67 far 0 60 0 - 6.6-8.1 HD3 PRO 112 - H GLU 367 far 0 100 0 - 7.4-9.1 HA GLU 113 - H GLU 367 far 0 96 0 - 8.3-9.3 HA ARG 48 - H GLU 67 far 0 73 0 - 8.6-10.6 HA LYS 80 - H GLU 367 far 0 83 0 - 8.8-10.7 HA ARG 66 - H GLU 367 far 0 97 0 - 9.6-10.7 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.8 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.4-2.6 123=91, 716/2.9=60, 160/129=32, 579/4.6=28...(14) 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 2.5-2.7 124=91, 4.6/710=40, 130/128=31, 125/127=31...(18) Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.4-2.6 121=91, 1654/722=56, 129/128=30, 4.6/579=24...(13) H ALA 42 - H ARG 44 far 0 97 0 - 3.9-4.5 HE21 GLN 71 - H ARG 44 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.5-2.7 122=78, 715/4.6=37, 160/130=31, 709/4.8=26...(18) 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 2.8-3.1 126=98, 665/685=52, 667/687=42, 669/1950=31...(16) Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.8-3.1 125=86, 685/665=48, 687/667=38, 1950/669=28...(16) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 4.5-4.9 3.6/1576=75, 4.6/126=68, 3.0/663=67, 3.6/1653=39...(18) Violated in 2 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 90 3.0-3.3 129/123=42, 3.6/579=39, 130/124=37, 52/647=28...(7) HA ALA 95 - H GLU 54 far 0 53 0 - 8.7-9.1 HA LEU 87 - H ARG 44 far 0 78 0 - 9.7-10.7 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 = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.7-4.4 160/121=69, 5.0/698=57, 5.3/740=43, 5.1/695=43...(8) Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.99 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.92: HA GLU 41 + H LEU 45 OK 92 100 100 92 4.1-4.7 160/124=76, 5.4/680=36, 650/7.8=23, 129/8.0=21 Violated in 0 structures by 0.00 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 3.5-4.1 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(13) 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 99 100 100 2.5-2.9 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(12) Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 80 0 - 4.1-4.6 HA LEU 96 - H GLU 54 far 0 95 0 - 7.2-8.1 HA LEU 68 - H ARG 44 far 0 72 0 - 7.4-8.5 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.6-8.7 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 = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 99 2.2-2.6 138=96, 762/3.3=48, 4.3/747=36, 5.3/744=26...(9) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.5-2.9 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) HE21 GLN 64 - H ARG 48 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.5-3.7 4.3=100 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 = 0.96: H ARG 48 + H CYS 49 OK 96 100 100 96 2.2-2.6 135=77, 3.3/762=44, 747/4.3=31, 744/5.3=22...(9) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.4-2.6 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(12) HE22 GLN 64 - H CYS 49 far 0 78 0 - 6.3-11.6 QD PHE 92 - H CYS 49 far 0 71 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.5 4.5=100 H ALA 63 - H PHE 50 far 0 100 0 - 6.6-8.5 H GLU 90 - H PHE 50 far 0 76 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.4-2.6 139=98, 761/4.4=32, 760/773=31, 3.6/770=29...(12) 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 4 assignments used, quality = 1.00: HD2 HIS 51 + H HIS 51 OK 98 100 100 98 1.8-2.1 320=71, 4.0/782=49, 69/796=49, 4.0/2055=45...(10) QD PHE 50 + H HIS 51 OK 96 97 100 99 3.0-3.6 81/796=71, 4.5=67, 2.5/781=57, 4.5/143=35...(7) QE PHE 92 - H HIS 351 far 0 92 0 - 7.6-8.5 QE PHE 92 - H HIS 51 far 0 92 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.49 A increased from 4.23 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.5 4.5=96, 3.0/796=90, 772/781=62, 775/4.6=59...(11) HE22 GLN 64 - H HIS 51 far 0 78 0 - 5.5-9.0 QD PHE 92 - H HIS 51 far 0 71 0 - 7.9-8.3 QD PHE 92 - H HIS 351 far 0 71 0 - 8.9-9.5 HZ PHE 92 - H HIS 351 far 0 100 0 - 9.1-10.3 Violated in 3 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 + H ARG 48 far 0 99 0 - 9.1-10.3 Violated in 20 structures by 4.98 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.3-4.4 4.6=100 H ALA 63 - H TYR 52 far 0 100 0 - 7.5-8.4 H THR 56 - H TYR 52 far 0 95 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 4.1-4.1 2.1/791=90, 62=80, 41/2.9=76, 246/1727=50...(10) QD TYR 52 - H TYR 352 far 0 92 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.9-2.2 61=98, 41/2073=83, 2088/2093=55, 2.2/59=53...(11) QD TYR 52 - H GLU 353 far 0 99 0 - 9.2-10.1 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 2.2-2.4 3.6=70, 3.0/790=39, 1718/1727=28, 5.2/791=21...(6) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.95: HD2 HIS 51 + H TYR 52 OK 95 100 95 100 4.5-4.8 2070/2.9=68, 4.0/790=67, 4.6/151=66, 320/4.6=52...(9) QE PHE 92 - H TYR 52 far 0 97 0 - 5.1-5.5 QE PHE 92 - H TYR 352 far 0 97 0 - 6.1-6.9 QD PHE 50 - H TYR 52 far 0 92 0 - 6.2-6.5 Violated in 1 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.1-2.3 154=96, 1707/2.9=65, 813/3.6=37, 4.0/812=28...(11) H HIS 51 - H ALA 55 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.1-2.3 153=100, 2.9/1707=66, 3.6/813=38, 812/4.0=29...(11) H ASP 120 - H THR 356 far 0 97 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 2 out of 3 assignments used, quality = 0.97: HB THR 56 + H THR 56 OK 91 97 100 94 2.2-2.5 2.1/818=44, 2119=44, 819/4.6=25, ~704=21...(11) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA ALA 55 - H THR 56 far 0 100 0 - 3.4-3.5 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.9-2.9 2.9=100 HA GLU 53 - H ALA 55 far 0 60 0 - 4.0-4.6 HB THR 56 - H ALA 55 far 0 63 0 - 4.1-4.4 HA THR 56 - H ALA 55 far 0 98 0 - 4.8-4.9 HA ALA 117 - H ALA 355 far 0 81 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + H GLY 57 OK 97 98 100 99 2.3-2.9 4.0/822=61, 1775/827=56, 2130/2.9=53, 5.6/821=42...(9) H GLU 54 + H GLY 57 OK 96 100 100 97 4.3-4.5 3.0/821=73, 4.6/822=54, 5.8/826=38, 4.8/823=31...(6) 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 = 0.69: HA GLU 41 + H ARG 44 OK 69 79 100 87 3.0-3.3 3.6/579=40, 129/121=38, 130/124=33, 52/54=25...(7) HA ALA 95 - H GLU 54 far 0 76 0 - 8.7-9.1 HA LEU 87 - H ARG 44 far 0 60 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.50 A increased from 4.76 A): 1 out of 4 assignments used, quality = 0.82: H LEU 62 + H GLN 59 OK 82 97 85 100 4.6-5.7 877/2.9=93, 173/162=80, 2214/3.2=70, 875/3.5=64...(13) H LEU 93 - H GLN 359 far 0 100 0 - 7.8-8.4 H GLN 64 - H GLN 59 far 0 100 0 - 8.5-9.1 H LEU 62 - H GLN 359 far 0 97 0 - 8.9-9.7 Violated in 5 structures by 0.03 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.96: H ALA 61 + H GLN 59 OK 96 98 100 98 4.0-4.3 172/4.7=59, 872/3.5=58, 173/161=43, 6.5/837=33...(12) H GLY 94 - H GLN 359 far 0 76 0 - 8.3-8.8 H ALA 61 - H GLN 359 far 0 98 0 - 9.7-10.4 H ARG 123 - H GLN 359 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.5-3.0 3.9/837=76, 1658/4135=64, 3.5/835=63, 3.5/2219=56...(14) H GLY 57 - H GLN 59 far 0 97 0 - 6.2-6.6 H ALA 95 - H GLN 359 far 0 95 0 - 6.8-7.4 HE21 GLN 101 - H GLN 359 far 0 99 0 - 7.6-9.7 H ALA 95 - H GLN 59 far 0 95 0 - 8.5-9.0 HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.5-10.7 H LEU 122 - H GLN 359 far 0 87 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.99: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.3-1.5 1.7/163=82, 3.9/837=78, 1656/4135=74, 4254/3.9=67...(15) QD PHE 92 + H GLN 359 OK 66 99 68 99 4.5-4.9 2.2/133=74, ~111=54, 147/4218=48, 152/3.2=29...(12) H LEU 96 - H GLN 359 far 0 97 0 - 7.4-7.7 H LEU 96 - H GLN 59 far 0 97 0 - 8.1-8.5 QD PHE 92 - H GLN 59 far 0 99 0 - 8.2-8.7 HE22 GLN 59 - H GLN 359 far 0 97 0 - 10.0-10.7 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 3 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.5-3.0 163=78, 837/3.9=68, 2219/3.5=57, 835/3.5=55...(13) H ALA 116 + HE21 GLN 359 OK 94 97 98 100 3.7-4.3 2.9/850=65, 965/1.7=64, 3.0/844=62, ~1656=49...(15) H GLN 101 - HE21 GLN 359 far 0 100 0 - 6.3-6.9 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 6 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 359 far 0 99 0 - 6.1-7.0 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 6.7-8.8 H GLY 57 - HE22 GLN 59 far 0 100 0 - 7.2-7.6 H LEU 122 - HE22 GLN 359 far 0 71 0 - 9.0-9.7 H ALA 95 - HE22 GLN 59 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.3-1.5 163/1.7=74, 837/3.9=72, 2219/3.5=60, 840/1656=59...(16) H ALA 116 + HE22 GLN 359 OK 97 97 100 100 2.9-3.6 965=79, 2.9/1656=79, 3.0/3892=73, 982/1687=70...(17) H GLN 101 - HE22 GLN 359 far 0 100 0 - 6.5-8.4 H GLN 59 - HE22 GLN 359 far 0 100 0 - 10.0-10.7 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 5 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 - 4.1-4.7 H LEU 96 - HE21 GLN 359 far 0 100 0 - 5.6-6.1 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 8.9-10.3 H LEU 96 - HE21 GLN 59 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.6-3.6 3.5=100 HA PRO 58 - H GLN 359 far 0 100 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.92: HA3 GLY 57 + H GLN 59 OK 92 92 100 100 4.6-5.0 1.8/831=94, 3.7/832=76, 3.7/834=75, 5.6/836=54...(7) Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.93 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 4.1-4.9 175=93, 177/174=85, 877/3.6=75, 882/1671=68...(16) H GLN 64 - H GLU 60 far 0 78 0 - 6.5-7.1 H LEU 93 - H GLU 360 far 0 65 0 - 9.0-9.9 Violated in 1 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.6-2.9 174=87, 2.9/1671=32, 4.1/862=32, 4.1/2250=30...(13) H GLY 94 - H GLU 60 far 0 78 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 1.9-2.2 177=100, 882/2.9=55, 179/178=45, 175/172=26...(20) H GLN 64 - H ALA 61 far 0 100 0 - 5.3-5.8 H LEU 62 - H ALA 361 far 0 100 0 - 8.7-9.9 H LEU 93 - H ALA 361 far 0 98 0 - 9.0-9.9 H LEU 93 - H ALA 61 far 0 98 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.6-2.9 172=99, 1671/2.9=35, 862/4.1=35, 2250/4.1=34...(13) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.89 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.96: H GLU 60 + H LEU 62 OK 96 98 98 100 4.1-4.9 171=91, 172/177=88, 3.6/877=79, 1671/882=75...(16) Violated in 1 structures by 0.01 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: H ALA 63 + H LEU 62 OK 100 100 100 100 2.0-2.8 179=100, 178/177=39, 899/883=34, 901/885=26...(18) H HIS 51 - H LEU 62 far 0 99 0 - 5.9-6.5 H ALA 117 - H LEU 362 far 0 60 0 - 8.3-9.3 H ALA 63 - H LEU 362 far 0 100 0 - 8.4-10.0 H THR 56 - H LEU 62 far 0 92 0 - 9.7-11.0 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 4 assignments used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 1.9-2.2 173=84, 2.9/882=50, 178/179=39, 172/175=22...(18) H GLY 94 - H LEU 62 far 0 92 0 - 6.6-7.7 H ALA 61 - H LEU 362 far 0 100 0 - 8.7-9.9 H GLY 94 - H LEU 362 far 0 92 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.72 A increased from 3.31 A): 1 out of 3 assignments used, quality = 0.83: H ALA 61 + H ALA 63 OK 83 99 90 93 3.0-3.9 177/179=69, 3.6/389=44, 6.7/899=17, 6.7/901=16...(9) H GLY 94 - H ALA 63 far 0 78 0 - 8.2-8.9 H GLY 94 - H ALA 363 far 0 78 0 - 8.8-10.8 Violated in 5 structures by 0.05 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.94: H LEU 62 + H ALA 63 OK 94 100 98 97 2.0-2.8 176=72, 177/178=30, 883/899=26, 885/901=20...(17) H GLN 64 - H ALA 63 poor 20 99 20 - 2.3-3.7 H LEU 93 - H ALA 363 far 0 97 0 - 7.2-9.3 H LEU 62 - H ALA 363 far 0 100 0 - 8.4-10.0 H LEU 93 - H ALA 63 far 0 97 0 - 9.7-10.4 Violated in 1 structures by 0.01 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.59 A increased from 3.19 A): 1 out of 4 assignments used, quality = 0.89: H ALA 63 + H GLN 64 OK 89 99 93 98 2.3-3.7 900/911=67, 4.6=47, 202/201=36, 895/907=28...(16) H HIS 51 - H GLN 64 far 0 97 0 - 6.7-7.8 H ALA 117 - H GLN 364 far 0 73 0 - 9.0-9.7 H GLU 90 - H GLN 364 far 0 97 0 - 9.7-11.2 Violated in 3 structures by 0.02 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.5-3.2 201=75, 1698/1697=36, 931/909=35, 4.3/910=31...(18) H ARG 66 - H GLN 64 far 0 65 0 - 4.1-5.2 Violated in 1 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 64 far 0 68 0 - 5.4-9.3 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H PHE 47 - HE22 GLN 64 far 0 99 0 - 8.1-12.5 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 3 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 0 97 0 - 7.1-10.1 HA THR 56 + HE22 GLN 64 far 0 65 0 - 7.4-9.3 HB2 SER 111 + HE22 GLN 364 far 0 60 0 - 7.4-13.1 Violated in 20 structures by 3.35 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 + HE21 GLN 64 far 0 63 0 - 5.1-7.0 HB THR 56 + HE21 GLN 64 far 0 100 0 - 6.7-8.8 HB2 SER 111 + HE21 GLN 364 far 0 81 0 - 8.2-11.4 Violated in 20 structures by 1.71 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 92 + H LEU 362 OK 95 96 100 99 2.7-3.6 2.2/132=75, 106=46, 150/886=46, 1852/3.0=39...(15) QD PHE 92 - H LEU 62 far 0 96 0 - 5.4-6.1 HE22 GLN 59 - H LEU 62 far 0 90 0 - 5.7-6.6 H LEU 96 - H LEU 62 far 0 100 0 - 6.9-7.4 HE22 GLN 59 - H LEU 362 far 0 90 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + H LEU 362 OK 99 99 100 100 2.2-3.0 132=97, 1666/1670=77, 2.2/186=76, 111/2215=64...(16) QE PHE 92 - H LEU 62 far 0 99 0 - 5.6-6.3 HD2 HIS 51 - H LEU 62 far 0 83 0 - 7.3-7.9 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 3 assignments used, quality = 0.97: H GLN 64 + HE21 GLN 64 OK 97 100 98 100 2.7-4.4 2339/912=77, 908/3.5=74, 909/4.6=61, 1697/917=61...(12) H LEU 62 - HE21 GLN 64 far 0 97 0 - 6.5-8.2 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.5-10.6 H GLU 85 - HE22 GLN 371 far 0 100 0 - 8.6-11.7 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.0-13.1 H GLN 82 - HE22 GLN 371 far 0 81 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 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 - 6.2-8.8 HD2 PRO 75 + HE21 GLN 371 far 0 87 0 - 9.3-11.6 Violated in 20 structures by 3.04 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.63 A increased from 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 3.0-3.6 225=99, 3.9/275=50, 5.1/271=31, 5.1/272=29...(8) HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.1-8.0 QE PHE 47 - H GLN 71 far 0 87 0 - 6.2-7.5 Violated in 1 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.4-3.0 198=84, 984/2551=35, 986/2544=33, 96/97=24...(14) H LEU 65 - H ARG 70 far 0 63 0 - 7.0-7.9 H CYS 69 - H ARG 370 far 0 96 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.55 A increased from 4.29 A): 2 out of 7 assignments used, quality = 0.78: HH2 TRP 72 + H ARG 70 OK 68 90 95 79 4.0-4.7 4.3/136=49, 200/2551=47, 2549/2544=17, 205/990=6 H GLU 67 + H ARG 70 OK 32 99 35 92 4.3-5.2 3.0/196=58, 199/194=40, 2602/6.1=30, 217/7.9=19...(11) QE PHE 47 - H ARG 70 far 0 95 0 - 4.7-5.5 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 5.1-6.1 HH2 TRP 72 - H ARG 370 far 0 90 0 - 6.5-8.4 HZ2 TRP 72 - H ARG 370 far 0 89 0 - 8.8-10.7 QE PHE 47 - H ARG 370 far 0 95 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.91 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.88: HA GLU 67 + H ARG 70 OK 88 97 93 97 3.7-5.2 220/222=56, 3008/4249=44, 2596/2603=40, 2591/6.1=37...(9) HA LEU 86 - H ARG 70 far 0 96 0 - 8.6-10.0 HA LEU 86 - H ARG 370 far 0 96 0 - 9.5-11.6 HA GLU 76 - H ARG 370 far 0 98 0 - 9.8-12.1 Violated in 2 structures by 0.03 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.5-2.7 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 99 2.4-3.0 194=90, 2551/984=37, 4.7/986=35, 97/96=23...(13) H LEU 73 - H CYS 69 far 0 89 0 - 7.8-8.4 H ARG 70 - H CYS 369 far 0 95 0 - 9.8-11.8 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 5 assignments used, quality = 0.88: H GLU 67 + H CYS 69 OK 78 99 85 92 3.1-4.8 963/959=54, 3.6/4158=32, 2527/5.6=21, 2479/6.6=20...(13) QE PHE 47 + H CYS 69 OK 46 95 50 98 2.8-4.4 2.2/96=62, 91=59, 312/984=45, 311/986=45...(9) HH2 TRP 72 - H CYS 69 far 0 90 0 - 4.8-5.9 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 5.2-6.6 HH2 TRP 72 - H CYS 369 far 0 90 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.6-3.7 96=87, 2.2/91=66, 301/4.1=51, 2511/4.7=44...(11) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.5-3.2 181=83, 909/931=45, 1697/934=38, 910/2348=33...(18) H LEU 62 - H LEU 65 far 0 93 0 - 4.9-5.6 H LEU 93 - H LEU 65 far 0 100 0 - 9.1-10.2 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 = 0.89: H ALA 63 + H LEU 65 OK 89 93 95 100 3.1-4.5 180/201=72, 2.9/934=67, 3.6/203=62, 2406/937=39...(15) H HIS 51 - H LEU 65 far 0 89 0 - 6.9-8.0 Violated in 4 structures by 0.02 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 1 out of 7 assignments used, quality = 0.87: HA LEU 62 + H LEU 65 OK 87 92 95 100 3.3-4.3 2293=76, 2368/936=54, 2356/930=51, 3.6/202=49...(14) HA ARG 66 - H LEU 65 far 0 100 0 - 5.1-5.5 HA GLU 113 - H LEU 365 far 0 100 0 - 6.6-7.5 HD3 PRO 112 - H LEU 365 far 0 97 0 - 7.8-8.8 HA LEU 62 - H LEU 365 far 0 92 0 - 9.5-11.0 HA ARG 66 - H LEU 365 far 0 100 0 - 9.7-11.5 HA3 GLY 94 - H LEU 65 far 0 99 0 - 9.7-10.7 Violated in 3 structures by 0.01 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.3-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 55 97 58 99 3.7-4.4 2.1/934=61, 3.6/201=60, 3.0/202=50, 4.8/203=36...(16) HA PHE 50 - H LEU 65 far 0 60 0 - 5.6-6.7 HD2 PRO 112 - H LEU 365 far 0 81 0 - 7.2-8.3 HA TYR 52 - H LEU 65 far 0 97 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 365 far 0 97 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + H LEU 65 far 0 90 0 - 5.0-6.7 HB2 SER 111 + H LEU 365 far 0 98 0 - 9.0-10.8 Violated in 20 structures by 1.18 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.85 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.92: H GLN 64 + H ARG 66 OK 92 100 93 100 4.1-5.2 3.6/2319=68, 181/4.6=66, 7.1/943=30, 2389/4.2=29...(15) H LEU 62 - H ARG 66 far 0 93 0 - 6.1-7.3 H LEU 62 - H ARG 366 far 0 93 0 - 9.7-12.1 H LEU 93 - H ARG 366 far 0 100 0 - 9.7-10.8 Violated in 4 structures by 0.05 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.1-3.0 210=96, 952/941=46, 953/942=34, 954/4.2=19...(16) QE PHE 47 - H ARG 66 far 0 83 0 - 3.8-5.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 6.3-8.2 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 7.2-9.4 HH2 TRP 72 - H ARG 366 far 0 98 0 - 7.5-9.3 QE PHE 47 - H ARG 366 far 0 83 0 - 8.3-9.7 HZ2 TRP 72 - H ARG 366 far 0 73 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.1-3.0 209=99, 941/952=47, 942/953=34, 4.2/954=20...(16) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 62 - H ARG 66 far 0 92 0 - 4.3-5.6 HD3 PRO 112 - H ARG 366 far 0 97 0 - 6.7-7.8 HA ARG 66 - H ARG 366 far 0 100 0 - 7.0-9.4 HA GLU 113 - H ARG 366 far 0 100 0 - 7.8-8.8 HA LEU 62 - H ARG 366 far 0 92 0 - 8.3-10.4 HD3 PRO 112 - H ARG 66 far 0 97 0 - 9.9-11.7 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 5 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.3-3.6 3.6=100 HA LEU 89 - H ARG 366 far 0 100 0 - 5.6-7.3 HA GLN 59 - H ARG 66 far 0 73 0 - 8.1-9.1 HA LEU 89 - H ARG 66 far 0 100 0 - 9.7-12.1 HA LEU 65 - H ARG 366 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.18 A increased from 3.72 A): 2 out of 4 assignments used, quality = 0.97: HA ALA 63 + H ARG 66 OK 94 100 95 99 3.4-4.3 2319=94, 3.6/208=45, 2418/942=22, 2422/940=19...(9) HA GLN 64 + H ARG 66 OK 51 90 58 99 3.4-5.3 214/209=62, 3.0/208=50, 5.4/2319=33, 6.2/943=27...(16) HD2 PRO 112 - H ARG 366 far 0 60 0 - 6.3-7.5 HA ALA 63 - H ARG 366 far 0 100 0 - 9.7-11.6 Violated in 1 structures by 0.01 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.77: HA GLN 64 + H GLU 67 OK 77 99 90 87 2.8-4.0 2454/950=36, 2453/2468=26, 2466/951=24, 6.2/954=16...(13) HA ALA 63 - H GLU 67 far 0 97 0 - 4.5-6.0 HD2 PRO 112 - H GLU 367 far 0 81 0 - 6.6-8.2 HA PHE 50 - H GLU 67 far 0 60 0 - 9.0-10.4 Violated in 5 structures by 0.04 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 3.0=100 HA LEU 86 - H GLU 367 far 0 100 0 - 7.3-10.6 HA GLU 60 - H GLU 67 far 0 63 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.84: H LEU 68 + H GLU 67 OK 84 85 100 98 1.7-2.8 963=80, 4.0/951=45, 2477/950=28, 959/199=22...(14) H LEU 89 - H GLU 367 far 0 73 0 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.8-2.9 2.9=100 HD2 PRO 75 - H GLN 371 far 0 99 0 - 6.2-8.3 HD2 PRO 75 - H GLN 71 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.95 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.78: HA GLU 67 + H GLN 71 OK 78 89 90 98 3.5-5.4 2481=79, 196/222=57, 5.4/2516=42, 2591/273=39...(7) HA GLU 76 - H GLN 371 far 0 100 0 - 7.7-9.8 HA LEU 86 - H GLN 71 far 0 100 0 - 9.8-12.6 Violated in 4 structures by 0.04 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.4-3.6 3.6=100 HA ARG 70 - H GLN 371 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.91: H ARG 70 + H GLN 71 OK 91 95 100 96 2.9-3.5 3.3/276=51, 4.6=44, 2603/5.0=21, 5.9/275=20...(17) H LEU 73 - H GLN 71 far 0 89 0 - 4.9-5.5 H ARG 70 - H GLN 371 far 0 95 0 - 9.6-11.5 H LEU 73 - H GLN 371 far 0 89 0 - 9.8-11.2 Violated in 1 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 2.5-2.6 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(16) H ARG 103 - H GLU 99 far 0 98 0 - 6.0-6.7 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 = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.5-2.6 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(16) H GLU 99 - H ARG 103 far 0 99 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.57 A increased from 3.36 A): 1 out of 2 assignments used, quality = 0.96: H GLN 71 + H TRP 72 OK 96 99 98 99 3.0-3.6 193=94, 275/3.9=48, 271/5.1=29, 272/5.1=28...(8) H TYR 52 - H ILE 100 far 0 73 0 - 8.7-9.1 Violated in 1 structures by 0.01 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 10 assignments used, quality = 0.98: H VAL 104 + H ARG 103 OK 86 88 100 98 2.4-2.7 486=70, 3.6/239=36, 3569/3568=28, 4.7/3566=21...(17) H LEU 73 + H TRP 72 OK 86 93 100 92 1.5-2.5 315=66, 4.6/229=23, 289/291=19, 4.0/234=17...(10) H ARG 70 - H TRP 72 far 0 90 0 - 4.6-5.3 H ARG 124 - H ILE 100 far 0 60 0 - 5.6-10.1 H VAL 104 - H ILE 100 far 0 83 0 - 5.8-6.2 H ARG 124 - H ARG 103 far 0 65 0 - 6.5-11.6 H LEU 73 - H TRP 372 far 0 93 0 - 8.7-9.8 H GLY 121 - H ARG 103 far 0 88 0 - 8.8-10.8 H GLY 121 - H ILE 100 far 0 83 0 - 9.1-10.8 H ARG 70 - H TRP 372 far 0 90 0 - 9.3-11.1 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 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 4.29 A increased from 3.43 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 72 + H TRP 72 OK 100 100 100 100 4.1-4.2 3.9=100 QB TYR 52 - H ILE 100 far 0 75 0 - 7.0-7.7 HD3 ARG 78 - H TRP 72 far 0 100 0 - 8.7-12.1 QB TYR 52 - H ARG 103 far 0 80 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.57 A increased from 3.36 A): 1 out of 4 assignments used, quality = 0.93: HB2 TRP 72 + H TRP 72 OK 93 100 100 94 3.2-3.5 3.9=74, 4.6/315=34, 122/5.7=20, 6.1/1853=14...(10) QD ARG 123 - H ILE 100 far 0 90 0 - 5.1-7.3 QD ARG 123 - H ILE 400 far 0 90 0 - 7.6-10.2 QD ARG 123 - H ARG 103 far 0 94 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.6-3.0 458=81, 2.9/242=52, 3.6/3522=27, 1211/3583=17...(16) H ALA 102 - H ILE 100 far 0 96 0 - 3.7-4.1 H GLY 106 - H ARG 103 far 0 99 0 - 4.9-5.3 H LEU 84 - H TRP 372 far 0 63 0 - 7.5-9.1 H LEU 84 - H TRP 72 far 0 63 0 - 7.7-10.5 H GLY 106 - H ILE 100 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 6 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 2.2-2.3 454=84, 3494/3495=24, 3493/237=23, 1677/1674=21...(17) H GLN 101 - H ARG 103 far 0 92 0 - 4.0-4.7 H GLY 127 - H ARG 103 far 0 79 0 - 4.4-15.3 H GLY 127 - H ILE 100 far 0 83 0 - 6.8-17.4 H LEU 68 - H TRP 72 far 0 90 0 - 7.8-8.8 H GLN 59 - H ILE 400 far 0 83 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.32 A increased from 2.95 A): 2 out of 23 assignments used, quality = 0.99: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 2.7-3.3 1674=60, 422/3.0=55, 2.1/3495=51, 3.2/237=48...(19) QD1 ILE 100 + H ILE 100 OK 36 97 38 100 3.2-3.5 2.1/237=64, 2.1/233=61, 3488=58, 3.0/1674=41...(23) QD2 LEU 122 - H ARG 103 poor 18 73 25 - 2.8-5.3 QD1 LEU 122 - H ARG 103 poor 17 75 23 - 2.8-4.0 QQG VAL 104 - H ARG 103 far 8 81 10 - 3.3-4.5 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.1-8.1 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.2-6.2 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.6-5.2 QD2 LEU 86 - H TRP 72 far 0 90 0 - 4.6-6.3 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.7-5.3 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.8-6.0 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.9-7.5 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.0-6.8 QG2 VAL 77 - H TRP 72 far 0 89 0 - 6.0-8.1 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.2-7.4 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.2-6.7 QD2 LEU 118 - H ARG 103 far 0 70 0 - 7.8-8.8 QG2 VAL 77 - H TRP 372 far 0 89 0 - 8.1-9.9 QD2 LEU 86 - H TRP 372 far 0 90 0 - 8.2-9.3 QD1 ILE 100 - H ILE 400 far 0 97 0 - 9.1-10.0 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.9-10.9 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 5 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.7-1.9 1.8/237=76, 3490=70, 2.1/3488=56, 424/3.0=50...(19) ?HB3 LEU 73 - H TRP 72 poor 19 85 23 - 3.4-4.2 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.6-6.5 HG3 LYS 80 - H TRP 372 far 0 89 0 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 - H ILE 100 far 0 92 0 - 5.1-5.6 QD1 LEU 96 - H ARG 103 far 0 89 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.42 A increased from 2.88 A): 2 out of 16 assignments used, quality = 0.89: HG2 ARG 103 + H ARG 103 OK 76 87 88 100 2.1-3.8 2.9/3568=51, 1.8/3562=50, 2.9/3566=49, 3.9/239=44...(19) HB ILE 100 + H ILE 100 OK 52 100 53 100 3.5-3.7 3495=68, 2.9/237=56, 2.1/1674=53, 2.9/233=53...(21) HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.7-7.2 HG LEU 84 - H TRP 372 far 0 90 0 - 4.7-8.8 HB ILE 100 - H ARG 103 far 0 99 0 - 4.8-5.4 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.2-6.9 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.3-9.1 HG LEU 87 - H TRP 72 far 0 87 0 - 6.0-8.0 HG LEU 87 - H TRP 372 far 0 87 0 - 6.3-8.6 HG LEU 86 - H TRP 72 far 0 84 0 - 6.4-8.9 HB3 ARG 74 - H TRP 372 far 0 71 0 - 6.7-9.8 HB3 ARG 124 - H ARG 103 far 0 83 0 - 7.8-14.3 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.8-11.1 HB3 ARG 124 - H ILE 100 far 0 87 0 - 8.0-12.6 HG LEU 84 - H TRP 72 far 0 90 0 - 8.4-12.1 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.33 A increased from 3.14 A): 1 out of 11 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 2.1-3.3 3492=67, 1.8/233=66, 2.1/3488=51, 2.9/3495=44...(20) ?HB3 LEU 73 - H TRP 72 far 2 41 5 - 3.4-4.2 QG ARG 74 - H TRP 72 far 0 89 0 - 3.4-5.8 HB3 LEU 122 - H ARG 103 far 0 93 0 - 3.6-6.1 QG ARG 74 - H TRP 372 far 0 89 0 - 4.7-9.6 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.4-8.1 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.5-6.1 QB ALA 43 - H TRP 72 far 0 51 0 - 5.9-7.0 QG ARG 66 - H TRP 72 far 0 85 0 - 7.7-10.6 QG ARG 66 - H TRP 372 far 0 85 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 - H ARG 103 far 5 98 5 - 3.2-3.7 HD2 PRO 75 - H TRP 372 far 0 78 0 - 3.8-6.0 HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.6-7.9 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 10 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(12) HA GLU 99 - H ILE 100 far 0 87 0 - 3.6-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 4.7-4.8 HA GLU 99 - H ARG 103 far 0 90 0 - 5.2-6.0 HA PRO 98 - H ARG 103 far 0 99 0 - 5.4-6.1 HA GLU 76 - H TRP 372 far 0 60 0 - 6.6-8.2 HA ARG 103 - H ILE 100 far 0 89 0 - 7.4-8.2 HA LEU 118 - H ARG 103 far 0 71 0 - 7.9-9.3 HA LEU 86 - H TRP 72 far 0 68 0 - 9.5-11.6 HA LEU 118 - H ILE 100 far 0 68 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.83 A increased from 3.41 A): 1 out of 11 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 98 99 100 99 3.7-3.8 2.3/3418=53, 3.0/246=52, 2728/3488=50, 1614/4.0=38...(13) QD ARG 103 - H ARG 103 far 5 99 5 - 3.2-4.5 HD2 ARG 70 - H TRP 72 far 2 90 3 - 3.6-7.4 HA LEU 73 - H TRP 72 far 0 95 0 - 4.3-4.6 HD2 ARG 70 - H TRP 372 far 0 90 0 - 5.8-10.5 QD ARG 103 - H ILE 100 far 0 97 0 - 6.3-8.3 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.3-7.9 HA LEU 73 - H TRP 372 far 0 95 0 - 8.7-9.8 QD ARG 124 - H ARG 103 far 0 89 0 - 8.7-14.0 QD ARG 124 - H ILE 100 far 0 85 0 - 9.1-13.3 QD ARG 46 - H TRP 72 far 0 82 0 - 9.7-13.1 Violated in 2 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 18 assignments used, quality = 0.00: QB ARG 70 + H TRP 72 far 0 60 0 - 4.2-4.9 HB VAL 104 + H ARG 103 far 0 95 0 - 4.3-5.3 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.6-4.7 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.7-5.3 HG LEU 122 + H ARG 103 far 0 87 0 - 5.0-6.9 QB ARG 123 + H ILE 100 far 0 77 0 - 5.2-7.8 HB3 GLU 125 + H ILE 100 far 0 85 0 - 5.3-14.5 HB VAL 104 + H ILE 100 far 0 92 0 - 5.8-7.6 HG LEU 122 + H ILE 100 far 0 83 0 - 6.3-9.1 HB3 PRO 126 + H ARG 103 far 0 60 0 - 6.6-16.0 QB ARG 70 + H TRP 372 far 0 60 0 - 6.7-8.8 HB3 GLU 125 + H ARG 103 far 0 89 0 - 6.8-15.2 QB ARG 123 + H ARG 103 far 0 81 0 - 7.0-9.8 HB3 PRO 126 + H ILE 100 far 0 57 0 - 7.8-17.3 HG LEU 118 + H ARG 103 far 0 87 0 - 8.4-9.9 HB2 GLU 53 + H ILE 100 far 0 77 0 - 8.9-10.4 QB ARG 123 + H ILE 400 far 0 77 0 - 9.7-12.2 HB2 LEU 65 + H TRP 72 far 0 93 0 - 9.9-12.4 Violated in 20 structures by 0.81 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.4-2.8 1794=79, 2.9/230=46, 3558/3.0=31, 5.0/3522=17...(15) QB ALA 102 - H ILE 100 far 0 98 0 - 4.5-4.9 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.3-7.7 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.0-10.4 QB ALA 42 - H TRP 72 far 0 95 0 - 9.5-11.4 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 7 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.8-2.9 2.1/3453=62, 3450=55, 1411/3.6=47, 2230/237=39...(17) QG GLU 99 - H ARG 103 far 0 90 0 - 5.4-6.4 HG2 GLN 101 - H ARG 103 far 0 75 0 - 6.3-6.9 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.4-6.5 HB2 LEU 87 - H TRP 372 far 0 58 0 - 8.1-9.7 HB2 LEU 87 - H TRP 72 far 0 58 0 - 8.4-9.4 HG2 GLU 67 - H TRP 72 far 0 65 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.52 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 101 + H ARG 103 OK 97 97 100 100 3.9-4.4 3522=97, 3.6/230=78, 738/486=69, 5.0/242=54...(14) HA GLN 101 - H ILE 100 far 0 94 0 - 4.9-5.0 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 16 assignments used, quality = 0.00: HD2 PRO 97 + H ILE 100 far 0 97 0 - 5.0-5.1 HA VAL 104 + H ARG 103 far 0 65 0 - 5.0-5.3 QA GLY 128 + H ILE 100 far 0 90 0 - 5.6-17.5 HD3 PRO 98 + H ILE 100 far 0 94 0 - 5.9-6.0 HD2 PRO 126 + H ARG 103 far 0 100 0 - 6.0-15.9 QA GLY 128 + H ARG 103 far 0 93 0 - 6.0-15.6 HA ARG 66 + H TRP 72 far 0 65 0 - 6.9-8.8 HD2 PRO 126 + H ILE 100 far 0 99 0 - 7.4-16.3 HA GLU 54 + H ILE 100 far 0 97 0 - 7.7-8.8 HA VAL 104 + H ILE 100 far 0 62 0 - 8.0-8.8 HD3 PRO 58 + H ILE 400 far 0 96 0 - 8.5-9.1 HD3 PRO 98 + H ARG 103 far 0 97 0 - 8.6-9.4 QA GLY 128 + H ILE 400 far 0 90 0 - 8.6-25.4 HD2 PRO 40 + H TRP 72 far 0 72 0 - 8.7-11.1 HD2 PRO 97 + H ARG 103 far 0 99 0 - 8.9-9.5 HA GLU 81 + H TRP 372 far 0 91 0 - 9.7-11.8 Violated in 20 structures by 0.28 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 3.5-3.7 3.0/240=66, 2.3/3418=63, 3416=45, 2.3/3419=44...(12) HG2 MET 83 - H TRP 72 far 0 92 0 - 6.0-9.2 HB2 CYS 69 - H TRP 72 far 0 95 0 - 6.3-7.2 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.8-8.5 HG2 MET 83 - H TRP 372 far 0 92 0 - 7.9-12.1 HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + H TRP 72 far 0 100 0 - 4.6-5.4 HD2 ARG 66 + H TRP 72 far 0 76 0 - 8.8-12.7 Violated in 20 structures by 0.94 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 QE PHE 47 - HE1 TRP 72 poor 12 100 48 26 2.6-5.3 1833/1836=12, 1843/251=8, 3081/260=5, 3074/264=3 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.3-6.8 H GLU 67 - HE1 TRP 72 far 0 87 0 - 9.3-11.7 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 = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 4.3-6.4 H LEU 86 - HE1 TRP 72 far 0 95 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.50 A increased from 5.31 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + HE1 TRP 72 poor 17 85 20 - 4.8-6.3 Violated in 18 structures by 0.41 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.98: QB PRO 40 + HE1 TRP 72 OK 83 95 100 88 4.2-4.7 1567/2.6=68, ~222=45, 1629/258=21, 230/5.3=8 HA ARG 44 + HE1 TRP 72 OK 79 90 88 99 3.1-5.2 3.0/256=57, 3.0/261=52, 1842/2.6=49, 4.0/263=45...(10) HB3 TRP 72 + HE1 TRP 72 OK 38 93 45 89 4.8-4.9 5.3=71, 220/2.6=48, 2633/258=28 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 far 0 57 0 - 7.5-8.7 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 8.2-9.3 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 9.3-11.3 HB2 GLN 64 + HE1 TRP 72 far 0 93 0 - 9.9-13.7 Violated in 20 structures by 2.57 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 1.9-3.9 3.0/263=54, 3.6/256=53, ~185=52, 1836=51...(14) HB2 CYS 69 - HE1 TRP 72 far 9 92 10 - 4.2-6.5 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 5.5-9.9 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.50 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.52: HB3 LEU 86 + HE1 TRP 72 OK 52 99 53 100 2.9-6.3 191/2.8=94, 3.1/259=84, 3.1/260=84, ~194=54...(16) ?HB3 LEU 73 - HE1 TRP 72 far 15 83 18 - 5.2-6.4 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.1-9.9 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 8.6-10.6 Violated in 11 structures by 0.30 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.88: HB2 ARG 44 + HE1 TRP 72 OK 88 89 100 100 3.3-4.8 1.8/261=74, 3.6/253=68, 2.9/263=65, ~199=46...(9) ?HB3 LEU 73 - HE1 TRP 72 far 2 60 3 - 5.2-6.4 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 6.0-8.9 HG3 ARG 70 - HE1 TRP 372 far 0 98 0 - 8.7-12.2 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 9.3-11.1 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.5-12.3 Violated in 1 structures by 0.00 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.45 A increased from 5.13 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 43 + HE1 TRP 72 OK 99 99 100 100 3.8-5.4 1651/2.6=95, 2635/5.3=55, 5.8/256=46, 5.8/261=44...(9) ?HB3 LEU 73 - HE1 TRP 72 far 5 46 10 - 5.2-6.4 QG ARG 48 - HE1 TRP 72 lone 2 100 23 11 4.8-8.7 1988/248=6, 1825/261=3, 1824/263=1 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 7.9-10.4 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 8.9-11.6 QG ARG 66 - HE1 TRP 372 far 0 73 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 86 + HE1 TRP 72 OK 97 100 98 100 2.6-4.5 2.1/260=73, 193/2.8=71, ~194=46, 3.1/255=46...(16) QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 8.1-11.8 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 8.5-12.0 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 8.7-10.1 Violated in 1 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 86 + HE1 TRP 72 OK 92 92 100 100 2.0-3.9 2.1/259=76, 194/2.8=72, 225/2.6=61, 3.1/255=47...(15) Violated in 0 structures by 0.00 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 5.50 A increased from 4.77 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 4.4-5.5 1.8/256=88, 3.6/253=75, 2.9/263=72, ~199=52...(8) ?HB3 LEU 73 - HE1 TRP 72 far 7 41 18 - 5.2-6.4 QD1 LEU 73 - HE1 TRP 72 far 0 98 0 - 6.5-7.8 QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 8.8-9.8 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.6-11.2 Violated in 1 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HE1 TRP 72 far 0 100 0 - 6.0-7.4 QD2 LEU 73 + HE1 TRP 372 far 0 100 0 - 8.3-9.2 Violated in 20 structures by 1.52 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 1.9-3.5 199/2.8=84, 3.0/253=80, 2.9/256=74, 2.9/261=69...(10) Violated in 0 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 5.25 A increased from 4.94 A): 2 out of 7 assignments used, quality = 0.80: HB2 LEU 86 + HE1 TRP 72 OK 58 71 83 100 3.0-5.7 3.1/259=80, 3.1/260=79, 1.8/255=76, ~191=68...(17) HG LEU 86 + HE1 TRP 72 OK 52 90 58 100 2.4-6.2 2.1/259=91, 2.1/260=90, 3.0/255=65, ~194=62...(15) QB ARG 48 - HE1 TRP 72 far 0 99 0 - 5.7-8.0 QE MET 83 - HE1 TRP 72 far 0 90 0 - 6.3-8.6 HG LEU 87 - HE1 TRP 72 far 0 85 0 - 6.6-8.7 HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 6.9-8.0 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 9.7-13.9 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 3.4-3.6 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 7.1-10.1 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.7-10.7 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.5 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.7-9.8 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.2-9.7 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.6-4.1 3.5=100 HG2 GLU 81 - HE22 GLN 371 far 0 99 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 3.4-4.9 2467=100, 270/1.7=97, ~2473=61, 2452/3.5=56...(6) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.2-10.2 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 2 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.5-3.5 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 4.03 A increased from 3.80 A): 1 out of 2 assignments used, quality = 0.98: HG3 GLU 67 + HE21 GLN 71 OK 98 100 100 98 2.6-4.1 2469=84, 2467/1.7=51, 1.8/2473=49, 2452/3.5=35...(6) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.4-9.6 Violated in 1 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 = 0.98: HG2 GLN 71 + H GLN 71 OK 98 99 100 99 1.7-2.7 2624=78, 2.5/275=66, 1.8/272=65, 5.1/225=25...(9) QB PRO 40 - H GLN 71 far 0 76 0 - 7.2-8.2 HA ARG 44 - H GLN 71 far 0 83 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.87: HG3 GLN 71 + H GLN 71 OK 87 95 93 99 2.0-3.6 2628=79, 1.8/271=79, 2.5/275=72, 5.1/225=29...(7) HG2 GLU 81 - H GLN 371 far 0 85 0 - 9.9-12.2 Violated in 5 structures by 0.05 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 5.32 A increased from 4.48 A): 1 out of 5 assignments used, quality = 0.87: HD3 ARG 70 + H GLN 71 OK 87 97 90 100 1.9-5.5 3.2/276=94, 6.3=59, 4315/3026=56, 6.1/222=53...(10) HD3 PRO 75 - H GLN 371 far 12 71 18 - 4.6-6.9 HD3 ARG 70 - H GLN 371 far 0 97 0 - 7.9-12.6 HD3 PRO 75 - H GLN 71 far 0 71 0 - 8.2-9.8 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.6-10.2 Violated in 2 structures by 0.01 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 70 + H GLN 71 far 6 81 8 - 3.3-6.2 HB2 PHE 47 + H GLN 71 far 0 73 0 - 5.9-7.5 HA LEU 73 + H GLN 71 far 0 93 0 - 7.1-7.7 HD2 ARG 70 + H GLN 371 far 0 81 0 - 7.5-11.6 QD ARG 46 + H GLN 71 far 0 100 0 - 8.3-11.9 HA LEU 73 + H GLN 371 far 0 93 0 - 9.0-10.7 Violated in 18 structures by 0.48 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.1-2.8 3.1=93, 2.5/271=49, 2.5/272=45, 3.9/225=31...(7) QB GLU 67 - H GLN 71 far 0 98 0 - 4.6-6.5 HG3 MET 83 - H GLN 371 far 0 85 0 - 7.6-11.1 QB GLU 85 - H GLN 371 far 0 99 0 - 8.1-10.9 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.3-12.0 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.2-10.0 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.8-10.9 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 7 assignments used, quality = 0.63: QB ARG 70 + H GLN 71 OK 63 71 95 93 2.1-3.5 4.0=57, 3.3/222=46, 3.2/273=23, 5.5/275=21...(11) QG PRO 75 - H GLN 371 far 0 89 0 - 3.7-5.7 QB GLU 76 - H GLN 371 far 0 95 0 - 6.4-9.1 QB ARG 70 - H GLN 371 far 0 71 0 - 7.7-10.1 QG PRO 75 - H GLN 71 far 0 89 0 - 9.0-10.8 HB2 GLU 81 - H GLN 371 far 0 97 0 - 9.4-12.0 QB GLN 82 - H GLN 371 far 0 100 0 - 9.5-11.7 Violated in 2 structures by 0.01 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 9 assignments used, quality = 0.90: QD1 LEU 84 + H GLN 371 OK 90 93 98 99 2.0-4.5 3026=87, 3006/2.9=67, 4315/6.4=34, 2573/4.0=32...(9) QD1 LEU 87 - H GLN 71 far 5 93 5 - 4.5-6.8 QD1 LEU 87 - H GLN 371 far 0 93 0 - 4.9-6.7 QD1 LEU 65 - H GLN 71 far 0 100 0 - 6.8-9.3 QD1 LEU 84 - H GLN 71 far 0 93 0 - 7.4-10.7 QD2 LEU 89 - H GLN 371 far 0 90 0 - 8.9-11.2 QD1 LEU 65 - H GLN 371 far 0 100 0 - 9.7-11.4 Violated in 1 structures by 0.01 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.82 A increased from 4.54 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 87 - H GLN 371 poor 16 60 85 31 4.0-5.6 3114/5.5=21, 4228/8.7=13 QD2 LEU 68 - H GLN 71 far 0 100 0 - 5.1-6.7 QD2 LEU 87 - H GLN 71 far 0 60 0 - 5.6-7.6 HG LEU 65 - H GLN 71 far 0 99 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.2-3.8 3.9=100 QB GLU 67 + HE21 GLN 71 OK 30 98 33 93 2.4-5.3 2.5/270=64, 2.5/2473=44, ~2467=34, ~268=34 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.9-8.1 QB GLU 85 - HE21 GLN 371 far 0 99 0 - 7.3-10.5 HG3 MET 83 - HE21 GLN 371 far 0 85 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.4-4.1 3.9=100 QB GLU 67 - HE22 GLN 71 far 17 98 18 - 3.1-6.5 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.3-8.7 QB GLU 85 - HE22 GLN 371 far 0 99 0 - 8.2-11.7 Violated in 1 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 68 + HE22 GLN 71 OK 87 100 95 92 2.0-4.9 282/1.7=71, 2507/3.5=52, 2451/2467=41 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 7.3-9.7 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 9.7-11.7 Violated in 2 structures by 0.01 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.2-4.7 281/1.7=88, 2507/3.5=60, 2451/270=56, 2457/2473=47 QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 6.0-8.3 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 8.3-10.3 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 4 assignments used, quality = 0.89: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 1.8-3.6 1928/315=71, 2.1/1341=68, 1926=64, 2.1/1935=61...(10) ?HB3 LEU 73 + H TRP 72 OK 30 42 100 72 3.4-4.2 195/8.8=35, 210/5.7=20, 217/8.1=11, 237/1853=11...(9) QD1 LEU 73 - H TRP 372 poor 13 85 30 49 4.9-5.9 1929/291=20, 1930/7.2=15, 2.1/1341=13, 242/7.1=8 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.17 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + H ILE 100 OK 95 98 98 100 4.5-5.3 3472/3488=81, 3327/240=75, 3464/4.0=66, 3469/237=65...(15) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.5-7.6 Violated in 5 structures by 0.01 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 0 out of 11 assignments used, quality = 0.00: HG2 ARG 70 + H GLN 71 poor 19 95 20 - 1.7-5.2 QB LEU 84 + H GLN 371 far 10 100 10 - 3.1-5.9 QD LYS 80 + H GLN 371 far 0 90 0 - 5.9-7.8 QE MET 83 + H GLN 371 far 0 90 0 - 7.2-9.4 QE MET 83 + H GLN 71 far 0 90 0 - 7.5-8.9 HG2 ARG 70 + H GLN 371 far 0 95 0 - 7.5-11.6 HB2 LEU 86 + H GLN 71 far 0 99 0 - 8.1-12.5 QB LEU 84 + H GLN 71 far 0 100 0 - 9.1-12.4 HG LEU 89 + H GLN 371 far 0 68 0 - 9.2-14.1 Violated in 7 structures by 0.08 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 + H GLN 71 far 0 85 0 - 5.3-8.3 QG ARG 74 + H GLN 71 far 0 93 0 - 6.3-9.0 QG ARG 74 + H GLN 371 far 0 93 0 - 7.2-10.7 QG ARG 66 + H GLN 371 far 0 85 0 - 9.3-12.0 QB ALA 63 + H GLN 71 far 0 76 0 - 10.0-10.8 Violated in 20 structures by 1.15 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 6.6-14.1 Violated in 20 structures by 5.57 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.87: H ARG 74 + H LEU 73 OK 87 100 88 100 1.6-4.3 290=100, 4.6/752=33, 313/2707=30, 5.0/1928=29...(15) H ARG 74 - H LEU 373 far 0 100 0 - 5.5-8.4 Violated in 5 structures by 0.09 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.87: H LEU 73 + H ARG 74 OK 87 100 88 100 1.6-4.3 289=98, 752/4.6=33, 1928/5.0=28, 106/5.0=24...(15) H LEU 73 - H ARG 374 far 0 100 0 - 5.5-8.4 H ARG 70 - H ARG 74 far 0 60 0 - 6.5-8.4 H ARG 70 - H ARG 374 far 0 60 0 - 6.8-10.9 Violated in 5 structures by 0.09 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.99 A increased from 4.43 A): 1 out of 4 assignments used, quality = 0.84: H TRP 72 + H ARG 74 OK 84 100 85 100 3.3-5.8 315/290=68, 1853/3.6=53, 234/4.6=53, 3.9/2642=48...(12) H TRP 72 - H ARG 374 far 0 100 0 - 5.9-9.3 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.1-8.8 QE PHE 47 - H ARG 74 far 0 87 0 - 9.5-10.7 Violated in 5 structures by 0.11 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.75: H GLU 76 + H ARG 374 OK 75 100 75 100 4.4-6.5 305=100, 310/313=75, 1012/3.9=73, 4.8/995=67...(7) H GLU 76 - H ARG 74 far 2 100 3 - 5.5-7.5 Violated in 4 structures by 0.07 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-2.4 295=100, 1738/1737=25, 300/3.6=24, 296/294=24...(11) H LEU 84 - H VAL 77 far 0 68 0 - 7.5-9.4 H ARG 78 - H VAL 377 far 0 100 0 - 7.9-9.6 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 2 assignments used, quality = 0.96: H GLU 76 + H VAL 77 OK 96 100 100 96 2.5-3.0 307=77, 1007/4.0=29, 296/295=29, 1011/5.0=21...(10) H GLU 76 - H VAL 377 far 0 100 0 - 7.0-8.8 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 2 assignments used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.8-2.4 293=86, 1737/1738=25, 3.6/300=21, 2763/4.3=21...(11) H VAL 77 - H ARG 378 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.75 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 4.2-4.7 306=97, 294/295=91, 3.0/300=69, 1007/4.3=60...(10) H GLU 76 - H ARG 378 far 0 100 0 - 7.9-9.6 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 2.8-4.4 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 2.8-2.9 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 2 assignments used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 3.6-4.4 3.6/295=82, 3.0/296=62, 3.9/1023=43, 5.7/1738=38...(8) HA GLU 76 - H ARG 378 far 0 95 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 5.50 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.74: HD2 PRO 75 + H ARG 78 OK 74 100 75 99 4.8-5.9 304/295=77, 3.6/2714=69, 310/296=63, 1735/1738=38...(7) HB3 SER 79 - H ARG 78 far 2 100 3 - 5.4-7.0 HD2 PRO 75 - H ARG 378 far 0 100 0 - 5.6-8.2 HA GLN 71 - H ARG 378 far 0 90 0 - 7.1-8.8 Violated in 9 structures by 0.12 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 6.8-8.5 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 2 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.0-3.4 3.6=100 HA GLU 76 - H VAL 377 far 0 99 0 - 9.1-10.5 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 4 assignments used, quality = 0.98: HD2 PRO 75 + H VAL 77 OK 98 100 100 98 3.5-4.6 310/294=74, 301/295=62, 2.2/3286=55, 1735/1737=34...(6) HD2 PRO 75 - H VAL 377 far 12 100 13 - 4.6-7.3 HA GLN 71 - H VAL 377 far 0 90 0 - 6.2-7.8 HB3 SER 79 - H VAL 77 far 0 100 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 1 out of 2 assignments used, quality = 0.75: H ARG 74 + H GLU 376 OK 75 100 75 100 4.4-6.5 292=100, 3.9/1012=74, 995/4.8=67, 313/5.6=61...(10) H ARG 74 - H GLU 76 far 2 100 3 - 5.5-7.5 Violated in 7 structures by 0.23 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.79 A increased from 4.26 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 4.2-4.7 296=100, 295/294=91, 300/3.0=70, 2714/3.5=62...(10) H LEU 84 - H GLU 76 far 0 87 0 - 6.8-9.3 H ARG 78 - H GLU 376 far 0 100 0 - 7.9-9.6 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 2 assignments used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.5-3.0 294=100, 4.0/1007=36, 295/296=35, 5.0/1011=26...(10) H VAL 77 - H GLU 376 far 0 100 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 3.4-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 8.6-9.9 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 3 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLU 67 - H GLU 376 far 0 89 0 - 9.0-11.3 HA GLU 76 - H GLU 376 far 0 100 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.7-3.8 2.2/2719=65, 1.8/2705=52, 5.6=48, 304/294=47...(11) HA GLN 71 - H GLU 376 lone 0 73 33 2 3.5-5.6 2699/4.8=1 HD2 PRO 75 - H GLU 376 far 0 100 0 - 5.2-7.4 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.9-10.1 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 4 assignments used, quality = 0.93: HD3 PRO 75 + H GLU 76 OK 81 83 100 98 3.8-4.4 1.8/310=78, 2.2/2719=66, 5.6=50, 8.3/294=16...(8) QD ARG 74 + H GLU 376 OK 61 100 78 79 2.2-6.3 3.2/1012=58, 5.1/305=32, 2702/4.8=11, 2701/3.8=8...(6) QD ARG 74 - H GLU 76 far 7 100 8 - 1.5-7.9 HD3 PRO 75 - H GLU 376 far 0 83 0 - 6.0-8.0 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; 3.74 A increased from 3.52 A): 1 out of 5 assignments used, quality = 0.89: HD2 PRO 75 + H ARG 374 OK 89 100 93 96 1.9-3.9 2.2/995=56, 2706=52, 2707/289=36, 1.8/2704=28...(12) HD2 PRO 75 - H ARG 74 far 15 100 15 - 3.6-4.6 HA GLN 71 - H ARG 74 far 0 90 0 - 4.8-7.7 HA GLN 71 - H ARG 374 far 0 90 0 - 5.9-9.8 HB3 SER 79 - H ARG 74 far 0 100 0 - 6.8-11.5 Violated in 2 structures by 0.01 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + H ARG 74 far 0 100 0 - 4.1-6.2 HA ARG 70 + H ARG 374 far 0 100 0 - 4.5-8.6 Violated in 20 structures by 1.11 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.86: H TRP 72 + H LEU 73 OK 86 97 100 89 1.5-2.5 226=45, 229/4.6=29, 291/290=21, 234/4.0=18...(10) H TRP 72 - H LEU 373 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 + H LEU 73 far 0 63 0 - 6.0-6.7 Violated in 20 structures by 2.27 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 2.5-3.0 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 2 assignments used, quality = 0.59: HA ARG 70 + H LEU 73 OK 59 98 88 68 3.7-4.6 1904/753=32, 6.8/315=28, 2688/2703=18, 1905/4.0=14...(6) HA ARG 70 - H LEU 373 far 0 98 0 - 7.0-8.2 Violated in 2 structures by 0.01 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: H MET 83 + H SER 79 far 2 97 3 - 4.5-5.9 Violated in 20 structures by 0.98 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.55 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 2.8-4.4 4.6=99, 2.9/328=87, 4.1/1035=64, 4.9/2830=42...(14) H LEU 73 - H SER 79 far 0 92 0 - 6.7-10.3 H LEU 73 - H SER 379 far 0 92 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 0 97 0 - 5.1-5.9 H GLU 85 + H SER 79 far 0 96 0 - 7.7-9.7 Violated in 20 structures by 1.55 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 9.7-11.7 Violated in 20 structures by 5.82 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 4 assignments used, quality = 0.91: HB3 SER 79 + H SER 79 OK 91 97 98 95 2.2-3.6 3.7=82, 332/4.6=26, 1.8/327=22, 6.4/328=16...(11) HD2 PRO 75 - H SER 79 far 0 95 0 - 6.4-9.5 HD2 PRO 75 - H SER 379 far 0 95 0 - 7.1-11.2 HA GLN 71 - H SER 379 far 0 99 0 - 8.4-11.2 Violated in 1 structures by 0.01 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 41 100 43 97 2.2-3.7 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=13...(11) HA VAL 77 - H SER 79 far 0 89 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.54: HA ARG 78 + H SER 79 OK 54 68 83 96 2.6-3.5 3.6=75, 3.0/1035=45, 2.9/321=31, 3.8/2830=26...(9) Violated in 3 structures by 0.03 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 2.4-2.7 334=100, 1048/4.0=64, 1049/4.0=62, 1047/1041=47...(15) Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 41 100 43 97 2.2-3.7 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=13...(11) HA VAL 77 - H SER 79 far 0 89 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.2 3.6=100 HB2 SER 79 + H LYS 80 OK 89 100 93 96 2.6-4.2 4.5=71, 1.8/332=67, 344/334=16, 327/4.6=14...(9) HA VAL 77 - H LYS 80 far 0 89 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.7-4.2 4.5=89, 326/4.6=52, 1.8/331=40, 2846/334=37...(6) HA GLN 71 - H LYS 380 far 0 90 0 - 6.8-8.5 HD2 PRO 75 - H LYS 80 far 0 100 0 - 7.9-9.6 HD2 PRO 75 - H LYS 380 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.9-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.2-8.7 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 = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 2.4-2.7 329=69, 4.0/1048=52, 4.0/1049=50, 1041/1047=36...(15) 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 3 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.4-2.8 339=82, 347/350=35, 1058/2913=31, 4.6/1050=31...(18) H GLU 85 - H GLU 81 far 0 96 0 - 4.8-6.2 HE21 GLN 71 - H GLU 381 far 0 100 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + H GLU 81 OK 90 95 95 100 4.0-4.8 350=94, 347/335=78, 2918/3.0=59, 2903/3.6=56...(11) Violated in 1 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 = 0.87: H LEU 84 + H GLU 81 OK 87 97 90 99 4.7-5.3 2917/3.0=72, 353/336=66, 3025/1046=58, 2904/3.6=54 H ARG 78 - H GLU 81 far 0 97 0 - 7.9-8.5 Violated in 4 structures by 0.04 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 2.2-2.6 347=96, 4.3/1056=40, 350/335=34, 2918/3.6=28...(12) 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 2.4-2.8 335=93, 350/347=36, 2913/1058=35, 4.0/1062=34...(18) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + H GLN 82 far 0 93 0 - 5.1-5.9 Violated in 20 structures by 1.62 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.91: HB2 SER 79 + H GLN 82 OK 73 100 95 77 2.5-4.4 6.2/2905=28, 344/335=22, 7.3/1060=21, 7.9/1061=18...(8) HA SER 79 + H GLN 82 OK 68 100 78 87 4.2-4.7 4.8/2905=39, 344/335=29, 6.5/1060=26, 6.9/1061=24...(8) Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 4.82 A increased from 3.85 A): 2 out of 2 assignments used, quality = 0.99: HA SER 79 + H GLU 81 OK 97 100 98 100 4.3-4.9 3.6/334=71, 3.0/2846=54, 6.5/1048=36, 6.5/1049=35...(13) HB2 SER 79 + H GLU 81 OK 74 100 75 98 3.6-5.9 1.8/2846=63, 4.5/334=58, 342/335=33, 7.3/1048=28...(11) 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 2.7-2.9 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): 0 out of 4 assignments used, quality = 0.00: HB3 SER 79 + H GLU 81 far 2 89 3 - 3.9-5.6 HA GLN 82 + H GLU 81 far 0 65 0 - 5.0-5.4 HA GLN 71 + H GLU 381 far 0 100 0 - 7.0-9.1 HD2 PRO 75 + H GLU 81 far 0 83 0 - 9.3-11.1 Violated in 20 structures by 0.59 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.92: H GLN 82 + H MET 83 OK 92 97 100 95 2.2-2.6 338=74, 1056/4.3=31, 335/350=29, 3.6/2918=21...(11) H GLU 85 - H MET 83 far 0 96 0 - 3.5-4.4 HE21 GLN 71 - H MET 383 far 0 100 0 - 8.6-11.8 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 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.2-2.8 353=85, 1078/3.8=39, 2985/3.8=28, 354/356=28...(14) H ARG 78 - H MET 83 far 0 68 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 5.50 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.55: H SER 79 + H MET 83 OK 55 98 63 90 4.5-5.9 2934/4.3=55, 6.2/2903=44, 1034/6.2=40, 7.4/350=36 H LEU 89 - H MET 83 far 0 73 0 - 8.9-10.0 H LEU 68 - H MET 383 far 0 85 0 - 10.0-13.1 Violated in 11 structures by 0.13 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.87: H GLU 81 + H MET 83 OK 87 100 88 100 4.0-4.8 336=83, 335/347=78, 3.6/2903=50, 3.0/2918=49...(11) Violated in 3 structures by 0.02 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLN 71 - H MET 383 far 0 76 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-2.8 348=94, 3.8/1078=42, 3.8/2985=32, 356/354=32...(14) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.8-3.2 355=90, 1087/3.1=51, 360/361=28, 356/353=28...(12) H GLN 82 - H LEU 84 far 0 68 0 - 3.8-4.6 HE21 GLN 71 - H LEU 384 far 0 96 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.8-3.2 354=100, 3.1/1087=54, 353/356=30, 361/360=30...(13) H ARG 78 - H GLU 85 far 0 68 0 - 9.6-11.3 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 99 3.5-4.4 353/354=82, 3.6/385=59, 3014/1087=54, 1074/5.2=27...(10) 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 99 3.6-4.0 363/360=75, 3017/3.6=56, 3011/1087=52, 1105/1090=49...(12) 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 2.4-2.8 360=91, 363/357=33, 361/354=32, 3077/1090=30...(18) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.8-9.4 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 2.2-2.7 363=94, 1105/3077=33, 357/360=28, 4.6/1096=28...(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 3 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.4-2.8 358=94, 354/361=35, 357/363=35, 1090/3077=32...(18) H GLN 82 - H LEU 86 far 0 68 0 - 5.9-6.7 HE21 GLN 71 - H LEU 386 far 0 96 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.94: H LEU 84 + H LEU 86 OK 94 100 95 99 4.0-4.8 354/360=79, 3.6/382=67, 3.0/383=60, 1079/6.4=33...(9) Violated in 2 structures by 0.01 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 5.50 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 4.9-5.4 369/359=93, 3045/3.6=71, 4.2/1092=68, 3.6/377=65...(18) Violated in 0 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.2-2.7 359=100, 3077/1105=35, 360/357=30, 1096/3083=29...(16) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.3-5.7 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.9-3.3 369=88, 4.2/1110=38, 1119/4.0=35, 401/366=30...(18) Violated in 1 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 1.7-1.9 401=98, 1130/3.9=47, 4.1/1121=45, 4.1/1122=38...(19) H LEU 68 - H VAL 388 far 0 100 0 - 7.2-8.4 H LEU 68 - H VAL 88 far 0 100 0 - 9.3-11.1 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 4 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 99 3.5-4.0 365/369=73, 3088/3.6=53, 4.1/1107=44, 6.4/1110=35...(11) H LEU 68 - H LEU 387 far 0 100 0 - 7.6-9.5 H SER 79 - H LEU 87 far 0 71 0 - 9.7-11.7 H LEU 68 - H LEU 87 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 5.20 A increased from 4.89 A): 1 out of 3 assignments used, quality = 0.97: H GLU 90 + H VAL 88 OK 97 100 98 100 4.7-5.2 405=92, 404/401=84, 1146/1120=67, 4.6/368=55...(12) H ALA 63 - H VAL 388 far 0 90 0 - 6.8-8.3 H ALA 63 - H VAL 88 far 0 90 0 - 9.9-11.4 Violated in 2 structures by 0.01 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.84: H GLN 91 + H VAL 88 OK 84 85 100 98 4.5-4.8 1159/1122=53, 3155/3.0=48, 4.6/367=47, 1150/370=45...(11) H GLU 85 - H VAL 88 far 0 65 0 - 5.7-6.7 Violated in 1 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.9-3.3 364=96, 1110/4.2=40, 4.0/1119=39, 366/365=33...(18) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.90: HZ PHE 47 + H VAL 88 OK 90 92 98 100 4.0-4.9 3153/3.0=87, 321=84, 294/4.0=55, ~3154=53...(10) H LEU 86 - H VAL 88 far 12 100 13 - 4.9-5.4 HZ PHE 47 - H VAL 388 far 0 92 0 - 9.4-10.6 HD1 TRP 72 - H VAL 88 far 0 87 0 - 10.0-11.3 Violated in 2 structures by 0.01 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 87 - H VAL 388 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 85 + H VAL 88 poor 20 98 20 - 3.7-5.4 HA GLU 90 + H VAL 88 far 0 65 0 - 7.1-7.4 HA LEU 68 + H VAL 388 far 0 100 0 - 9.9-11.0 Violated in 18 structures by 0.57 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.9-2.9 3.0=100 HA VAL 88 - H VAL 388 far 0 99 0 - 8.4-9.5 HA LEU 93 - H VAL 88 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.7-2.8 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 9.1-10.6 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 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.3-3.4 3.6=100 HA GLU 67 - H LEU 387 far 0 71 0 - 4.8-7.3 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 88 + H LEU 87 far 0 92 0 - 5.2-5.5 Violated in 20 structures by 1.44 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.6-5.2 2.9/359=98, 3.0/1092=82, 6.2=67, 3.6/362=63...(14) Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H LEU 386 far 0 89 0 - 5.4-8.4 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 2 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.6 3.6=100 HA ALA 63 - H LEU 386 far 0 93 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.50 A increased from 4.68 A): 1 out of 4 assignments used, quality = 0.86: HA GLN 82 + H LEU 86 OK 86 100 90 96 4.4-6.0 4.7/382=71, 385/360=64, 6.7/361=42, 8.2/383=28 HA LEU 89 - H LEU 86 far 0 83 0 - 6.2-7.4 HA GLN 91 - H LEU 86 far 0 93 0 - 8.5-9.9 HA GLN 71 - H LEU 386 far 0 76 0 - 9.4-11.9 Violated in 4 structures by 0.06 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.94: HA MET 83 + H LEU 86 OK 94 99 100 95 2.9-3.4 2975/1098=48, 3.6/361=43, 3062/1099=42, 2976/5.3=35...(7) Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.91 A increased from 4.36 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.6-5.0 3.6/360=81, 3016=80, 3.0/361=72, 3017/363=55...(16) HA LYS 80 - H LEU 86 far 0 96 0 - 6.3-7.6 HA ARG 66 - H LEU 386 far 0 78 0 - 6.9-8.9 HD3 PRO 112 - H LEU 86 far 0 63 0 - 7.8-9.2 HA ARG 66 - H LEU 86 far 0 78 0 - 9.7-11.1 Violated in 3 structures by 0.01 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.8-2.9 3.0=100 HA LEU 68 - H GLU 385 far 0 96 0 - 8.0-11.5 HA ALA 63 - H GLU 385 far 0 78 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.67 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.79: HA GLN 82 + H GLU 85 OK 79 96 93 89 4.1-4.7 3.6/356=58, 381/360=39, 6.7/354=33, 8.0/1087=20...(6) HA LEU 89 - H GLU 85 far 0 100 0 - 6.8-8.1 HA LEU 65 - H GLU 385 far 0 76 0 - 9.7-12.5 Violated in 2 structures by 0.00 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.4-3.6 3.6=100 HA LYS 80 - H GLU 85 far 0 96 0 - 4.1-6.1 HA ARG 66 - H GLU 385 far 0 78 0 - 6.5-8.5 HD3 PRO 112 - H GLU 85 far 0 63 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.98: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.6-2.7 3.0=100 HA LYS 80 + H LEU 84 OK 71 96 85 88 2.4-3.6 2861/3025=32, 2903/353=26, 2904=26, 3.6/337=24...(10) HA ARG 66 - H LEU 384 far 0 78 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.92: H GLN 64 + HE22 GLN 64 OK 92 99 93 100 3.2-5.7 188/1.7=94, 907/3.5=92, 908/3.5=91, 909/4.6=81...(12) H LEU 62 - HE22 GLN 64 far 0 100 0 - 7.5-9.8 Violated in 6 structures by 0.02 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 4.08 A increased from 3.44 A): 1 out of 4 assignments used, quality = 0.78: HA GLU 60 + H ALA 63 OK 78 97 83 98 3.4-4.6 2225/900=76, 3.6/178=58, ~863=27, 4131/76=27...(8) HA2 GLY 57 - H ALA 63 far 0 68 0 - 8.1-9.3 HA GLU 67 - H ALA 63 far 0 78 0 - 8.9-10.1 HA THR 56 - H ALA 63 far 0 85 0 - 9.1-10.8 Violated in 5 structures by 0.12 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.4-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 4.9-6.0 HA TYR 52 - H ALA 63 far 0 100 0 - 6.9-8.0 HA GLU 85 - H ALA 363 far 0 60 0 - 8.4-10.8 HA GLU 114 - H ALA 363 far 0 92 0 - 9.0-9.6 HD2 PRO 58 - H ALA 63 far 0 97 0 - 9.2-10.4 HA ALA 63 - H ALA 363 far 0 100 0 - 9.7-11.5 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 8 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 2.8-3.6 3.6=100 HA GLU 113 - H ALA 363 far 0 83 0 - 4.5-5.2 HD3 PRO 112 - H ALA 363 far 0 63 0 - 5.2-6.7 HA ARG 66 - H ALA 63 far 0 78 0 - 6.7-8.0 HA LEU 62 - H ALA 363 far 0 100 0 - 6.8-9.3 HA2 GLY 94 - H ALA 63 far 0 81 0 - 7.7-8.9 HA LEU 93 - H ALA 363 far 0 68 0 - 8.4-10.3 HA3 GLY 94 - H ALA 63 far 0 97 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 9.2-10.3 HA THR 56 + H GLN 64 far 0 96 0 - 9.2-10.5 Violated in 20 structures by 5.12 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.6-2.8 3.0=100 HA ALA 63 - H GLN 64 far 0 73 0 - 3.5-3.6 HA PHE 50 - H GLN 64 far 0 90 0 - 5.6-6.8 HD2 PRO 112 - H GLN 364 far 0 99 0 - 6.3-6.8 HA TYR 52 - H GLN 64 far 0 73 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.35: HA GLN 64 + HE22 GLN 64 OK 35 95 38 99 3.9-6.1 5.5=99 HA PHE 50 - HE22 GLN 64 far 15 99 15 - 3.8-8.3 HD2 PRO 112 - HE22 GLN 364 far 0 100 0 - 6.6-11.8 Violated in 10 structures by 0.25 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 64 + HE21 GLN 64 OK 99 100 100 99 4.2-5.4 5.5=99 HA PHE 50 - HE21 GLN 64 poor 18 90 20 - 4.2-7.1 HA ALA 63 - HE21 GLN 64 far 2 73 3 - 5.5-7.8 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 7.4-10.2 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 97 2.3-2.5 3.4/677=43, 4.6=38, 1961/4.3=29, 658/3.0=25...(18) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.86: H GLU 60 + H GLY 57 OK 86 98 90 97 5.2-5.6 1776/827=74, 2239/824=52, 859/4.8=47, 2212/7.9=32 Violated in 5 structures by 0.02 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: HE22 GLN 59 + H GLY 57 far 0 96 0 - 7.2-7.6 HZ PHE 92 + H GLY 357 far 0 97 0 - 7.9-8.2 QD PHE 92 + H GLY 357 far 0 90 0 - 9.8-10.1 Violated in 20 structures by 2.11 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 2.7-3.4 2183/821=67, 48/4.8=64, 1769/827=51, 2160/4.8=48...(13) QE TYR 52 - H GLY 357 far 0 96 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 1.7-1.9 365=95, 3.9/1130=47, 1121/4.1=44, 1122/4.1=37...(19) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 5.50 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.64: QE PHE 47 + H GLU 90 OK 64 99 65 99 4.7-5.9 3205/1143=70, 314/6.2=53, 3154/6.5=47, 425/406=46...(8) HZ2 TRP 72 - H GLU 90 far 0 97 0 - 6.0-7.2 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.8-7.9 H GLU 67 - H GLU 390 far 0 95 0 - 8.8-10.5 Violated in 9 structures by 0.06 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.94: H GLN 91 + H GLU 90 OK 94 98 100 96 2.3-2.7 1157/3.3=54, 4.6=51, 413/406=31, 1152/3087=17...(13) H ALA 115 - H GLU 90 far 0 83 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 3.2-3.6 412=94, 3.9/1144=46, 1131/1146=44, 3198/4.8=31...(14) Violated in 1 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.34 A increased from 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 4.7-5.2 367=100, 401/404=85, 1120/1146=70, 368/4.6=58...(12) Violated in 1 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 4.6-5.0 413/403=78, 2935/3.6=60, 6.4/1143=45, 425/402=36...(9) Violated in 3 structures by 0.01 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + H GLU 90 far 0 100 0 - 6.0-6.8 Violated in 20 structures by 2.29 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.92: HA LEU 86 + H GLU 90 OK 92 96 100 97 2.9-3.7 3087=70, 1886/1146=49, 3088/404=44, 1888/1144=37...(6) Violated in 0 structures by 0.00 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.8-2.9 2.9=100 HA GLU 85 - H GLU 90 far 0 81 0 - 3.9-6.7 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 4.8-5.1 HA GLN 82 - H GLU 90 far 0 97 0 - 8.4-10.4 HA LEU 65 - H GLU 90 far 0 71 0 - 9.1-10.4 HA GLN 59 - H GLU 390 far 0 95 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.60: HD3 PRO 112 + H GLU 90 OK 60 65 100 91 4.2-4.6 470/404=63, 3754/1146=34, 3758/1144=34, 3753/4.8=30...(6) HA LEU 84 - H GLU 90 far 0 90 0 - 7.1-9.7 HA LEU 93 - H GLU 90 far 0 65 0 - 7.2-7.7 HA ARG 66 - H GLU 390 far 0 81 0 - 7.6-10.0 HA LEU 62 - H GLU 90 far 0 100 0 - 9.3-10.0 HA GLU 113 - H GLU 90 far 0 85 0 - 9.6-10.4 HA2 GLY 94 - H GLU 90 far 0 78 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 3.2-3.6 404=97, 1144/3.9=46, 1146/1131=44, 4.8/3198=32...(14) H ALA 63 - H LEU 389 far 0 60 0 - 6.5-8.2 H GLY 94 - H LEU 89 far 0 87 0 - 8.7-9.1 H GLY 94 - H GLN 101 far 0 70 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.4-2.7 420=85, 4.0/1158=29, 1169/1159=29, 427/3.0=28...(14) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.94 A increased from 4.65 A): 1 out of 6 assignments used, quality = 0.82: HA ARG 48 + HE21 GLN 91 OK 82 97 90 94 3.7-5.2 1996=82, 1995/1.7=66 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 7.4-7.8 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.9-9.2 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 9.0-10.0 HA2 GLY 110 - HE21 GLN 91 far 0 100 0 - 9.1-11.4 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 10.0-12.1 Violated in 2 structures by 0.01 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 91 + HE21 GLN 91 OK 97 100 100 97 4.3-4.7 5.5=73, 1858/1.7=70, ~1155=37, 1861/433=31 HA PHE 92 + HE21 GLN 91 OK 76 81 100 95 2.8-3.3 3232/1064=44, 435/433=38, 5.4/1859=34, 449/447=30...(8) HA GLN 59 - HE21 GLN 91 far 0 90 0 - 7.6-8.6 HA GLN 59 - HE21 GLN 391 far 0 90 0 - 8.0-8.7 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.2-8.9 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 8.8-9.8 HA PRO 112 - HE21 GLN 391 far 0 99 0 - 9.4-10.1 HA PHE 92 - HE21 GLN 391 far 0 81 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.61: HA ALA 95 + HE21 GLN 91 OK 61 95 65 100 5.0-5.8 2.1/1064=93, ~1719=80, ~1162=75, ~446=58...(6) HA CYS 49 - HE21 GLN 91 far 0 85 0 - 6.1-7.2 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.8-10.3 Violated in 11 structures by 0.10 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 5 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.8-3.0 421=99, 444/429=53, 422/430=37, 3246/4.0=35...(15) H LEU 62 - H PHE 92 far 0 81 0 - 7.1-8.0 H LEU 62 - H PHE 392 far 0 81 0 - 7.2-8.2 H GLN 64 - H PHE 392 far 0 96 0 - 9.0-9.7 H GLN 64 - H PHE 92 far 0 96 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.4-2.7 413=99, 1159/1169=33, 1158/4.0=33, 3.0/427=31...(14) H ALA 115 - H PHE 92 far 0 65 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.8-3.0 419=96, 429/444=52, 430/422=35, 4.5/440=34...(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 5 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 3.0-3.1 438=93, 3.6/435=42, 4.0/1176=35, 765/1178=35...(17) H LEU 62 - H GLY 94 far 0 81 0 - 6.6-7.7 HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.0-9.9 H GLN 64 - H GLY 94 far 0 96 0 - 9.1-10.7 H LEU 62 - H GLY 394 far 0 81 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.3-2.5 431=100, 2.9/450=51, 1177/2.9=34, 435/449=33...(15) H ALA 61 - H ALA 95 far 0 97 0 - 5.6-6.3 H ALA 61 - H ALA 395 far 0 97 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.2-4.2 4.5=100 H PHE 50 - H PHE 92 far 0 92 0 - 7.3-8.2 QD PHE 92 - H PHE 392 far 0 99 0 - 7.8-8.6 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.9-7.9 HE22 GLN 59 - H PHE 392 far 0 100 0 - 8.3-8.7 H LEU 96 - H PHE 92 far 0 71 0 - 8.7-9.1 HZ PHE 92 - H PHE 392 far 0 87 0 - 9.8-11.1 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 4 assignments used, quality = 0.97: QE PHE 47 + H PHE 92 OK 97 100 98 100 5.0-5.6 318/1170=86, 314/4.0=81, 3154/3158=60, 2310/2317=54...(11) HZ2 TRP 72 - H PHE 92 far 0 100 0 - 7.4-9.0 H GLU 67 - H PHE 392 far 0 81 0 - 8.9-10.1 H GLU 67 - H PHE 92 far 0 81 0 - 10.0-11.2 Violated in 4 structures by 0.01 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.38 A increased from 5.06 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 5.2-5.4 449/3.0=92, 445/4.5=80, 431/430=76, 1111/1728=71...(12) HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.0-9.9 HE21 GLN 59 - H PHE 392 far 0 100 0 - 8.3-9.2 Violated in 1 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.6-3.6 3.6=97, 3.0/413=55, 1861/430=24, 1863/421=23...(14) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.8 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.9-5.8 HA GLN 59 - H PHE 392 far 0 76 0 - 6.3-6.8 HB3 SER 111 - H PHE 92 far 0 92 0 - 7.3-8.2 HA GLN 59 - H PHE 92 far 0 76 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 5.41 A increased from 4.33 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 93 + H PHE 92 OK 100 100 100 100 5.3-5.4 2.9/421=95, 3.6/430=73, 1864/4.5=66, 6.4=60...(11) HA LEU 62 + H PHE 92 OK 67 73 98 94 5.0-5.5 3.9/2317=70, 2368/1170=43, 3222/5.4=29, 4167/1728=19...(8) HA2 GLY 94 - H PHE 92 far 0 100 0 - 6.4-6.6 HA LEU 62 - H PHE 392 far 0 73 0 - 7.4-9.1 HA LEU 84 - H PHE 92 far 0 99 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 92 + H PHE 92 OK 81 89 100 91 2.5-2.7 4.0=54, 444/421=37, 2.4/129=29, 3238/2317=17...(11) HD2 ARG 66 - H PHE 392 far 0 100 0 - 5.2-8.9 HD2 ARG 66 - H PHE 92 far 0 100 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 4.4-4.5 3.0/435=83, 419/422=76, 3.6/1861=58, 4.5/432=53...(16) 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 3 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.3-2.5 423=98, 450/2.9=50, 2.9/1177=34, 449/435=32...(15) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.0-5.6 HE21 GLN 59 - H GLY 394 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.93: QD PHE 92 + H GLY 94 OK 93 93 100 100 3.3-3.5 445/431=79, 3.7/435=64, 2.4/437=58, 107/3.6=58...(16) H LEU 96 - H GLY 94 far 0 100 0 - 5.0-5.4 HE22 GLN 59 - H GLY 394 far 0 87 0 - 7.2-8.1 QD PHE 92 - H GLY 394 far 0 93 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.57: HE21 GLN 91 + H GLY 94 OK 57 60 100 95 3.6-4.1 447/431=60, 1720/1177=48, 1859/1861=41, 6.7/430=28...(7) HE22 GLN 101 - H GLY 94 far 0 96 0 - 5.2-6.4 HE22 GLN 105 - H GLY 94 far 0 99 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.9-5.1 3.0/431=97, 2.1/1177=93, 6.3=58, ~450=57...(10) Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 1 out of 7 assignments used, quality = 0.92: HA PHE 92 + H GLY 94 OK 92 93 100 99 3.1-3.3 3.6/422=52, 449/431=49, 3.0/430=40, 3.7/432=38...(15) HA GLN 91 - H GLY 94 far 0 98 0 - 4.5-4.7 HA PRO 112 - H GLY 94 far 0 100 0 - 6.4-7.0 HA GLN 59 - H GLY 394 far 0 76 0 - 7.1-7.6 HA GLN 105 - H GLY 94 far 0 100 0 - 8.9-9.9 HB3 SER 111 - H GLY 94 far 0 92 0 - 9.2-9.7 HA GLN 59 - H GLY 94 far 0 76 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.9-2.9 2.9=100 HA LEU 93 - H GLY 94 far 0 96 0 - 3.4-3.5 HA LEU 62 - H GLY 94 far 0 89 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.92 A increased from 4.63 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 92 + H GLY 94 OK 100 100 100 100 4.5-4.6 3.0/435=86, 2.4/432=82, 444/422=80, 4.0/430=58...(14) HB2 CYS 49 - H GLY 94 far 0 85 0 - 8.8-9.7 HD2 ARG 66 - H GLY 394 far 0 97 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 3.0-3.1 422=99, 435/3.6=44, 1176/4.0=37, 1178/765=36...(16) H ALA 61 - H LEU 393 far 0 97 0 - 9.0-9.9 H ALA 61 - H LEU 93 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.70 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 4.4-4.6 431/422=80, 449/3.6=69, 445/4.6=63, 1865/2.9=58...(14) HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.0-8.1 HE21 GLN 59 - H LEU 393 far 0 99 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 3.1-3.4 2.4/444=75, 4.6=65, 107/2.9=60, 2.4/3246=53...(18) HE22 GLN 59 - H LEU 393 far 0 100 0 - 6.9-7.7 HZ PHE 92 - H LEU 93 far 0 71 0 - 7.2-7.5 H LEU 96 - H LEU 93 far 0 87 0 - 7.4-7.8 H PHE 50 - H LEU 93 far 0 78 0 - 7.8-8.6 QD PHE 92 - H LEU 393 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 6.8-7.3 HZ2 TRP 72 + H LEU 93 far 0 100 0 - 9.4-10.8 Violated in 20 structures by 2.09 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.93: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.5 3.6=100 HA GLN 91 - H LEU 93 far 0 98 0 - 4.0-4.3 HA PRO 112 - H LEU 93 far 0 100 0 - 4.5-5.2 HA GLN 59 - H LEU 393 far 0 76 0 - 6.1-6.8 HB3 SER 111 - H LEU 93 far 0 92 0 - 6.3-6.8 HA GLN 105 - H LEU 93 far 0 100 0 - 8.9-9.8 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 2.5-2.6 2.9=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.4-5.4 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 2 assignments used, quality = 0.97: HB2 PHE 92 + H LEU 93 OK 97 98 100 99 2.5-2.8 2.4/440=54, 3249=50, 429/421=47, 1.8/3246=46...(15) HD2 ARG 66 - H LEU 393 far 0 100 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.89: QD PHE 92 + H ALA 95 OK 89 93 100 95 2.7-3.0 1721/1111=45, 3.7/449=33, 432/431=31, ~1722=20...(14) H LEU 96 - H ALA 95 far 0 100 0 - 3.6-3.8 HE22 GLN 59 - H ALA 395 far 0 87 0 - 6.1-7.0 QD PHE 92 - H ALA 395 far 0 93 0 - 7.1-7.7 HE22 GLN 59 - H ALA 95 far 0 87 0 - 9.6-10.3 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 = 1.00: HE22 GLN 91 + H ALA 95 OK 100 100 100 100 3.6-3.9 1.7/447=87, 1719/1111=83, ~1064=56, ~1720=53...(8) Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.60: HE21 GLN 91 + H ALA 95 OK 60 60 100 100 3.5-4.2 1.7/446=73, 1720/1111=66, 433/431=64, ~1719=55...(9) HE22 GLN 101 - H ALA 95 far 0 96 0 - 4.9-6.5 HE22 GLN 105 - H ALA 95 far 0 99 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.7-2.8 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.9-8.8 HA ALA 95 - H ALA 395 far 0 95 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 99 99 100 99 2.7-2.9 3.7/445=57, 435/431=56, 3232/2.9=55, 3241=53...(13) HA PRO 112 - H ALA 95 far 0 99 0 - 6.2-6.7 HA GLN 91 - H ALA 95 far 0 89 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.99: HA2 GLY 94 + H ALA 95 OK 99 99 100 99 2.7-2.9 3.4=94, 2.9/431=56, 4.9/1111=29, ~1177=17...(13) HA3 GLY 94 - H ALA 95 far 0 73 0 - 3.5-3.6 HA LEU 93 - H ALA 95 far 0 96 0 - 4.5-4.8 HA LEU 62 - H ALA 95 far 0 89 0 - 4.7-5.6 HA LEU 62 - H ALA 395 far 0 89 0 - 8.9-10.5 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 11 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.6-2.7 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.3-6.5 QA GLY 127 - H GLN 101 far 0 70 0 - 6.7-16.6 HA GLN 105 - H GLN 101 far 0 58 0 - 7.8-8.6 HA ALA 116 - H GLN 101 far 0 56 0 - 8.2-8.8 HA GLN 59 - H LEU 389 far 0 99 0 - 8.3-9.2 HA GLN 82 - H LEU 89 far 0 100 0 - 8.9-10.6 HA ALA 115 - H GLN 101 far 0 78 0 - 8.9-9.7 QA GLY 106 - H GLN 101 far 0 87 0 - 9.1-9.7 QA GLY 127 - H GLN 401 far 0 70 0 - 9.3-23.7 QA GLY 121 - H GLN 101 far 0 51 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.89: HE21 GLN 101 + H LEU 96 OK 89 100 100 90 2.3-3.1 455/461=37, 1200/3.8=30, 1198/3.8=30, 1194/1183=29...(7) H ALA 95 - H LEU 96 far 0 100 0 - 3.6-3.8 HE21 GLN 59 - H LEU 396 far 0 100 0 - 5.6-6.1 H GLY 57 - H LEU 96 far 0 100 0 - 6.8-7.7 HE21 GLN 59 - H LEU 96 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.6-3.9 224/454=84, 466=80, 3.6/3438=67, 3.0/2032=52...(11) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 6 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.2-2.3 231=94, 3495/3494=27, 3532/1134=25, 237/3493=23...(17) H ARG 103 - H GLN 101 far 0 97 0 - 4.0-4.7 QE PHE 47 - H LEU 89 far 0 87 0 - 5.4-6.3 H GLU 67 - H LEU 389 far 0 64 0 - 5.7-6.9 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 5.8-6.9 QE PHE 47 - H LEU 389 far 0 87 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.87: HA3 GLY 94 + HE21 GLN 101 OK 87 90 100 96 2.4-2.9 456/1.7=68, 461/452=44, 3307=37, ~3302=32...(9) HA2 GLY 94 - HE21 GLN 101 far 0 92 0 - 3.7-4.3 HA LEU 93 - HE21 GLN 101 far 0 83 0 - 4.3-6.6 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 8.7-10.2 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.86: HA3 GLY 94 + HE22 GLN 101 OK 86 90 100 96 2.7-3.5 455/1.7=79, 3306=48, 1.8/3302=46, 3340/1206=19 HA2 GLY 94 - HE22 GLN 101 far 0 92 0 - 4.2-4.7 HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.8-7.7 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.7-3.0 467=99, 1134/1213=52, 3531/1214=47, 1793/2.9=42...(19) H GLY 127 - H ALA 102 far 0 96 0 - 5.5-17.8 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.6-3.0 230=98, 242/2.9=58, 3522/3.6=31, 3583/1211=20...(16) H ILE 100 - H ALA 102 far 0 100 0 - 3.7-4.1 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.4-2.6 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 1 assignment used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.75: HA3 GLY 94 + H LEU 96 OK 75 90 98 85 3.6-4.0 455/452=60, 3340/3.8=37, 6.5=22, 8.4/1189=10...(6) HA2 GLY 94 - H LEU 96 far 0 92 0 - 4.0-4.4 HA LEU 93 - H LEU 96 far 0 83 0 - 6.2-6.7 HA LEU 62 - H LEU 96 far 0 98 0 - 7.6-8.5 Violated in 2 structures by 0.02 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 + H LEU 96 far 0 100 0 - 5.8-6.2 Violated in 20 structures by 1.21 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.6-4.7 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.4 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.5-7.1 HA ARG 103 - H GLU 99 far 0 68 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.9-3.9 2.5/1190=85, 5.6=66, 1.8/3444=64, 3398/6.5=32...(8) QA GLY 128 - H GLU 99 far 3 100 3 - 4.2-19.7 HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.4-5.6 HA GLU 54 - H GLU 99 far 0 99 0 - 6.3-7.3 QA GLY 128 - H GLU 399 far 0 100 0 - 6.8-24.6 HD2 PRO 126 - H GLU 99 far 0 90 0 - 8.2-18.4 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.6-3.9 453=100, 454/224=91, 3438/3.6=75, 2032/3.0=63...(11) H GLY 127 - H GLU 99 far 0 100 0 - 6.8-19.6 H GLY 127 - H GLU 399 far 0 100 0 - 9.5-24.1 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.7-3.0 457=93, 1213/1134=50, 1214/4.0=43, 2.9/1793=39...(19) H GLY 106 - H GLN 101 far 0 78 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + H GLN 101 far 0 100 0 - 6.0-6.2 QD PHE 92 + H LEU 89 far 0 77 0 - 6.4-7.1 HE22 GLN 59 + H GLN 401 far 0 87 0 - 6.5-8.4 QD PHE 92 + H GLN 101 far 0 93 0 - 8.6-9.1 Violated in 20 structures by 0.69 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.42 A increased from 3.53 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 4.1-4.3 3438=100, 3435/454=56, 3437/467=51, 3.6/453=51...(16) HA LEU 86 + H LEU 89 OK 20 51 43 94 3.2-5.1 3.6/366=45, 408/404=44, 3088=36, 1886/3.9=36...(8) HA GLU 99 - H GLN 101 far 0 96 0 - 5.0-5.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.9-7.4 HA LEU 118 - H GLN 101 far 0 60 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.40 A increased from 4.14 A): 1 out of 12 assignments used, quality = 0.50: HD3 PRO 112 + H LEU 89 OK 50 51 100 97 3.4-4.5 2.3/3811=57, 2.3/3813=53, 411/404=46, 4202/4.1=32...(7) HA ARG 66 - H LEU 389 far 2 64 3 - 4.2-6.5 HA LEU 84 - H LEU 89 far 0 74 0 - 4.8-6.9 HA VAL 104 - H GLN 101 far 0 87 0 - 6.7-7.5 HA LEU 62 - H LEU 389 far 0 87 0 - 7.6-9.3 HA3 GLY 94 - H GLN 101 far 0 98 0 - 7.7-8.0 HA ARG 66 - H LEU 89 far 0 64 0 - 7.8-9.2 HA LEU 62 - H LEU 89 far 0 87 0 - 8.1-9.0 HA GLU 113 - H LEU 89 far 0 68 0 - 8.2-9.1 HA LEU 93 - H LEU 89 far 0 51 0 - 8.5-9.0 HA LEU 93 - H GLN 101 far 0 65 0 - 8.8-9.3 HA2 GLY 94 - H GLN 101 far 0 78 0 - 9.1-9.4 Violated in 1 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; 5.43 A increased from 5.11 A): 1 out of 4 assignments used, quality = 0.77: HD2 ARG 66 + H LEU 389 OK 77 97 85 94 2.1-5.7 3150/4.3=62, 3185/3198=60, 3168/2.9=36, 2.5/1137=23...(6) HB2 PHE 92 - H LEU 89 far 7 100 8 - 5.2-6.0 HD2 ARG 66 - H LEU 89 far 0 97 0 - 8.0-12.4 HA CYS 69 - H LEU 89 far 0 90 0 - 8.3-10.4 Violated in 3 structures by 0.02 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=100 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.7-8.2 HA PHE 92 - H LEU 89 far 0 83 0 - 6.8-7.3 HA PRO 112 - H LEU 89 far 0 62 0 - 6.9-7.7 HA GLN 105 - H GLN 101 far 0 63 0 - 7.8-8.6 QA GLY 121 - H GLN 101 far 0 71 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.8-4.9 3523=100, 3.0/1197=88, 656/1194=88, 4089/3.5=82...(12) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.50 A increased from 4.72 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 0 100 0 - 5.7-5.9 HA PHE 50 + HE21 GLN 101 far 0 78 0 - 7.8-8.4 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 9.5-9.7 Violated in 20 structures by 0.19 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 101 + HE22 GLN 101 far 2 96 3 - 4.6-6.0 HD3 PRO 109 + HE22 GLN 101 far 0 68 0 - 8.6-10.1 Violated in 19 structures by 0.36 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.62: HA PRO 98 + HE22 GLN 101 OK 62 100 65 95 5.4-5.7 3433/5.8=45, 3438/6.7=44, 3437/6.8=40, 3448/7.4=35...(7) HA PHE 50 - HE22 GLN 101 far 0 78 0 - 7.6-8.2 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.5-10.0 Violated in 17 structures by 0.07 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.9-6.5 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 6.7-9.2 H GLY 57 - HE22 GLN 101 far 0 99 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 3.8-5.5 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.50 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.97: H GLN 101 + HE21 GLN 101 OK 97 100 98 100 5.4-5.5 1135/1197=91, 1134/4.5=86, 4109/1194=82, 4105/3.5=78...(14) H GLN 59 - HE21 GLN 401 far 0 96 0 - 7.6-9.7 H ALA 116 - HE21 GLN 101 far 0 100 0 - 8.5-10.8 Violated in 15 structures by 0.03 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 0 out of 3 assignments used, quality = 0.00: H GLN 101 + HE22 GLN 101 far 2 100 3 - 5.1-6.5 H GLN 59 + HE22 GLN 401 far 0 96 0 - 9.0-11.4 H ALA 116 + HE22 GLN 101 far 0 100 0 - 10.0-12.4 Violated in 19 structures by 0.85 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.9-6.2 HA HIS 51 + H ALA 102 far 0 92 0 - 9.9-10.8 Violated in 20 structures by 1.78 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.8 2.9=100 HA PRO 98 + H ALA 102 OK 63 83 93 83 2.7-3.3 3438/467=24, 3437=24, 3448/2.9=22, ~1796=19...(10) HA GLU 99 - H ALA 102 far 0 97 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 98 2.4-2.7 239/3.6=42, 226=39, 495/637=32, 3568/3569=29...(17) H ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.2 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 9.1-10.2 QE PHE 47 - H GLU 41 far 0 85 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.9-2.5 491=99, 1233/4.0=50, 1232/4.5=40, 529/4.8=27...(9) HE21 GLN 107 - H ARG 108 far 2 73 3 - 3.6-5.0 H SER 111 - H ARG 108 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 2.1-3.3 489/1.7=78, 3588/2.3=66, 3571=57, 3941/3919=44...(14) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.9-2.4 488/1.7=75, 3588/2.3=64, 3573=49, 3.0/1238=47...(16) HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 9.3-10.9 HD3 PRO 58 - HE21 GLN 407 far 0 81 0 - 9.8-11.2 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 = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 94 2.4-2.8 4.7=59, 4.6/509=29, 524/528=29, 5.6/1235=27...(9) H ALA 102 - H GLN 107 far 0 99 0 - 8.5-9.3 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 = 0.96: H ARG 108 + H GLN 107 OK 96 99 100 97 1.9-2.5 487=81, 4.0/1233=44, 4.5/1232=34, 4.8/529=23...(9) 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 2.4-2.8 4.7=100 HE21 GLN 107 + H GLY 106 OK 65 73 95 94 2.9-5.0 ~503=54, 506/2.5=47, 6.6/490=35, 508/5.9=26...(7) 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 2.4-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.8 637=100, 3.2/1219=44, 728/3577=35, 486/495=33...(16) H ALA 115 - H GLN 105 far 0 73 0 - 8.9-10.4 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 = 0.84: H ARG 103 + H GLN 105 OK 84 87 98 100 3.7-4.1 486/637=73, 3.6/513=54, 3583/1219=47, 1794/1218=41...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.3-8.0 Violated in 3 structures by 0.01 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.5-4.8 1591=92, 1587/4.0=72, 1588/2.3=70, 497/1.7=59...(8) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 6.0-7.3 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 9.3-10.3 Violated in 2 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 102 + HE22 GLN 105 OK 91 98 93 100 4.6-5.6 496/1.7=92, 1587/4.0=85, 1588/2.3=85, ~1223=62...(9) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 6.3-7.9 Violated in 3 structures by 0.01 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 3.1-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 2.9=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 - 7.9-8.8 Violated in 20 structures by 4.99 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.60: HA GLN 105 + H ARG 108 OK 60 95 98 65 2.8-3.8 3632/4.2=47, 6.9/491=22, 3.3/1245=14 QA GLY 127 - H ARG 108 far 0 85 0 - 7.1-16.8 HB3 SER 111 - H ARG 108 far 0 99 0 - 8.6-10.1 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 = 0.66: HD2 PRO 109 + H ARG 108 OK 66 78 100 85 2.1-2.6 4.8=54, 2.3/1247=41, 3940/1251=31, 3707/491=14 Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.95: QA GLY 106 + HE22 GLN 107 OK 95 100 98 98 3.0-4.6 506/1.7=67, ~1232=57, 5.2/512=36, ~3624=27...(9) QA GLY 127 - HE22 GLN 107 far 13 87 15 - 2.8-12.8 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 5.7-6.9 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 6.2-8.0 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.9-8.0 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 9.4-10.7 Violated in 2 structures by 0.01 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.36 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.89: HA GLN 107 + HE22 GLN 107 OK 89 99 90 100 4.8-5.6 5.3=100 HA LEU 122 - HE22 GLN 107 far 0 76 0 - 5.6-7.3 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 7.2-8.0 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.5-11.1 Violated in 3 structures by 0.02 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; 5.25 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.99: QA GLY 106 + HE21 GLN 107 OK 99 100 100 100 3.4-5.2 503/1.7=89, ~1232=68, 4.4/508=57, 7.3/489=34...(11) HA GLN 105 - HE21 GLN 107 poor 20 89 23 - 4.3-6.6 QA GLY 127 - HE21 GLN 107 far 7 97 8 - 4.3-13.3 HA ALA 115 - HE21 GLN 107 far 2 83 3 - 5.3-6.5 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.5-8.1 Violated in 2 structures by 0.01 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.50 A increased from 4.83 A): 2 out of 2 assignments used, quality = 0.94: HA LEU 118 + HE21 GLN 107 OK 83 99 85 99 4.3-6.1 887/3915=88, 3.0/1239=80, 3.9/3920=40, 3578/1240=17 HA ARG 103 + HE21 GLN 107 OK 63 100 70 90 4.7-6.2 5.3/489=59, 4.5/1240=38, 6.5/1238=36, ~1243=25...(6) Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 5.07 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 107 + HE21 GLN 107 OK 96 99 98 99 4.2-5.1 5.3=87, ~1232=59, 4.4/506=51, ~3624=27...(9) HA ARG 108 - HE21 GLN 107 far 0 87 0 - 5.6-7.0 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 6.4-8.6 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.3-12.1 Violated in 1 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 4.0-4.6 3.6/528=74, 3.5/1235=74, 4.6/490=63, 1216/6.2=49...(8) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.90: H GLN 105 + HE22 GLN 107 OK 90 92 100 97 4.5-5.5 3.6/488=80, 5.2/503=56, 3.5/3579=34, 4.4/1243=31...(6) Violated in 1 structures by 0.00 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.5-4.1 1594=82, 1587/1216=70, 3.6/495=52, 2.1/1218=49...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 7.0-7.6 HA GLU 99 - H GLN 105 far 0 97 0 - 8.8-9.3 Violated in 2 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.3-4.6 QA GLY 127 - H GLN 105 far 0 97 0 - 5.7-16.8 QA GLY 121 - H GLN 105 far 0 100 0 - 9.9-11.2 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 5 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 8.2-9.1 HA2 GLY 110 - H GLN 105 far 0 87 0 - 8.4-10.6 HD2 PRO 126 - H GLN 105 far 0 81 0 - 9.8-18.1 HD2 PRO 97 - H GLN 105 far 0 89 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.4-4.1 738/637=66, 3501/1219=62, 3598/3577=50, 244/495=39...(7) HD3 PRO 109 - H GLN 105 far 0 85 0 - 4.5-5.5 Violated in 1 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 99 2.3-4.6 460/2.3=82, 5.4=75, ~1215=52, ~3605=51...(6) QA GLY 127 - HE21 GLN 105 far 0 68 0 - 7.4-18.7 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.8-9.2 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.7-12.2 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.9-11.5 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 7 99 8 - 4.8-9.7 Violated in 20 structures by 2.24 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.0-4.5 5.4=100 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 8.5-9.4 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 8.8-19.8 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 9.3-10.1 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.6-11.0 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 93 - HE22 GLN 105 poor 19 97 23 88 5.3-6.3 881/1231=73, 3.9/1230=57 HA2 GLY 94 - HE22 GLN 105 far 0 92 0 - 6.0-7.3 Violated in 11 structures by 0.06 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.86: HA ALA 102 + H GLY 106 OK 86 98 88 100 4.9-5.6 1587/4.0=84, 513/4.6=71, 1588/4.7=59, 1586/5.6=51...(7) HA PRO 98 - H GLY 106 far 0 83 0 - 9.0-9.8 Violated in 5 structures by 0.03 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 5.1-16.6 QA GLY 121 - H GLY 106 far 0 100 0 - 9.8-11.4 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 4 assignments used, quality = 0.83: HA VAL 104 + H GLY 106 OK 83 85 100 98 3.6-4.1 528/490=76, 6.8=49, 6.1/4108=44, 3588/6.9=32...(7) QA GLY 128 - H GLY 106 far 6 78 8 - 5.2-15.9 HA2 GLY 110 - H GLY 106 far 0 100 0 - 9.8-11.1 HD2 PRO 126 - H GLY 106 far 0 99 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-4.8 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 7.3-8.2 Violated in 20 structures by 3.72 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.83: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 HA GLN 105 - H GLN 107 far 2 100 3 - 3.5-4.4 QA GLY 127 - H GLN 107 far 0 100 0 - 5.2-15.7 QA GLY 121 - H GLN 107 far 0 100 0 - 9.3-10.5 HB3 SER 111 - H GLN 107 far 0 78 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 3.3-3.9 2.3/1235=68, 3.6/509=41, 3588/1232=40, 524/490=35...(9) QA GLY 128 - H GLN 107 far 0 78 0 - 5.5-14.5 HA2 GLY 110 - H GLN 107 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.91: HD3 PRO 109 + H GLN 107 OK 91 97 98 96 3.7-4.9 4.8/491=61, 3616/3.3=55, 1.8/3707=36, 7.2/1232=30...(8) Violated in 2 structures by 0.01 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 + H GLN 107 far 15 87 18 - 3.9-7.8 Violated in 16 structures by 1.44 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.90: H VAL 119 + H LEU 118 OK 90 100 100 90 2.4-2.8 3969/4239=27, 1310/4.0=26, 4.6=24, 1311/4.0=21...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.7-3.0 599=100, 807/1312=42, 806/3979=35, 805/3967=34...(13) H ALA 55 - H VAL 419 far 0 98 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.98: H ALA 116 + H ALA 117 OK 98 100 100 98 2.8-3.1 631=85, 2.9/1294=51, 1693/1695=27, ~3897=14...(13) H GLN 59 - H ALA 417 far 0 85 0 - 5.4-5.7 H GLY 127 - H ALA 117 far 0 85 0 - 9.3-18.9 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 = 0.91: H GLU 114 + H ALA 115 OK 91 100 100 91 2.2-2.5 1277/1282=40, 1689/2.9=26, 535/564=26, 4.7=25...(12) H LEU 118 - H ALA 115 far 0 100 0 - 4.9-5.2 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 2.1-2.4 536=86, 564/534=38, 1268/4.2=35, 1269/1280=33...(19) H GLY 110 - H GLU 114 far 0 100 0 - 6.5-7.1 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 2.1-2.4 535=99, 534/564=43, 4.2/1268=40, 1280/1269=37...(20) H LEU 118 - H GLU 113 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.98: H GLY 110 + H SER 111 OK 98 100 100 98 2.3-2.9 538=81, 4.0/1261=32, 3.6/553=26, 4.0/3702=23...(14) H GLU 113 - H SER 111 far 0 99 0 - 4.6-4.9 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 2.3-2.9 537=99, 1261/4.0=37, 553/3.6=30, 3702/4.0=26...(14) H GLN 107 - H GLY 110 far 0 92 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + H GLY 110 far 0 100 0 - 6.5-7.1 H LEU 118 + H GLY 110 far 0 98 0 - 8.1-8.6 Violated in 20 structures by 1.48 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + H GLY 110 OK 95 95 100 100 4.8-5.3 566/537=84, 1283/4.0=82, 573/3.6=64, 3870/1252=57...(10) H GLN 91 - H GLY 110 far 0 90 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 4.5-4.8 563=100, 534/566=85, 572/3.0=65, 3869/1259=65...(11) H LEU 118 - H SER 111 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.3-3.7 566=100, 1284/1263=57, 1283/1261=52, 534/563=49...(13) H GLN 91 - H SER 111 far 0 73 0 - 6.0-7.0 H VAL 104 - H SER 111 far 0 73 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.4-3.8 564=100, 534/535=83, 2.9/1270=59, 565/544=54...(15) H GLN 91 - H GLU 113 far 0 73 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.3-4.7 634=95, 565/564=76, 2.9/1271=65, 982/1270=64...(12) H LEU 89 - H GLU 113 far 0 100 0 - 6.5-7.2 H GLN 59 - H GLU 413 far 0 85 0 - 6.8-7.2 H LEU 68 - H GLU 413 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 3.6-3.7 3.0/550=74, 3732/549=68, 3.0/3725=62, 572/535=51...(10) Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-4.1 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.2-7.8 HA LEU 62 - H GLU 413 far 0 83 0 - 8.2-9.0 HD3 PRO 58 - H GLU 413 far 0 93 0 - 8.8-9.4 HA ARG 66 - H GLU 413 far 0 100 0 - 9.1-10.9 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 3.3-3.4 3.5=100 HB3 SER 111 + H GLU 113 OK 50 92 55 98 2.7-4.2 1.8/550=72, 3725=52, 3.0/545=46, 3733/549=37...(10) HA GLN 59 - H GLU 413 far 0 76 0 - 5.4-5.7 HA PHE 92 - H GLU 113 far 0 93 0 - 8.1-8.3 HA GLN 91 - H GLU 113 far 0 98 0 - 9.6-10.2 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 4 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.7-3.1 2.3/3812=43, 3815=42, 3763/550=40, 3732/545=39...(12) HA ALA 63 - H GLU 413 far 0 71 0 - 4.0-4.9 HA GLN 64 - H GLU 413 far 0 99 0 - 6.4-7.5 HA PHE 50 - H GLU 413 far 0 92 0 - 9.9-11.9 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 2 assignments used, quality = 0.98: HB2 SER 111 + H GLU 113 OK 98 100 100 98 2.3-4.0 3736=69, 1.8/3725=56, 3.0/545=48, 3763/549=46...(9) HA ALA 61 - H GLU 413 far 0 100 0 - 8.7-9.3 Violated in 2 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 4.3-4.7 2.3/1261=91, 3.6/537=83, 2.3/3702=71, 3.8/1262=58...(10) HA ALA 95 - H SER 111 far 0 73 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 4.16 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.7-4.1 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 6.1-7.4 HA GLN 107 - H SER 111 far 0 90 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 6.6-7.0 HA ALA 63 + H SER 411 far 0 85 0 - 7.8-8.1 HA GLU 85 + H SER 111 far 0 98 0 - 8.8-10.2 HA LEU 96 + H SER 111 far 0 90 0 - 10.0-10.9 Violated in 20 structures by 2.20 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.9-3.4 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.6-4.7 HA GLN 105 - H SER 111 far 0 83 0 - 7.0-8.6 HA PHE 92 - H SER 111 far 0 100 0 - 7.1-7.7 HA GLN 91 - H SER 111 far 0 73 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 2.8-3.6 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.3-4.5 HA GLU 113 - H SER 111 far 0 87 0 - 7.2-7.4 HA3 GLY 94 - H SER 111 far 0 63 0 - 8.0-8.8 HA VAL 104 - H SER 111 far 0 85 0 - 8.1-9.4 HD3 PRO 58 - H SER 411 far 0 100 0 - 9.4-10.4 HA ARG 48 - H SER 111 far 0 87 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.49 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.8-5.4 3.0/537=98, 6.4=63, 3732/7.8=31, 3730/7.8=31 Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.8 2.9=100 HA ARG 108 - H GLY 110 far 0 85 0 - 3.7-4.9 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.7-6.5 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 6 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.3-2.9 2.9=100 HA VAL 104 - H GLY 110 far 0 85 0 - 6.5-7.9 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.6-7.1 HA3 GLY 94 - H GLY 110 far 0 63 0 - 7.6-8.5 HA GLU 113 - H GLY 110 far 0 87 0 - 9.5-9.9 HA ARG 48 - H GLY 110 far 0 87 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.90 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 4.5-4.8 541=94, 566/534=83, 3.0/572=63, 3863/3864=62...(11) Violated in 0 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.4-3.8 543=80, 535/534=74, 1270/2.9=51, 544/565=47...(15) H GLY 110 - H ALA 115 far 0 97 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.9-3.1 630=87, 982/2.9=50, 2.9/1285=28, 544/564=21...(13) H GLN 59 - H ALA 415 far 0 85 0 - 6.4-6.7 H LEU 89 - H ALA 115 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.3-3.7 542=86, 1263/1284=52, 1261/1283=48, 563/534=44...(13) H GLN 107 - H ALA 115 far 0 99 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 113 + H ALA 115 far 0 100 0 - 4.8-5.1 HD3 PRO 112 + H ALA 115 far 0 100 0 - 5.7-6.1 HA2 GLY 110 + H ALA 115 far 0 87 0 - 6.1-6.8 HA VAL 104 + H ALA 115 far 0 100 0 - 7.6-8.6 HD3 PRO 58 + H ALA 415 far 0 93 0 - 7.7-8.1 Violated in 20 structures by 0.54 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 7.5-8.1 HD2 PRO 58 - H ALA 415 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.8 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.5-5.6 HA GLN 59 - H ALA 415 far 0 99 0 - 6.2-6.5 HA LEU 89 - H ALA 115 far 0 93 0 - 6.4-7.4 HA GLN 105 - H ALA 115 far 0 73 0 - 8.1-9.8 QA GLY 121 - H ALA 115 far 0 65 0 - 9.7-10.7 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 4 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.9-2.9 3.0=100 HA ALA 63 - H GLU 414 far 0 100 0 - 6.4-7.1 HA GLN 64 - H GLU 414 far 0 76 0 - 8.6-9.1 HA GLU 85 - H GLU 114 far 0 73 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.6-6.0 HA2 GLY 110 - H GLU 114 far 0 71 0 - 7.2-7.7 HD3 PRO 58 - H GLU 414 far 0 81 0 - 8.9-9.4 HA VAL 104 - H GLU 114 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 114 OK 99 100 100 99 4.5-4.9 545/535=73, 3.0/563=72, 4.8/3803=42, ~3738=36...(10) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.2-5.3 2.3/1283=99, 2.3/3704=91, 3856/1282=75, ~1683=64...(14) Violated in 1 structures by 0.00 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.99 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.91: H LEU 118 + H ALA 117 OK 91 100 100 91 2.5-2.9 1694/1695=54, 4.6=28, 3912/1293=25, 1305/1297=22...(12) H GLU 114 - H ALA 117 far 0 98 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 113 + H ALA 117 far 0 71 0 - 5.0-5.6 HD3 PRO 58 + H ALA 417 far 0 99 0 - 5.0-5.6 HA VAL 104 + H ALA 117 far 0 68 0 - 8.0-8.8 QA GLY 128 + H ALA 117 far 0 92 0 - 8.3-17.0 HD3 PRO 112 + H ALA 117 far 0 89 0 - 9.2-9.5 HA GLU 54 + H ALA 417 far 0 99 0 - 9.6-10.7 Violated in 20 structures by 0.43 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.5-3.6 3.6=100 HA ALA 115 - H ALA 117 far 0 73 0 - 3.9-4.8 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 5 assignments used, quality = 0.45: HA GLU 114 + H ALA 117 OK 45 73 100 61 3.4-3.7 2062/1296=34, 3882/1297=19, 6.9/533=16, 7.3/1294=13 HD2 PRO 58 - H ALA 417 far 0 83 0 - 6.7-7.4 HA TYR 52 - H ALA 417 far 0 97 0 - 8.2-9.3 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.9-9.2 HA ALA 63 - H ALA 417 far 0 97 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 3.0=100 HA2 GLY 57 - H ALA 417 far 0 81 0 - 4.2-5.2 HA GLU 60 - H ALA 417 far 0 99 0 - 5.3-6.3 HA THR 56 - H ALA 417 far 0 73 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.84: H ARG 44 + H ALA 42 OK 84 87 100 97 3.9-4.5 160/3.6=67, 121/4.6=55, 716/5.8=41, 6.0/700=40...(6) Violated in 1 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.8 2.9=100 HA2 GLY 39 - H ALA 42 far 0 97 0 - 4.1-5.3 HA ALA 43 - H ALA 42 far 0 100 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 92 + H VAL 119 far 0 99 0 - 6.5-7.2 Violated in 20 structures by 1.96 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.76: HA ALA 116 + H VAL 119 OK 76 87 100 88 3.1-3.7 3883/3969=44, 2.1/1660=40, 3960/3967=31, 4121/531=20...(6) HA ALA 115 - H VAL 119 far 0 99 0 - 3.9-4.9 QA GLY 127 - H VAL 119 far 0 71 0 - 7.8-15.1 HA GLN 59 - H VAL 419 far 0 95 0 - 7.8-8.2 QA GLY 106 - H VAL 119 far 0 98 0 - 9.3-10.5 Violated in 1 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 4.4-5.9 HA ARG 103 - H VAL 119 far 0 71 0 - 8.4-9.9 HA GLU 60 - H VAL 419 far 0 90 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.97: HA ALA 115 + H LEU 118 OK 97 99 100 97 3.1-3.6 3895=63, 3942/3921=49, 3937/1305=46, 3888/3912=42...(9) HA ALA 116 - H LEU 118 far 0 87 0 - 3.9-4.4 QA GLY 127 - H ARG 123 far 0 27 0 - 6.3-11.7 QA GLY 127 - H LEU 118 far 0 71 0 - 7.1-16.6 HA ALA 116 - H ARG 123 far 0 35 0 - 7.9-8.8 HA GLN 59 - H LEU 418 far 0 95 0 - 8.1-8.6 HA ALA 115 - H ARG 123 far 0 45 0 - 9.5-10.8 QA GLY 106 - H LEU 118 far 0 98 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 10 100 10 - 3.7-11.8 QA GLY 106 - H GLY 127 far 0 65 0 - 6.0-15.7 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 = 0.89: H ARG 124 + H GLU 125 OK 89 99 95 94 1.9-4.0 590=68, 1337/1334=53, 1338/4.3=36, 6.9/1332=17...(7) Violated in 1 structures by 0.01 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.9-4.0 589=99, 1334/1337=67, 4.3/1338=46, 1332/6.9=24...(7) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 4.31 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.96: H ARG 123 + H ARG 124 OK 96 96 100 100 2.3-4.3 609=95, 1300/4.0=54, 3565/5.3=38, 3563/5.3=35...(15) H LEU 118 - H ARG 124 far 0 89 0 - 9.3-11.3 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 2.6-2.9 617=82, 597/594=29, 3.6/614=29, 1318/1324=26...(15) H VAL 104 - H LEU 122 far 0 100 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.2-2.5 603=75, 3985/2.9=34, 1301/4.0=31, 3989/1324=26...(15) H LEU 118 - H LEU 122 far 0 89 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-4.2 597/592=82, 3.0/614=67, 3.6/616=62, 3614/2.5=61...(10) H ALA 55 - H LEU 422 far 0 98 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.5-2.8 597=100, 1496/1495=43, 1494/1493=41, 594/592=36...(14) H ALA 55 - H GLY 421 far 0 98 0 - 8.4-9.8 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 2.5-2.8 596=79, 1495/1496=36, 1493/1494=35, 592/594=30...(12) H VAL 104 - H ASP 120 far 0 100 0 - 7.3-8.9 H ALA 115 - H ASP 120 far 0 73 0 - 8.3-9.0 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 = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.7-3.0 532=91, 3969/807=39, 3979/806=33, 3967/805=32...(12) 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 6 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD3 PRO 98 - H ALA 55 far 0 100 0 - 5.2-6.0 HD2 PRO 126 - H ALA 355 far 0 90 0 - 7.3-18.4 QA GLY 128 - H ALA 355 far 0 100 0 - 7.4-20.3 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.8-8.8 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 55 far 0 68 0 - 5.8-6.7 HA HIS 51 + H ALA 55 far 0 92 0 - 9.8-10.5 Violated in 20 structures by 2.22 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-2.5 593=96, 2.9/3985=48, 4.0/1301=39, 1327/4.6=28...(15) H LEU 122 - H LEU 118 far 0 46 0 - 5.5-6.6 HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.7-6.5 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.71 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 124 + H GLU 125 OK 97 97 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=100 HA GLU 54 - H GLU 425 far 0 57 0 - 6.8-13.1 HA VAL 104 - H GLU 125 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.78: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA ARG 123 + H ARG 124 OK 31 93 35 96 2.2-3.6 3.6=81, 3.0/609=37, 1232/5.3=22, 4034/5.3=21...(9) Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 4.24 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.92: H ARG 124 + H ARG 123 OK 92 99 93 100 2.3-4.3 591=90, 4.0/1300=54, 5.3/3565=35, 5.3/3563=32...(14) H ARG 108 - H LEU 118 far 0 43 0 - 8.0-9.4 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-11.3 Violated in 1 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 3.0-3.6 4031/3.4=56, 614/593=54, 4027/612=48, 4035/4044=41...(9) HA GLU 125 - H ARG 123 far 0 85 0 - 5.9-7.9 HA ASP 120 - H LEU 118 far 0 45 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 1 out of 8 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.5-2.9 3.0=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.5 HA LEU 122 - H LEU 118 far 0 46 0 - 7.9-9.0 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.5-10.1 HA GLN 107 - H LEU 118 far 0 37 0 - 9.0-10.3 HA ARG 123 - H LEU 118 far 0 38 0 - 9.0-10.9 HA ARG 108 - H LEU 118 far 0 46 0 - 9.1-10.3 HB THR 56 - H LEU 418 far 0 32 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.7-4.5 2.3/1300=81, 2.5/3565=74, 1235/3.0=71, 4041=71...(16) QD ARG 123 - H LEU 118 far 0 45 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.1 HA GLN 107 - H LEU 122 far 0 98 0 - 9.9-12.5 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 = 0.90: HA ASP 120 + H LEU 122 OK 90 100 90 100 3.7-4.6 3.6/592=74, 3.0/594=61, 610/593=61, 3.0/1323=45...(17) HA GLU 125 - H LEU 122 far 0 68 0 - 5.5-9.0 Violated in 4 structures by 0.02 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.2-12.4 HA ALA 115 - H LEU 122 far 0 63 0 - 7.9-9.3 QA GLY 106 - H LEU 122 far 0 95 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.20 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 3.5-4.2 3963=69, 4006/3995=64, 4002/1324=54, 3.6/594=49...(12) Violated in 1 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 2.6-2.9 592=100, 594/597=34, 614/3.6=33, 1324/1318=31...(15) HE21 GLN 59 - H GLY 421 far 0 60 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 118 + H GLY 121 OK 94 99 100 95 3.2-3.6 1857=65, 4004/1318=28, 4.5/1320=28, 5.3/621=23...(10) HA2 GLY 57 - H GLY 421 far 0 99 0 - 5.9-7.0 HA ARG 103 - H GLY 121 far 0 87 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 4.4-14.7 HA ALA 115 - H GLY 121 far 0 83 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.3-5.1 3.6/597=88, 616/592=79, 3.2/1321=59, 5.3/619=56...(15) Violated in 2 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.80 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 116 + H ASP 120 OK 96 100 98 99 3.8-4.9 3959/807=72, 3960/805=70, 1759/806=68, 5.4/3905=46...(6) HA ALA 115 - H ASP 120 far 0 89 0 - 6.6-7.6 Violated in 2 structures by 0.01 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.24 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.83: HA ALA 117 + H ASP 120 OK 83 87 100 96 3.6-4.0 3905=67, 3900/1496=48, 3899/4.0=39, 5.4/624=32...(7) HA ALA 55 - H ASP 420 far 0 83 0 - 5.2-7.4 HA THR 56 - H ASP 420 far 0 99 0 - 6.5-8.1 HA GLU 53 - H ASP 420 far 0 68 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.3-5.5 3.0/599=99, 1761/3979=72, 5.6/1312=67, 6.4=63...(6) HA GLU 125 - H VAL 119 far 0 68 0 - 9.7-12.6 Violated in 3 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.24 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.97: HE22 GLN 59 + H VAL 419 OK 97 100 98 100 4.8-5.2 3972/3969=90, 1656/1660=68, 3976/3.9=68, 3347/3351=58 HE22 GLN 107 - H VAL 119 far 0 89 0 - 6.2-7.7 HZ PHE 92 - H VAL 119 far 0 71 0 - 7.3-8.1 QD PHE 92 - H VAL 119 far 0 100 0 - 7.8-8.6 H LEU 96 - H VAL 119 far 0 87 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 59 + H ASP 420 far 0 65 0 - 5.6-7.0 HZ PHE 92 + H ASP 120 far 0 100 0 - 7.8-9.2 HE22 GLN 107 + H ASP 120 far 0 95 0 - 8.1-9.4 Violated in 20 structures by 0.79 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.9-3.1 565=100, 2.9/982=55, 1285/2.9=32, 564/544=24...(15) H ARG 70 - H LEU 68 far 0 65 0 - 4.0-5.3 H GLY 121 - H ALA 116 far 0 90 0 - 7.8-8.7 H VAL 104 - H ALA 116 far 0 90 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.8-3.1 533=100, 1294/2.9=55, 1695/1693=31, ~3897=16...(13) H ALA 61 - H ALA 416 far 0 73 0 - 5.9-6.2 H GLY 94 - H ALA 116 far 0 97 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.3-4.7 544=100, 564/565=77, 1271/2.9=66, 1270/982=66...(12) H GLY 110 - H ALA 116 far 0 99 0 - 7.0-7.6 H GLU 113 - H LEU 368 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 3.6-6.1 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 2.4-2.8 494=97, 1219/3.2=43, 3577/728=34, 495/486=32...(15) H GLY 39 - H GLU 41 far 0 85 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.9 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 2.3-2.9 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 6.4-7.3 HA ALA 43 - H GLY 39 far 0 78 0 - 7.9-10.2 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 = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 93 2.6-3.3 2.0/2529=53, 5.0=38, 4.4/642=27, 1476/643=26...(9) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.84 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 4.6-4.8 4.8=100 Violated in 2 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.4-4.6 1.8/643=77, 4.4/640=68, 1498/4.8=46, 7.0=35 HB3 TRP 72 - H GLY 39 far 0 97 0 - 9.0-10.7 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 = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 3.5-5.0 1.8/642=84, 1476/640=73, 1483/4.8=46, 7.0=38 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 3.4-4.0 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 98 99 100 99 1.7-2.0 2529=80, 2.0/640=77, 1526/646=28, ~1503=26...(9) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.9-3.0 3.9=91, 2.9/640=63, 2.2/2529=57, 1503/3.0=27...(8) HB2 GLU 41 - H GLY 39 far 0 100 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.97 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 97 3.6-4.7 1517/3.9=64, 1510/3.0=58, 1504/3.0=57, 1526/2529=53 Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 72 + H ARG 44 OK 100 100 100 100 3.9-4.9 54=87, 1651/722=75, 52/128=55, 1842/3.0=52...(7) HZ PHE 47 - H ARG 44 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A): 1 out of 3 assignments used, quality = 0.94: HD1 TRP 72 + HE ARG 44 OK 94 97 98 99 2.7-5.4 1832/2.9=64, ~253=54, 52/650=51, ~1836=48...(7) HZ PHE 47 - HE ARG 44 far 0 99 0 - 7.2-8.9 H LEU 86 - HE ARG 44 far 0 100 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.80: HA GLU 41 + HE ARG 44 OK 80 100 100 80 2.0-3.3 52/648=42, 6.4/653=35, 128/7.4=29, 130/7.8=26 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 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 9.6-14.6 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 - 6.4-10.6 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.50 A increased from 5.44 A): 1 out of 4 assignments used, quality = 0.21: HG2 PRO 40 + HE ARG 44 OK 21 65 78 42 3.5-6.3 6.4/650=42 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 7.1-10.8 HB2 MET 83 - HE ARG 44 far 0 83 0 - 9.1-12.9 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 9.3-12.2 Violated in 3 structures by 0.08 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.58 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.8-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.56 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.1-3.6 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.9-5.1 3.0/397=94, 5.3/664=70, 3.0/662=65, 6.2=60...(15) Violated in 0 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-2.3 2.2/664=90, 2.1/1961=63, 3551/2.9=62, 1962=55...(14) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.0-5.4 HB2 PHE 50 - H ARG 46 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 99 4.1-4.3 675/397=73, 3236/3.4=54, 3.0/658=53, 1809/663=31...(11) HB2 CYS 49 - H ARG 46 poor 18 60 48 63 4.4-5.2 ~2003=43, 2002/2.9=34 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.5-4.8 3.6/126=85, 1847=76, 3.0/127=68, 1846/397=58...(17) QB PRO 40 - H ARG 46 far 0 100 0 - 8.5-9.2 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.3-2.8 3.4=57, 2.2/661=35, 2.1/666=35, 4.0/397=25...(15) HB2 LEU 65 - H ARG 46 far 0 60 0 - 8.9-11.2 Violated in 1 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 45 + H ARG 46 OK 96 97 100 99 2.4-3.0 1.8/667=57, 1872=50, 685/126=48, 3.1/671=37...(14) QB ARG 48 - H ARG 46 far 0 89 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.89: QG ARG 46 + H ARG 46 OK 84 85 100 99 1.8-3.2 2.1/664=77, 2.1/661=52, 4.2=47, 4.3/397=32...(15) HG LEU 45 + H ARG 46 OK 32 95 35 98 2.4-4.9 3.0/665=50, 3.0/667=42, 2.1/671=41, 2.1/669=41...(12) QG ARG 48 - H ARG 46 far 0 97 0 - 4.4-7.5 QB ALA 43 - H ARG 46 far 0 85 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.93 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.2-3.9 1.8/665=87, 4.6=61, 687/126=58, 3.1/671=50...(14) Violated in 1 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + H ARG 46 far 2 95 3 - 4.4-5.8 Violated in 20 structures by 1.05 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 3.6-4.4 1952=94, 3.1/665=77, 2.1/671=74, 3.1/667=68...(15) Violated in 2 structures by 0.00 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.6-4.3 3.1/665=76, 2.1/669=73, 3.1/667=68, 5.1=63...(17) Violated in 1 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 4.3-4.8 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(9) HA ARG 66 - H PHE 47 far 0 68 0 - 9.3-11.5 HA LEU 62 - H PHE 47 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.8-3.1 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(11) HB2 PHE 50 - H PHE 47 far 0 65 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.2 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(12) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.2-5.0 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 3.1-3.4 745/132=48, 1846=42, 1810/674=38, 1809/4.1=32...(10) QB PRO 40 - H PHE 47 far 0 83 0 - 8.0-8.8 HG2 GLN 64 - H PHE 47 far 0 57 0 - 8.7-10.9 HB3 TRP 72 - H PHE 47 far 0 99 0 - 9.2-10.6 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 = 0.91: QB ARG 46 + H PHE 47 OK 91 93 100 97 2.6-3.6 4.0=72, 3.4/397=53, 3236/675=30, 5.2/673=21...(10) HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 4 out of 4 assignments used, quality = 0.98: QB ALA 43 + H PHE 47 OK 86 96 98 92 4.1-4.7 4.8/676=47, 1653/397=44, 1633/2533=39, 1630/674=27...(7) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.1-4.6 4.3=100 QG ARG 48 + H PHE 47 OK 43 100 45 95 3.8-6.4 747/132=63, 1987/131=43, 6.9/674=29, 6.9/675=29...(7) HG LEU 45 + H PHE 47 OK 24 99 28 88 4.6-7.0 758/673=46, 5.7/397=45, 6.5/677=33, 1949/7.4=23 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 - 9.5-11.4 Violated in 20 structures by 5.63 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.90: HA ALA 42 + H LEU 45 OK 83 90 100 92 3.5-3.9 1583/685=57, 1948/1950=46, 1578=37, 5.4/130=25...(6) HA ALA 43 + H LEU 45 OK 39 100 40 97 3.9-4.2 3.6/124=54, 1576/126=50, 1578=39, 1875/685=36...(10) HA LEU 68 - H LEU 45 far 0 73 0 - 8.5-9.7 HA2 GLY 39 - H LEU 45 far 0 85 0 - 9.0-10.3 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 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.89: QD ARG 46 + H LEU 45 OK 89 90 100 99 3.5-4.2 661/126=68, 3551/5.8=49, 1580/6.7=35, 7.7/688=26...(11) 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 3.5-3.5 3.6=100 QB PRO 40 - H LEU 45 far 0 100 0 - 6.6-7.3 HB3 TRP 72 - H LEU 45 far 0 65 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 0 out of 2 assignments used, quality = 0.00: QB ARG 46 + H LEU 45 far 0 99 0 - 4.8-5.3 HB2 LEU 65 + H LEU 45 far 0 60 0 - 9.8-12.3 Violated in 20 structures by 0.97 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.2 1.8/687=66, 4.0=55, 665/126=44, 3.0/1949=38...(14) QB ARG 48 - H LEU 45 far 0 89 0 - 4.7-6.0 HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 45 + H LEU 45 poor 19 95 20 - 3.0-4.2 QG ARG 46 + H LEU 45 far 0 85 0 - 3.9-5.7 QB ALA 43 + H LEU 45 far 0 85 0 - 4.2-4.6 QG ARG 48 + H LEU 45 far 0 97 0 - 4.6-7.4 Violated in 17 structures by 0.28 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.8-3.4 1.8/685=77, 4.0=65, 3.0/1949=43, 667/126=41...(12) QB ALA 42 - H LEU 45 far 0 63 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.1-4.1 1950=94, 3.1/685=76, 2.1/1949=74, 3.1/687=73...(14) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 3.9-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 4.9-5.2 4.8=100 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + H ALA 43 far 0 99 0 - 7.9-9.4 Violated in 20 structures by 3.91 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 1 assignment used, quality = 0.85: QD ARG 46 + H ALA 43 OK 85 90 95 99 4.2-5.7 1580/3.0=89, ~1584=60, 1797/3.5=44, 682/8.0=29 Violated in 3 structures by 0.02 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: QB PRO 40 + H ALA 43 OK 96 100 98 98 4.3-4.6 2.2/740=80, ~1631=48, 5.1/129=42, 702/4.6=36...(8) HA ARG 44 - H ALA 43 far 0 100 0 - 5.0-5.2 HB3 TRP 72 - H ALA 43 far 0 65 0 - 6.1-7.4 Violated in 2 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 - 6.3-10.5 Violated in 20 structures by 3.39 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.2-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 6.1-7.2 QG ARG 48 - H ALA 43 far 0 97 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.78: QB ALA 42 + H ALA 43 OK 78 83 100 94 2.4-2.9 3.5=72, 700/4.6=28, 4.6/1654=28, 5.0/129=18...(11) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 - H ALA 43 far 0 90 0 - 3.5-3.6 HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.9-7.1 HA LEU 68 - H ALA 43 far 0 73 0 - 7.5-9.3 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 = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.1 2.9=85, 698/4.6=20, 5.7/701=11, 6.0/579=9...(8) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.94: HB3 GLU 41 + H ALA 42 OK 94 100 100 94 3.8-4.0 4.6=67, 733/4.6=48, 5.7/700=35, ~1585=25 QB ARG 48 - H ALA 42 far 0 89 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.89: QB PRO 40 + H ALA 42 OK 89 95 100 94 4.6-5.2 695/4.6=51, 5.8/701=49, 6.6=48, 7.0/700=38 HA ARG 44 - H ALA 42 far 0 90 0 - 6.6-7.2 HB3 TRP 72 - H ALA 42 far 0 93 0 - 7.3-8.7 Violated in 2 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.73: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.8-2.9 3.0=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.3-5.0 HB3 TRP 72 - H ARG 44 far 0 99 0 - 6.0-7.5 QB TYR 52 - H GLU 54 far 0 47 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.95: HD2 ARG 44 + H ARG 44 OK 95 100 95 100 4.1-5.6 1.8/706=91, 3.6/710=89, 5.8=85, 3.0/709=81...(11) Violated in 2 structures by 0.01 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 2.5-4.8 3.6/710=80, 3.0/709=71, 3.0/707=71, 1.8/705=69...(12) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.2-9.5 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 3.3-4.1 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=62...(11) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 3.0-3.6 3.8=100 QD1 LEU 73 - H ARG 44 far 0 92 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.3-4.6 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=61...(11) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-2.3 3.8=92, 2.9/709=40, 2.9/707=39, 4.6/124=36...(9) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 2 out of 9 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HD3 PRO 98 + H GLU 54 OK 73 99 100 74 2.7-3.5 2.3/2167=45, 2085/4.8=30, 1557/3.6=16, 3.8/713=7...(6) HD2 PRO 97 - H GLU 54 far 0 98 0 - 5.7-6.7 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.2-8.1 QA GLY 128 - H GLU 354 far 0 97 0 - 7.5-21.7 HA ARG 48 - H ARG 44 far 0 80 0 - 7.7-8.6 QA GLY 128 - H GLU 54 far 0 97 0 - 8.1-24.4 HD3 PRO 58 - H GLU 54 far 0 96 0 - 8.2-8.5 HD2 PRO 126 - H GLU 354 far 0 100 0 - 8.9-19.8 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 2 out of 3 assignments used, quality = 0.88: QD ARG 46 + H ARG 44 OK 66 81 85 96 4.2-5.7 1580/3.6=68, 661/127=44, 682/124=44, 694/121=40...(6) HB2 PHE 47 + H ARG 44 OK 64 72 95 94 4.7-5.6 1810/3.0=69, ~1809=59, 7.0/127=25, 8.9/124=23 HD3 PRO 97 - H GLU 54 far 0 76 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.1-2.2 3.3=100 HB3 PRO 97 - H GLU 54 poor 15 83 40 45 3.0-4.3 5.4/2167=19, 3.8/711=16, 3399/3.0=7, ~1114=5...(6) HB3 PRO 98 - H GLU 54 far 0 68 0 - 5.5-6.2 HG LEU 68 - H ARG 44 far 0 51 0 - 6.6-9.7 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.2-9.9 QG PRO 75 - H ARG 344 far 0 45 0 - 9.9-12.2 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 = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 96 2.1-2.3 3.8=77, 4.6/124=32, 3.6/1834=24, 2.9/709=23...(9) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.7-8.4 QB ALA 117 - H GLU 354 far 0 71 0 - 9.5-11.0 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 5 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.4-2.9 1655=85, 2.9/121=49, 1651/54=24, 1629/3.0=22...(15) QG ARG 48 - H ARG 44 far 0 76 0 - 5.1-8.3 HG LEU 45 - H ARG 44 far 0 79 0 - 5.2-6.6 QB ALA 95 - H GLU 54 far 0 100 0 - 9.0-9.5 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 6.44 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.3-2.6 3.6=87, 3.0/2095=44, 96/4.8=31, 3.0/2097=21...(7) HA THR 56 - H GLU 54 far 0 87 0 - 6.6-7.0 HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.9-7.2 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.5-8.7 HA ALA 117 - H GLU 354 far 0 99 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 2 out of 9 assignments used, quality = 0.93: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 3.0=100 HD3 PRO 98 + H GLU 54 OK 62 82 100 76 2.7-3.5 2.3/2167=48, 2085/4.8=31, 1557/3.6=18, ~1114=7...(6) HD2 PRO 97 - H GLU 54 far 0 69 0 - 5.7-6.7 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.2-8.1 QA GLY 128 - H GLU 354 far 0 81 0 - 7.5-21.7 HA ARG 48 - H ARG 44 far 0 100 0 - 7.7-8.6 QA GLY 128 - H GLU 54 far 0 81 0 - 8.1-24.4 HD3 PRO 58 - H GLU 54 far 0 63 0 - 8.2-8.5 HD2 PRO 126 - H GLU 354 far 0 75 0 - 8.9-19.8 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 = 0.97: 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 44 100 45 98 4.1-4.6 3.6/123=63, 2.9/579=49, 5.0/722=43, 5.4/128=36...(9) HA LEU 96 - H GLU 54 far 0 80 0 - 7.2-8.1 HA LEU 68 - H ARG 44 far 0 99 0 - 7.4-8.5 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.3-2.6 3.6=96, 3.0/2095=32, 96/4.8=30, 2182/3.0=22...(7) HA THR 56 - H GLU 54 far 0 81 0 - 6.6-7.0 HA ALA 117 - H GLU 354 far 0 79 0 - 9.1-10.8 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 5 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.9 3.6=99, 1654/123=55, 1651/647=26, 1629/3.0=24...(15) QG ARG 48 - H ARG 44 far 0 97 0 - 5.1-8.3 HG LEU 45 - H ARG 44 far 0 99 0 - 5.2-6.6 QB ALA 95 - H GLU 54 far 0 81 0 - 9.0-9.5 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 6 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 PRO 126 - H VAL 104 far 0 83 0 - 8.0-15.9 HD3 PRO 58 - H VAL 404 far 0 95 0 - 9.0-9.9 HD2 PRO 97 - H VAL 104 far 0 90 0 - 9.0-9.3 HA3 GLY 94 - H VAL 104 far 0 93 0 - 9.1-10.1 HA2 GLY 110 - H VAL 104 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 96 + H VAL 104 OK 95 96 100 100 3.9-4.5 3591/3.2=80, 3589/728=71, 3356=62, 3331/738=55...(8) Violated in 2 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 6 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 93 97 98 98 1.8-2.9 3.2=63, 1.9/728=60, 1219/637=34, 3501/738=23...(15) QD1 LEU 122 + H VAL 104 OK 57 95 93 65 1.8-2.9 3994/486=19, 3543/3569=14, 4007/3561=12, 452/3.0=12...(10) QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.2-4.5 QG2 ILE 100 - H VAL 104 far 0 87 0 - 4.4-5.7 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.3 QD2 LEU 86 - H GLU 41 far 0 82 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 2 out of 3 assignments used, quality = 0.96: QB ALA 42 + H GLU 41 OK 84 85 100 99 4.2-4.4 700/4.6=61, 5.8=45, 5.7/733=30, ~129=28...(15) QB ALA 102 + H VAL 104 OK 72 100 73 100 4.3-4.9 242/486=84, 3558/3.6=62, 1218/637=49, 5.0/738=45...(15) HB3 LEU 118 - H VAL 104 far 2 83 3 - 4.6-5.7 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.87: HB VAL 104 + H VAL 104 OK 87 100 98 89 2.1-2.7 3576=50, 1.9/726=41, 3577/637=27, 3598/738=22...(8) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.1-5.9 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.9-8.3 QB ARG 123 - H VAL 104 far 0 99 0 - 7.1-9.5 HB3 PRO 126 - H VAL 104 far 0 90 0 - 7.1-16.1 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.1-9.8 Violated in 1 structures by 0.04 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 5.25 A increased from 4.67 A): 1 out of 4 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.7-5.2 3561=91, 3552/3.6=83, 3.3/3569=78, 3560/4.6=60...(11) HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.3-7.6 QD ARG 46 - H GLU 41 far 0 85 0 - 8.1-9.0 QD ARG 124 - H VAL 104 far 0 75 0 - 9.9-14.2 Violated in 1 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.3-3.5 3.6=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 6.1-7.3 HA ARG 44 - H GLU 41 far 0 87 0 - 7.0-7.7 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 7 assignments used, quality = 0.91: HB3 GLU 41 + H GLU 41 OK 91 96 100 95 2.2-2.6 1.8/736=53, 4.0=49, 3.0/734=46, 3.0/735=40...(8) HG2 ARG 103 - H VAL 104 far 8 54 15 - 2.4-4.7 HB ILE 100 - H VAL 104 far 0 83 0 - 4.1-4.8 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.0-11.2 HB3 ARG 124 - H VAL 104 far 0 81 0 - 8.7-14.9 QB ARG 48 - H GLU 41 far 0 71 0 - 8.9-11.0 HG LEU 86 - H GLU 41 far 0 100 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.95: HG2 GLU 41 + H GLU 41 OK 95 100 100 95 1.9-3.3 1.8/735=59, 3.0/733=55, 3.0/736=45, 4.9=32...(8) QB GLN 107 - H VAL 104 far 0 62 0 - 5.0-7.5 QG GLU 99 - H VAL 104 far 0 68 0 - 6.5-7.3 QG GLU 125 - H VAL 104 far 0 72 0 - 7.1-13.4 HB2 PRO 126 - H VAL 104 far 0 82 0 - 7.9-16.1 Violated in 0 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.76 A increased from 3.54 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 41 + H GLU 41 OK 99 100 100 99 1.9-3.6 1.8/734=84, 3.0/733=67, 3.0/736=57, 4.9=45...(9) HG3 PRO 58 - H VAL 404 far 0 85 0 - 8.7-9.4 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.75 A increased from 3.00 A): 1 out of 8 assignments used, quality = 1.00: HB2 GLU 41 + H GLU 41 OK 100 100 100 100 3.5-3.6 1.8/733=88, 4.0=81, 3.0/734=64, 3.0/735=56...(9) HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.2-5.6 HB3 PRO 38 - H GLU 41 far 0 71 0 - 4.9-6.1 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.4-6.0 QG PRO 38 - H GLU 41 far 0 98 0 - 5.4-6.5 QB GLU 99 - H VAL 104 far 0 81 0 - 7.4-8.1 QG PRO 126 - H VAL 104 far 0 76 0 - 7.7-14.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.61 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.73: HA ILE 100 + H VAL 104 OK 73 79 95 97 3.7-4.6 3455/4.7=51, 3549/4.8=38, 3548/4.8=38, 5.4/3526=36...(10) HA ALA 43 - H GLU 41 far 0 68 0 - 6.9-7.4 Violated in 3 structures by 0.03 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 100 3.0-3.7 3526=69, 3501/3.2=59, 3598/728=56, 516/637=51...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 6.4-7.5 HA PRO 98 - H VAL 104 far 0 89 0 - 6.8-7.6 HA GLU 99 - H VAL 104 far 0 65 0 - 7.2-7.9 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 = 0.85: HA PRO 40 + H ALA 43 OK 85 89 100 95 3.3-3.7 1631/2.9=70, 2.2/695=65, 5.3/129=34, ~1629=20 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 3 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA ARG 66 - H ARG 48 far 0 90 0 - 9.0-11.7 HA3 GLY 94 - H ARG 48 far 0 63 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 3.9-4.3 4.1=100 QD ARG 46 - H ARG 48 far 0 78 0 - 5.3-6.0 HB2 PHE 50 - H ARG 48 far 0 89 0 - 6.4-6.9 Violated in 4 structures by 0.01 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.6-3.2 4.1=100 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 = 0.87: QD ARG 48 + H ARG 48 OK 87 100 88 99 2.8-4.5 2.1/747=77, 1173/3.0=61, 5.2=56, 1981/4.3=42...(8) Violated in 2 structures by 0.03 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.84: HA ARG 44 + H ARG 48 OK 84 87 100 96 2.9-4.0 676/132=59, 1810/4.1=46, 5.3/1958=42, 1809/4.1=42...(7) HG2 GLN 64 - H ARG 48 far 0 71 0 - 8.5-11.0 QB PRO 40 - H ARG 48 far 0 92 0 - 8.6-10.1 HB3 TRP 72 - H ARG 48 far 0 96 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.7 3.3=100 HG LEU 86 - H ARG 48 far 0 97 0 - 7.9-12.1 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 1.8-4.1 1989=78, 2.1/744=67, 4.3/138=50, ~1173=34...(9) QG ARG 46 - H ARG 48 far 0 76 0 - 4.6-6.2 HG LEU 45 - H ARG 48 far 0 98 0 - 5.4-7.6 QB ALA 43 - H ARG 48 far 0 92 0 - 5.7-6.5 QB ALA 95 - H ARG 48 far 0 96 0 - 9.8-10.3 Violated in 1 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.49 A increased from 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.8-5.5 1954=99, 764/1958=87, 6.4/745=44, 7.8/136=33...(6) QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.9-8.5 QD1 LEU 87 - H ARG 48 far 0 98 0 - 8.5-11.0 Violated in 3 structures by 0.01 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.9-2.9 3.0=100 HA LEU 73 - H LEU 373 far 0 63 0 - 8.4-9.5 HB2 PHE 47 - H LEU 73 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.68 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 4.4-4.6 4.6=100 QB PRO 40 - H LEU 73 far 0 63 0 - 6.0-7.2 HD3 ARG 78 - H LEU 73 far 0 99 0 - 7.1-10.7 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 8 assignments used, quality = 0.52: HG3 MET 83 + H LEU 73 OK 52 95 58 95 4.0-7.7 3.3/4128=51, 2956/106=44, 1898/753=35, ~2648=30...(7) QB GLN 71 - H LEU 73 far 0 100 0 - 5.2-5.9 HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.0-8.7 HG3 MET 83 - H LEU 373 far 0 95 0 - 7.7-11.0 QB GLU 67 - H LEU 73 far 0 92 0 - 9.3-11.0 HB2 LEU 68 - H LEU 73 far 0 68 0 - 9.7-10.9 QB GLN 71 - H LEU 373 far 0 100 0 - 9.7-11.7 QB GLU 85 - H LEU 73 far 0 93 0 - 9.8-12.2 Violated in 10 structures by 0.63 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.84: ?HB3 LEU 73 + H LEU 73 OK 84 92 100 91 2.8-3.5 1907=38, 235/3.0=33, 1920/1928=27, 998/290=26...(9) HB2 LEU 73 - H LEU 73 far 5 100 5 - 3.5-4.0 HB2 LEU 73 - H LEU 373 far 0 100 0 - 6.3-8.0 Violated in 1 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.8-3.5 1906=78, 1919/1928=77, 2649/3.0=73, 1900/4.0=66...(15) QD2 LEU 68 - H LEU 73 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.61 A increased from 3.40 A): 2 out of 4 assignments used, quality = 0.96: ?HB3 LEU 73 + H LEU 73 OK 86 98 100 88 2.8-3.5 2634/4.6=39, 236/3.0=34, 1918/1928=24, 1931/1789=20...(9) HG LEU 73 + H LEU 73 OK 75 100 75 100 2.1-4.0 2.1/1928=67, 1936=65, 3.0/752=56, 2.1/1789=48...(19) HG LEU 73 - H LEU 373 far 0 100 0 - 5.1-8.0 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.5-2.6 1928=98, 2.1/1936=60, 3.1/752=60, 2.1/1789=55...(20) ?HB3 LEU 73 + H LEU 73 OK 20 38 100 53 2.8-3.5 237/3.0=12, 2955/751=12, 1777/1789=10, 210/6.3=9...(9) QD1 LEU 73 - H LEU 373 far 0 98 0 - 4.2-5.1 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.35 A increased from 4.50 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.9-5.2 3.0/141=97, 3.0/2026=64, 6.3=61, 3.0/2025=59...(9) HA GLN 64 - H CYS 49 far 0 89 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.71: HA ARG 46 + H CYS 49 OK 71 83 100 85 3.0-3.5 2003/761=43, 2002/760=39, 771/141=36, 6.9/138=21 HA PHE 92 - H CYS 49 far 0 99 0 - 8.3-9.2 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 3.2-3.4 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): 0 out of 3 assignments used, quality = 0.00: HA LEU 45 + H CYS 49 far 0 98 0 - 4.8-5.9 HA2 GLY 94 + H CYS 49 far 0 100 0 - 6.7-7.3 HA LEU 62 + H CYS 49 far 0 65 0 - 7.6-9.4 Violated in 20 structures by 0.90 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-2.5 1.8/761=79, 4.0=75, 773/141=41, 2002/757=28...(9) HD2 ARG 66 - H CYS 49 far 0 97 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.96: HB3 CYS 49 + H CYS 49 OK 96 100 100 97 2.6-3.0 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=25...(9) HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.70: QB ARG 48 + H CYS 49 OK 70 71 100 98 2.9-3.9 4.0=85, 3.3/138=60, 5.9/141=26, 6.1/761=24...(9) Violated in 3 structures by 0.01 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.82 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 2.8-4.7 4.3=100 QG ARG 46 - H CYS 49 far 4 76 5 - 4.8-5.7 HG LEU 45 - H CYS 49 far 0 98 0 - 5.8-8.6 QB ALA 43 - H CYS 49 far 0 92 0 - 7.2-7.9 QB ALA 95 - H CYS 49 far 0 96 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 7.3-8.1 HB2 PRO 109 + H LEU 93 far 0 71 0 - 7.8-8.7 HB VAL 104 + H LEU 93 far 0 100 0 - 8.7-10.5 Violated in 20 structures by 3.73 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 2.2-3.3 3282=84, 3.1/3294=47, 3.1/3300=41, 1178/422=41...(16) HG LEU 62 - H LEU 93 far 0 60 0 - 5.0-7.1 HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.0-8.6 HG LEU 62 - H LEU 393 far 0 60 0 - 8.4-10.7 HB3 LEU 86 - H LEU 93 far 0 68 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.50 A increased from 3.60 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 4.2-4.5 3300=96, 2.1/3294=84, 3.1/765=76, 3271/4.0=68...(18) QG1 VAL 88 + H LEU 93 OK 30 90 38 90 3.9-5.6 150/440=57, 1169/421=52, 4207/1173=37, 1159/7.9=16...(6) QD1 LEU 118 - H LEU 93 far 0 98 0 - 8.0-8.8 HB3 LEU 96 - H LEU 93 far 0 100 0 - 8.2-8.9 QG1 VAL 88 - H LEU 393 far 0 90 0 - 8.6-9.5 QD2 LEU 118 - H LEU 93 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.14 A increased from 3.49 A): 1 out of 3 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 3.6-4.0 3294=85, 3.1/765=67, 881/2.9=66, 2.1/3300=65...(17) QD1 LEU 65 - H LEU 93 far 0 71 0 - 5.3-7.7 QD1 LEU 65 - H LEU 393 far 0 71 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + H LEU 93 far 0 85 0 - 5.9-6.2 Violated in 20 structures by 1.55 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 2.8-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 48 + H PHE 50 OK 89 90 100 99 3.1-3.8 3.6/141=76, 1997=57, 3.4/777=46, 6.0/773=34...(9) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.70: HA ARG 46 + H PHE 50 OK 70 83 85 99 5.1-5.7 757/141=87, 2003/4.4=64, 2002/773=62, 8.3/770=28 HA PHE 92 - H PHE 50 far 0 99 0 - 6.4-7.3 Violated in 10 structures by 0.03 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 97 2.9-3.1 1.8/775=68, 2021=67, 781/143=23, ~81=21...(10) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.9-6.9 QD ARG 46 - H PHE 50 far 0 98 0 - 7.4-8.3 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 4 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.8-4.3 4.4=96, 1.8/774=77, 760/141=70, 2002/771=31...(9) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.6-9.5 HD2 ARG 66 - H PHE 50 far 0 97 0 - 8.8-11.7 HB2 PHE 92 - H PHE 50 far 0 73 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.7-3.6 4.4=98, 1.8/773=78, 4.0/141=65, 6.0/770=30...(9) QD ARG 48 - H PHE 50 far 0 85 0 - 5.1-6.9 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.1-2.3 1.8/772=72, 2017=69, 4.6/143=23, ~81=22...(9) HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.4-9.6 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 + H PHE 50 far 0 100 0 - 6.0-7.1 QB ARG 66 + H PHE 50 far 0 71 0 - 9.0-10.6 Violated in 20 structures by 1.96 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.97: QG ARG 48 + H PHE 50 OK 97 100 98 100 4.5-5.4 4.3/141=84, 3.4/770=79, 6.5/773=45, 6.5/774=45...(9) QB ALA 95 - H PHE 50 far 0 100 0 - 7.1-7.7 HG LEU 45 - H PHE 50 far 0 100 0 - 8.1-11.0 QB ALA 43 - H PHE 50 far 0 99 0 - 8.4-9.4 QG ARG 66 - H PHE 50 far 0 68 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.50 A increased from 4.71 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 68 + H PHE 50 OK 91 100 93 99 3.4-5.6 2509=83, 2009/775=77, 2013/772=67, 2496/4.4=9 Violated in 3 structures by 0.01 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 + H PHE 50 far 0 100 0 - 4.6-7.1 HG2 ARG 44 + H PHE 50 far 0 100 0 - 7.7-10.6 Violated in 20 structures by 2.07 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.7-4.0 3.0/796=86, 4.6=86, 772/143=56, 2.5/75=40...(9) HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.8-11.1 HD3 PRO 97 - H HIS 51 far 0 83 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.98: HB2 HIS 51 + H HIS 51 OK 98 99 100 99 3.3-3.5 2057=80, 1.8/2055=65, 4.0/320=35, 2041/796=34...(9) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 99 3.8-3.9 4.0=99 HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 4.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 0 97 0 - 5.7-7.4 Violated in 20 structures by 1.46 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 95 + H HIS 51 far 0 100 0 - 5.8-6.1 QG ARG 48 + H HIS 51 far 0 99 0 - 7.4-9.1 QB ALA 95 + H HIS 351 far 0 100 0 - 9.7-10.0 QG ARG 66 + H HIS 51 far 0 85 0 - 9.9-12.3 Violated in 20 structures by 0.27 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.9-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.2-7.6 HD2 PRO 58 - H TYR 352 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 7 assignments used, quality = 0.46: HA3 GLY 94 + H TYR 52 OK 46 63 100 73 3.7-4.1 4.9/1727=60, ~1114=32 HD2 PRO 97 - H TYR 52 far 17 100 18 - 5.0-5.5 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.9-7.3 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.9-8.2 HA GLU 54 - H TYR 52 far 0 92 0 - 8.3-8.8 HA ARG 48 - H TYR 52 far 0 87 0 - 8.9-9.6 HD3 PRO 58 - H TYR 352 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.92: HB2 HIS 51 + H TYR 52 OK 92 96 98 99 3.7-3.9 4.3=73, 3.0/151=70, 782/4.6=39, 4.0/152=36...(8) Violated in 3 structures by 0.01 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.2-2.3 3.4=89, 2.1/149=43, 1713/1727=33, ~41=25...(7) QB TYR 52 - H TYR 352 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.92 A increased from 3.69 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 3.6-3.9 1727=100, 1713/791=59, 1718/151=53, 4166/2.9=46...(10) QB ALA 95 - H TYR 352 far 0 100 0 - 7.6-8.1 QG ARG 48 - H TYR 52 far 0 99 0 - 8.3-10.8 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 = 0.37: HG LEU 96 + H TYR 52 OK 37 97 45 86 5.1-6.7 ~1749=52, ~2060=49, 6.8/1727=40 HG2 GLN 91 - H TYR 52 far 0 71 0 - 8.5-10.0 Violated in 16 structures by 0.62 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.50 A increased from 5.36 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 60 + H TYR 52 far 0 90 0 - 6.0-8.6 HB3 PRO 97 + H TYR 52 far 0 93 0 - 6.3-6.7 HG LEU 93 + H TYR 52 far 0 73 0 - 7.5-9.7 QB GLU 54 + H TYR 52 far 0 100 0 - 8.8-9.2 QB GLU 99 + H TYR 52 far 0 71 0 - 9.4-10.5 Violated in 18 structures by 0.34 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 + H TYR 352 far 0 76 0 - 7.0-8.0 HG3 PRO 58 + H TYR 52 far 0 76 0 - 8.1-8.5 Violated in 20 structures by 1.86 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.93: HA PHE 50 + H HIS 51 OK 93 100 100 93 2.1-2.2 2029=71, 3.0/781=26, 3.0/143=25, 81/4.5=24...(8) HA GLN 64 - H HIS 51 far 0 73 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 50 + H GLU 53 far 0 100 0 - 6.8-7.4 Violated in 20 structures by 1.98 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 56 - H GLU 53 far 0 78 0 - 4.4-4.8 HA2 GLY 57 - H GLU 53 far 0 76 0 - 4.4-4.9 HA GLU 60 - H GLU 53 far 0 99 0 - 6.7-7.3 HA ALA 117 - H GLU 353 far 0 97 0 - 7.5-9.2 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, 41/61=48, 2084/2093=34, 2068/59=17...(6) HD2 PRO 58 - H GLU 53 far 0 96 0 - 5.5-5.9 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 2 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.9-3.9 4.0=100 HB2 ASP 120 - H GLU 353 far 0 96 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 2.1-2.5 2093=100, 96/3.0=74, 2.5/803=69, 2.5/802=65...(13) 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 4 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.8-3.1 4.0=100 HB3 PRO 98 - H GLU 53 far 0 90 0 - 8.3-8.7 HB3 GLN 101 - H GLU 53 far 0 78 0 - 8.3-8.7 QB ARG 123 - H GLU 353 far 0 100 0 - 8.7-10.5 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 2 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.0-3.8 4.0=87, 2.5/2093=73, 1.8/802=70, 2095/4.6=39...(11) HG2 ARG 123 - H GLU 353 far 0 81 0 - 8.8-12.3 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 3 assignments used, quality = 0.64: HB2 ASP 120 + H ASP 120 OK 64 68 100 94 2.1-2.9 1.8/1494=53, 1496=52, 4.3/597=30, 3957/806=19...(10) QB TYR 52 - H ASP 420 far 0 99 0 - 8.2-9.1 QB TYR 52 - H ASP 120 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 4.09 A increased from 3.27 A): 1 out of 6 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.4-4.1 4.3=87, 2.1/806=80, 2.1/807=75, 3967/599=65...(10) HG2 PRO 58 - H ASP 420 far 0 96 0 - 5.2-6.7 QG GLU 54 - H ASP 420 far 0 98 0 - 7.5-8.8 HG2 PRO 97 - H ASP 120 far 0 97 0 - 8.5-9.8 QB GLN 107 - H ASP 120 far 0 68 0 - 8.5-10.4 HG3 GLU 114 - H ASP 120 far 0 100 0 - 9.1-10.9 Violated in 3 structures by 0.01 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.8-3.5 3981=82, 2.1/807=64, 2.1/805=59, 1761/3.0=51...(13) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.1-3.9 3970=94, 2.1/806=76, 3969/599=70, 2.1/805=66...(14) Violated in 1 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: QB GLU 54 + H ALA 55 OK 95 100 100 95 2.6-3.0 4.0=79, 2115/2.9=43, ~2117=23, 5.8/810=21...(7) HB3 PRO 97 - H ALA 55 far 0 81 0 - 5.5-6.5 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.1-8.7 HB3 PRO 98 - H ALA 55 far 0 71 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.56 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 4.3-4.4 4.4=100 QG GLU 125 - H ALA 355 far 0 71 0 - 7.5-15.6 HB VAL 119 - H ALA 355 far 0 98 0 - 7.9-11.7 HG2 PRO 97 - H ALA 55 far 0 100 0 - 8.4-9.5 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.70: HB3 GLU 53 + H ALA 55 OK 70 73 100 96 2.2-3.6 ~1709=53, 2095/4.6=42, 5.8/808=40, 2094/153=35...(8) HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.0-11.2 HB3 ARG 124 - H ALA 355 far 0 90 0 - 8.4-14.6 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 2.2-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.50 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.83: QG2 THR 56 + H ALA 55 OK 83 83 100 100 4.6-5.6 4.0/153=82, ~4150=57, 6.6=57, ~2106=50...(12) Violated in 8 structures by 0.02 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 4.4-4.9 2186=96, 3.6/153=75, 2117/3.6=62, 5.0/1707=59...(12) HD3 PRO 98 - H THR 56 far 0 100 0 - 6.1-6.9 HD3 PRO 58 - H THR 56 far 0 81 0 - 7.0-7.1 QA GLY 128 - H THR 356 far 0 100 0 - 7.3-20.5 HD2 PRO 97 - H THR 56 far 0 87 0 - 7.8-8.6 HD2 PRO 126 - H THR 356 far 0 93 0 - 9.0-18.9 Violated in 1 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 3.0-3.6 2091=73, 2.5/815=64, 2078/818=54, 2.5/816=53...(12) Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 1.8-2.3 2.5/814=71, 2096=67, 1.8/816=64, 2582/818=54...(13) HB3 GLU 60 - H THR 56 far 0 87 0 - 5.0-6.6 QB ARG 123 - H THR 356 far 0 95 0 - 7.2-9.6 HB3 PRO 98 - H THR 56 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.3-3.8 1.8/815=90, 2.5/814=83, 2094=83, 2101/4.1=54...(12) HB3 ARG 124 - H THR 356 far 0 97 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.4-2.9 1707=99, 2.9/153=49, 2106/3.0=42, 1709/2096=27...(10) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 3.0-3.8 4.0=84, 704/3.0=74, 2.1/2119=60, 2078/814=40...(11) Violated in 1 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.76: HB THR 56 + H GLY 57 OK 76 97 93 84 2.6-3.3 2.1/827=41, 4.4=33, 2119/4.6=22, 2102/822=15...(10) HA THR 56 - H GLY 57 far 0 65 0 - 3.5-3.6 HA ALA 55 - H GLY 57 far 0 100 0 - 4.2-4.8 Violated in 1 structures by 0.01 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.9-2.9 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 4.1-4.4 HA ALA 117 - H GLY 357 far 0 78 0 - 5.3-6.9 HA GLU 60 - H GLY 57 far 0 100 0 - 6.9-7.3 HA LEU 118 - H GLY 357 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.39 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 54 + H GLY 57 OK 99 100 100 99 3.9-4.2 2185=70, 2183/400=44, 2186/4.6=39, 5.0/826=37...(11) HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.7-4.8 HD2 PRO 97 - H GLY 57 far 0 97 0 - 6.2-6.9 HD3 PRO 98 - H GLY 57 far 0 99 0 - 6.7-7.2 QA GLY 128 - H GLY 357 far 0 98 0 - 8.8-19.9 HD2 PRO 126 - H GLY 357 far 0 99 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.65: HB2 GLU 53 + H GLY 57 OK 65 68 98 97 3.1-3.6 2102/819=42, 2582/827=42, 2.5/823=40, 815/4.6=38...(11) HB3 GLU 60 - H GLY 57 far 10 100 10 - 4.2-5.6 QB GLU 54 - H GLY 57 far 0 87 0 - 5.0-5.4 QB ARG 123 - H GLY 357 far 0 68 0 - 6.6-8.6 HB3 PRO 98 - H GLY 57 far 0 97 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.39 A increased from 4.13 A): 2 out of 3 assignments used, quality = 0.99: QG GLU 53 + H GLY 57 OK 97 98 100 99 3.6-4.3 2.5/822=70, 2078/827=57, 2103/819=45, 814/4.6=41...(10) HB2 GLU 60 + H GLY 57 OK 63 87 80 91 4.1-5.0 2236/827=51, 3.0/824=44, 4.1/398=38, 2332/4.4=30 HB2 LEU 118 - H GLY 357 far 0 76 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.57: HG3 GLU 60 + H GLY 57 OK 57 99 58 100 5.3-5.9 2229/827=82, 2105/819=73, 2108/3.6=68, 2239/398=52 QG GLU 99 - H GLY 57 far 0 76 0 - 8.0-10.8 HG2 GLN 101 - H GLY 57 far 0 95 0 - 10.0-11.0 Violated in 15 structures by 0.13 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.50 A increased from 4.76 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 119 - H GLY 357 poor 9 90 33 29 5.0-8.7 2154/4.8=17, 995/4.8=14 QG GLU 54 - H GLY 57 far 0 78 0 - 5.6-5.8 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.7-6.9 HG2 PRO 97 - H GLY 57 far 0 100 0 - 8.1-8.8 QG GLU 125 - H GLY 357 far 0 87 0 - 8.5-15.8 Violated in 0 structures by 0.00 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.80 A increased from 3.84 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H GLY 57 OK 99 99 100 100 4.4-4.8 4151=87, 2106/3.6=67, 817/4.6=62, 2.1/2124=60...(11) Violated in 0 structures by 0.00 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.3-3.6 4.1=90, 2.1/819=89, 704/3.6=66, 818/4.6=40...(16) 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 = 0.83: HG2 GLN 59 + HE22 GLN 59 OK 83 85 98 100 3.3-3.5 3.5=100 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 7.8-8.3 Violated in 1 structures by 0.03 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.24 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 3.5-4.0 3.5=100 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 8.5-9.6 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 3.0=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 3.5-3.7 HA THR 56 - H GLU 60 far 0 78 0 - 5.5-6.1 HA ALA 117 - H GLU 360 far 0 97 0 - 5.9-6.4 HA GLU 53 - H GLU 60 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.35 A increased from 4.09 A): 1 out of 5 assignments used, quality = 0.88: HA2 GLY 57 + H GLN 59 OK 88 89 100 99 3.9-4.3 2147/832=59, 1.8/170=58, 3.7/834=58, 5.6/836=38...(9) HA GLU 60 - H GLN 59 far 0 100 0 - 5.3-5.4 HA ALA 117 - H GLN 359 far 0 90 0 - 6.8-7.1 HA THR 56 - H GLN 59 far 0 63 0 - 7.5-8.2 HA GLU 53 - H GLN 59 far 0 99 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 3.9-4.0 2.3/836=77, 1.8/834=74, 2.3/2166=62, 2181=51...(9) HA TYR 52 - H GLN 59 far 0 100 0 - 5.4-5.9 HA ALA 63 - H GLN 59 far 0 100 0 - 7.6-8.3 HA GLU 114 - H GLN 359 far 0 98 0 - 7.9-8.3 HA TYR 52 - H GLN 359 far 0 100 0 - 9.5-10.2 HD2 PRO 58 - H GLN 359 far 0 100 0 - 9.6-10.2 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 6 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 HA PRO 112 - H GLN 359 far 0 83 0 - 4.2-4.8 HA ALA 115 - H GLN 359 far 0 76 0 - 6.5-6.8 HA LEU 89 - H GLN 359 far 0 73 0 - 9.3-9.9 HA GLN 59 - H GLN 359 far 0 100 0 - 9.5-9.9 QA GLY 121 - H GLN 359 far 0 89 0 - 9.6-10.6 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 9 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-3.0 2.3/836=78, 1.8/832=77, 1623/4135=65, 2.3/2166=64...(12) HA GLU 113 - H GLN 359 far 0 87 0 - 6.0-6.7 HD2 PRO 97 - H GLN 359 far 0 100 0 - 7.5-7.9 HD3 PRO 112 - H GLN 359 far 0 97 0 - 7.7-8.3 HD2 PRO 97 - H GLN 59 far 0 100 0 - 7.8-8.1 HA GLU 54 - H GLN 59 far 0 92 0 - 8.7-9.5 HA3 GLY 94 - H GLN 359 far 0 63 0 - 9.1-9.7 HA VAL 104 - H GLN 359 far 0 85 0 - 9.6-10.7 HA2 GLY 110 - H GLN 359 far 0 100 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.29 A increased from 3.43 A): 1 out of 3 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 4.2-4.3 2.5/837=92, 1.8/2219=70, 4.9=66, 3.5/163=51...(13) HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.9-8.3 HG3 GLN 64 - H GLN 59 far 0 100 0 - 9.9-11.2 Violated in 1 structures by 0.00 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A): 1 out of 3 assignments used, quality = 0.59: HG2 PRO 58 + H GLN 59 OK 59 60 100 99 1.8-3.4 2.3/832=56, 2.3/834=55, 1.8/2166=54, 1621/4135=47...(12) HG2 PRO 58 - H GLN 359 far 0 60 0 - 8.7-9.4 HG3 GLU 113 - H GLN 359 far 0 99 0 - 9.0-9.7 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 8 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 98 2.1-2.2 3.2=76, 2.5/2219=31, 2.5/835=30, 2212/4.7=21...(22) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.6-5.4 HB2 PRO 112 - H GLN 359 far 0 71 0 - 5.0-5.8 HB2 LEU 118 - H GLN 359 far 0 100 0 - 7.3-7.9 HG2 PRO 109 - H GLN 359 far 0 89 0 - 8.2-9.0 QB GLU 114 - H GLN 359 far 0 98 0 - 8.4-8.8 HG3 PRO 97 - H GLN 359 far 0 76 0 - 9.0-9.5 HG3 PRO 97 - H GLN 59 far 0 76 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 59 far 2 100 3 - 4.7-6.7 HG3 PRO 109 + H GLN 359 far 0 100 0 - 7.9-9.6 HB2 LEU 62 + H GLN 359 far 0 100 0 - 7.9-9.0 Violated in 19 structures by 0.95 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 115 + H GLN 359 OK 98 99 100 98 4.2-4.5 4.6/4135=64, 1688/133=56, 1691=45, 1685/3.2=41...(9) HG LEU 62 - H GLN 59 far 0 99 0 - 6.0-9.2 HG LEU 62 - H GLN 359 far 0 99 0 - 6.4-8.6 Violated in 0 structures by 0.00 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 1.8-2.2 4135=99, 1620/3.2=74, 1625/3.6=48, 1621/5.0=43...(25) 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 3 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 359 OK 99 99 100 100 4.0-4.8 2131/3.9=67, 2140/3.9=61, 1758/5.6=51, 1760/5.6=49...(11) HG LEU 65 - H GLN 59 far 0 100 0 - 8.7-10.5 QG2 VAL 119 - H GLN 59 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + H GLN 359 OK 93 98 95 100 4.6-5.5 2.1/4218=97, ~4214=73, 2196/3.0=67, ~2195=59...(11) QD1 LEU 62 + H GLN 59 OK 43 98 45 98 5.2-6.0 4.4/161=57, ~1874=51, ~2198=51, 6.7/162=42...(9) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.65: HD3 PRO 58 + HE21 GLN 59 OK 65 65 100 100 3.4-4.0 866/1.7=61, 1.8/846=61, ~4254=50, 1623/1658=45...(13) HA GLU 113 - HE21 GLN 359 far 0 97 0 - 7.1-8.5 HA3 GLY 94 - HE21 GLN 359 far 0 100 0 - 7.1-7.8 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 7.3-8.2 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 7.8-8.5 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 8.0-10.9 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.81: HA ALA 116 + HE21 GLN 359 OK 81 81 100 100 2.6-3.1 2.1/850=76, 3892/1.7=72, ~1656=62, ~856=59...(14) HA GLN 59 - HE21 GLN 59 far 2 97 3 - 3.2-4.6 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 5.1-5.6 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 8.6-10.1 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 9.5-10.5 HA GLN 59 - HE21 GLN 359 far 0 97 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.50 A increased from 5.01 A): 1 out of 5 assignments used, quality = 0.26: HA2 GLY 57 + HE21 GLN 59 OK 26 97 28 99 5.4-6.0 3.7/843=78, 2147/846=69, 831/163=66, 6.0/848=30...(6) HA GLU 60 - HE21 GLN 59 far 0 100 0 - 6.5-7.9 HA ALA 117 - HE21 GLN 359 far 0 78 0 - 7.2-7.9 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.7-8.4 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 9.9-10.5 Violated in 19 structures by 0.25 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 4.6-4.9 1.8/843=93, ~866=68, ~4254=65, 832/163=62...(11) HA TYR 52 - HE21 GLN 59 far 0 100 0 - 7.6-8.5 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.1-9.9 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 8.2-8.7 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 8.8-9.3 HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.50 A increased from 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + HE21 GLN 359 far 4 83 5 - 5.5-6.0 QB TYR 52 + HE21 GLN 59 far 0 83 0 - 5.9-7.1 Violated in 17 structures by 0.05 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.90: HB3 PRO 58 + HE21 GLN 59 OK 74 99 75 99 2.9-4.2 4254/1.7=79, 3.0/843=50, 4257/1658=42, 3.0/846=39...(11) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 2.2-3.2 3.9=97, 1620/1658=50, 3.2/163=43, ~867=20...(10) HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.0-7.4 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 6.0-6.6 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 6.2-7.1 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 6.7-7.4 HB3 PRO 58 - HE21 GLN 359 far 0 99 0 - 7.3-8.4 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 7.6-8.2 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.94: HB2 LEU 96 + HE21 GLN 359 OK 94 98 98 98 3.4-4.4 3.1/3350=53, ~3347=51, ~3353=49, 1.8/851=43...(8) QB ALA 63 - HE21 GLN 59 far 0 93 0 - 6.2-7.5 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 4.17 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + HE21 GLN 359 OK 99 99 100 100 2.8-4.1 1658=97, 1656/1.7=89, 2.1/844=68, 1620/3.9=61...(19) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 6.7-8.1 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 9.4-12.0 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 2 out of 6 assignments used, quality = 0.91: HB3 LEU 96 + HE21 GLN 359 OK 85 87 98 100 4.3-4.9 1.8/849=91, 3.1/3350=65, ~3347=62, ~3353=61...(7) QD1 ILE 100 + HE21 GLN 359 OK 44 78 100 56 3.8-4.6 3472/3350=48, 3487/1.7=15 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 5.6-6.6 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 6.6-8.9 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.9-7.6 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HE21 GLN 359 far 5 90 5 - 5.5-6.2 QD1 LEU 62 + HE21 GLN 59 far 2 90 3 - 5.5-7.8 Violated in 13 structures by 0.13 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HE21 GLN 359 far 0 99 0 - 5.8-7.7 QD2 LEU 62 + HE21 GLN 59 far 0 99 0 - 7.3-9.4 Violated in 20 structures by 1.66 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 11 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.6-2.1 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 77 81 95 100 3.1-3.6 4254=87, 4257/1656=58, 3.0/866=58, 4252/3892=57...(14) HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 5.2-6.1 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 5.5-6.5 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 5.9-6.8 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 6.4-7.6 HB3 PRO 58 - HE22 GLN 359 far 0 81 0 - 7.6-8.2 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.7-8.5 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 7.7-9.3 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 9.3-11.2 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 + HE22 GLN 359 far 0 63 0 - 6.4-7.0 HB3 LEU 118 + HE22 GLN 359 far 0 63 0 - 7.7-8.6 Violated in 20 structures by 1.68 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 359 OK 99 99 100 100 2.3-2.9 1656=99, 2.1/3892=68, 850/1.7=65, 1620/3.9=51...(22) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 5.9-6.9 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.50 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 62 + HE22 GLN 359 OK 79 100 80 99 4.9-5.7 2276/3.5=66, 2207/3.5=59, ~4211=52, ~2267=46...(8) QD1 LEU 62 - HE22 GLN 59 far 0 100 0 - 5.9-6.8 Violated in 7 structures by 0.03 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.4-3.6 3.6=100 HA PRO 112 - H GLU 360 far 0 95 0 - 4.5-5.2 HB3 SER 111 - H GLU 360 far 0 65 0 - 8.4-10.1 HA PHE 92 - H GLU 360 far 0 68 0 - 8.8-9.3 HA PHE 92 - H GLU 60 far 0 68 0 - 8.9-9.7 QA GLY 127 - H GLU 360 far 0 100 0 - 9.4-20.0 QA GLY 121 - H GLU 360 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.96: HD3 PRO 58 + H GLU 60 OK 95 99 100 96 4.0-4.3 834/4.7=59, 1764/865=43, 4.8/398=43, 7.1/2212=34...(7) HA GLU 113 + H GLU 360 OK 22 71 98 32 4.0-5.0 7.5/864=25, 4158=9 HD3 PRO 112 - H GLU 360 far 0 89 0 - 7.9-8.4 HD2 PRO 97 - H GLU 60 far 0 100 0 - 8.5-9.1 HA GLU 54 - H GLU 60 far 0 99 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.24: HG2 GLU 60 + H GLU 60 OK 24 73 33 99 2.6-4.6 3.0/862=54, 3.0/2250=52, 2227/3.0=42, 1.8/2239=38...(15) HG3 GLU 60 - H GLU 60 far 0 63 0 - 3.7-4.7 HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.0-6.0 HB2 PRO 58 - H GLU 360 far 0 97 0 - 8.4-9.6 HG2 GLU 114 - H GLU 360 far 0 99 0 - 8.5-9.8 Violated in 15 structures by 0.69 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 7 assignments used, quality = 0.99: HB2 GLU 60 + H GLU 60 OK 94 98 98 98 2.1-2.9 2250=67, 1.8/862=51, 3.0/860=37, 4.1/172=29...(14) QB GLN 59 + H GLU 60 OK 84 99 98 87 2.5-3.0 2212=58, 837/4.7=23, 2214/175=13, 6.0/862=12...(12) HB2 PRO 112 - H GLU 360 far 0 85 0 - 4.7-5.3 QB GLU 114 - H GLU 360 far 0 100 0 - 7.6-8.4 HB2 LEU 118 - H GLU 360 far 0 100 0 - 8.2-9.1 HG2 PRO 109 - H GLU 360 far 0 97 0 - 9.1-10.3 HB3 GLN 64 - H GLU 60 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.51 A increased from 3.12 A): 1 out of 7 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.1-3.5 2251=84, 1.8/2250=71, 3.0/860=54, 4.1/172=43...(16) HB2 GLU 113 - H GLU 360 far 0 76 0 - 6.8-7.9 HB2 GLU 53 - H GLU 60 far 0 83 0 - 7.6-8.9 HB2 PRO 109 - H GLU 360 far 0 100 0 - 9.2-10.0 HB VAL 104 - H GLU 360 far 0 63 0 - 9.3-10.6 QB ARG 123 - H GLU 360 far 0 83 0 - 9.7-10.7 QB GLU 54 - H GLU 60 far 0 73 0 - 9.8-10.2 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 3 assignments used, quality = 0.88: QB ALA 63 + H GLU 60 OK 88 99 93 96 4.0-4.6 2225/3.0=84, ~389=35, 5.9/171=30, 6.5/1671=26...(7) HB2 LEU 96 - H GLU 360 far 0 96 0 - 8.6-9.6 HG12 ILE 100 - H GLU 360 far 0 81 0 - 9.5-10.6 Violated in 6 structures by 0.03 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 5.50 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.39: QB ALA 115 + H GLU 360 OK 39 63 100 62 5.1-5.5 1687/6.6=31, 1685/2212=27, 1691/4.6=20, 7.5/859=6 QB ALA 55 - H GLU 60 far 0 100 0 - 8.1-8.7 Violated in 1 structures by 0.00 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 3.1-3.9 1776=99, 1767/862=73, 2236/2250=61, 894/172=51...(10) 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 11 assignments used, quality = 0.95: HD3 PRO 58 + HE22 GLN 59 OK 95 95 100 100 3.0-3.4 1623/1656=77, 3.0/4254=74, 843/1.7=73, 2162=58...(15) HA GLU 113 - HE22 GLN 359 far 0 100 0 - 6.1-7.1 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 6.2-7.6 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.2-7.9 HA3 GLY 94 - HE22 GLN 359 far 0 93 0 - 7.3-8.8 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 7.3-9.4 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.3-9.5 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 8.6-9.3 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 8.8-10.5 HA2 GLY 110 - HE22 GLN 359 far 0 89 0 - 8.9-10.8 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 2 out of 7 assignments used, quality = 0.99: HA GLN 59 + HE22 GLN 59 OK 97 100 98 100 2.9-3.3 1316/3.5=73, 5.5=57, 4.9/4254=47, ~163=46...(11) HA PRO 112 + HE22 GLN 359 OK 75 83 98 93 3.9-4.4 3742/1687=59, 2204/3.5=32, 3805/965=31, 2203/3.5=29...(6) HA ALA 115 - HE22 GLN 359 far 0 76 0 - 5.3-5.7 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 9.0-9.6 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 9.1-10.3 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 9.4-11.1 HA GLN 59 - HE22 GLN 359 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 60 + HE22 GLN 59 far 0 90 0 - 6.0-6.3 HA ALA 117 + HE22 GLN 359 far 0 100 0 - 6.7-7.5 HA THR 56 + HE22 GLN 59 far 0 93 0 - 8.3-9.1 Violated in 20 structures by 0.87 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 92 + H ALA 361 OK 94 95 100 100 2.8-3.7 1666/2.9=90, 132/177=72, ~4145=65, 130=54...(13) QD PHE 50 + H ALA 61 OK 93 96 98 100 3.6-4.9 277/2.9=81, ~2258=57, ~71=56, ~3663=55...(10) HD2 HIS 51 - H ALA 61 far 0 100 0 - 6.1-6.7 QE PHE 92 - H ALA 61 far 0 95 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.50 A increased from 4.86 A): 1 out of 3 assignments used, quality = 0.43: QD TYR 52 + H ALA 61 OK 43 60 73 99 5.1-5.7 1665/2.9=92, ~1602=58, 42/872=46, 248/894=40...(6) HE22 GLN 64 - H ALA 61 far 0 71 0 - 7.1-9.1 QD TYR 52 - H ALA 361 far 0 60 0 - 8.0-8.6 Violated in 12 structures by 0.05 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + H ALA 61 far 0 100 0 - 6.6-7.3 QE TYR 52 + H ALA 361 far 0 100 0 - 9.0-9.6 Violated in 20 structures by 2.17 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 58 + H ALA 61 OK 93 95 100 98 3.8-4.3 1605/2.9=79, 3.5/162=53, 875/177=45, 110/130=26...(8) HA PRO 58 - H ALA 361 far 0 95 0 - 8.9-9.7 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 3 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.9-2.9 2.9=100 HB THR 56 - H ALA 61 far 0 85 0 - 5.9-7.1 HB2 SER 111 - H ALA 361 far 0 100 0 - 9.0-10.8 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 3 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 7.9-9.0 HA THR 56 + H LEU 62 far 0 60 0 - 8.6-9.9 HB2 SER 111 + H LEU 362 far 0 65 0 - 8.9-10.5 Violated in 20 structures by 3.64 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 5.42 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 58 + H LEU 62 OK 92 95 98 100 4.6-5.5 1605/882=93, 872/177=85, 110/132=66, 5.3/877=64...(11) HA PRO 58 - H LEU 362 far 0 95 0 - 8.3-9.3 Violated in 3 structures by 0.01 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 5.02 A increased from 4.23 A): 1 out of 6 assignments used, quality = 1.00: HA ALA 63 + H LEU 62 OK 100 100 100 100 4.5-4.9 3.0/179=98, 5.8=63, 6.0/883=49, 6.0/885=46...(11) HA TYR 52 - H LEU 62 far 0 100 0 - 5.4-5.9 HA GLN 64 - H LEU 62 far 0 89 0 - 7.1-7.9 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.4-8.5 HA ALA 63 - H LEU 362 far 0 100 0 - 9.3-10.4 HA GLU 114 - H LEU 362 far 0 90 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.84: HA GLN 59 + H LEU 62 OK 84 97 88 100 2.9-3.8 2215=69, 1874/883=41, 111/132=38, 2216/179=33...(18) HA PHE 92 - H LEU 62 far 0 68 0 - 4.8-5.7 HA PRO 112 - H LEU 362 far 0 95 0 - 4.9-5.6 HA PHE 92 - H LEU 362 far 0 68 0 - 6.5-7.4 HA GLN 59 - H LEU 362 far 0 97 0 - 7.5-8.2 HA GLN 91 - H LEU 62 far 0 100 0 - 8.4-9.5 HA PRO 112 - H LEU 62 far 0 95 0 - 8.9-10.1 HB3 SER 111 - H LEU 362 far 0 65 0 - 9.6-11.0 Violated in 4 structures by 0.03 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.9-2.9 3.0=100 HA GLU 113 - H LEU 362 far 0 100 0 - 5.6-6.4 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.9-8.0 HD3 PRO 112 - H LEU 362 far 0 97 0 - 6.9-7.6 HA LEU 62 - H LEU 362 far 0 93 0 - 6.9-8.8 HA3 GLY 94 - H LEU 62 far 0 99 0 - 7.8-8.7 HA ARG 66 - H LEU 62 far 0 100 0 - 8.0-9.5 HD2 PRO 97 - H LEU 62 far 0 76 0 - 9.1-9.7 HD3 PRO 112 - H LEU 62 far 0 97 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 64 + H LEU 62 far 7 100 8 - 5.5-6.7 Violated in 20 structures by 0.66 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 5.50 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.86: HG3 GLN 59 + H LEU 62 OK 86 99 88 100 5.0-5.7 3.7/877=89, 2.5/2214=77, 4.9/175=59, 4.9/161=50...(12) HG2 GLU 113 - H LEU 362 far 0 99 0 - 6.6-7.1 HG3 GLN 64 - H LEU 62 far 0 71 0 - 6.9-8.2 HG3 GLN 59 - H LEU 362 far 0 99 0 - 7.9-8.5 Violated in 4 structures by 0.04 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.81: HB2 PRO 112 + H LEU 362 OK 81 85 100 96 3.2-3.9 897/179=61, 4264/4.8=37, 4265/4.8=35, 3794/886=30...(11) QB GLN 59 - H LEU 62 far 0 99 0 - 4.4-5.2 HB2 GLU 60 - H LEU 62 far 0 98 0 - 5.4-6.1 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.4-8.7 QB GLU 67 - H LEU 62 far 0 100 0 - 8.2-10.9 HB2 PRO 112 - H LEU 62 far 0 85 0 - 8.5-9.4 QB GLN 59 - H LEU 362 far 0 99 0 - 9.0-9.6 QB GLU 114 - H LEU 362 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 100 2.4-2.8 1670=86, 2.9/177=50, 1666/132=26, 1603/3.0=24...(20) HB3 PRO 112 - H LEU 362 far 0 97 0 - 4.1-4.9 QB ALA 61 - H LEU 362 far 0 100 0 - 6.6-8.0 HB3 GLU 113 - H LEU 362 far 0 81 0 - 7.4-8.3 HB3 PRO 112 - H LEU 62 far 0 97 0 - 7.5-8.4 HG LEU 96 - H LEU 362 far 0 76 0 - 8.2-11.2 HG LEU 96 - H LEU 62 far 0 76 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 97 99 100 98 2.2-2.4 1.8/885=55, 4.0=49, 899/179=37, 1874/877=28...(17) HB2 LEU 62 - H LEU 362 far 0 99 0 - 5.1-6.6 QB ARG 48 - H LEU 62 far 0 76 0 - 9.4-11.4 HG LEU 89 - H LEU 362 far 0 63 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 + H LEU 62 far 0 100 0 - 3.3-4.7 HG LEU 62 + H LEU 362 far 0 100 0 - 4.0-6.9 QB ALA 115 + H LEU 362 far 0 95 0 - 6.8-7.3 QB ALA 115 + H LEU 62 far 0 95 0 - 9.5-10.0 HB3 LEU 93 + H LEU 62 far 0 76 0 - 9.8-11.4 Violated in 20 structures by 0.70 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.3-3.6 1.8/883=86, 4.0=77, 901/179=44, 3.1/889=28...(17) HB3 LEU 62 - H LEU 362 far 0 90 0 - 5.3-7.3 HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.7-7.3 HB3 LEU 65 - H LEU 362 far 0 85 0 - 9.4-11.1 HB3 LEU 89 - H LEU 362 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.06 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 88 + H LEU 362 OK 97 98 100 99 4.1-5.1 4205/179=71, 150/186=63, 3794/881=59, 4197/3.8=44...(11) QG1 VAL 88 - H LEU 62 far 0 98 0 - 5.2-7.6 QD1 LEU 93 - H LEU 62 far 0 85 0 - 9.7-11.1 Violated in 1 structures by 0.00 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.89 A increased from 4.60 A): 1 out of 5 assignments used, quality = 0.81: QD1 LEU 65 + H LEU 62 OK 81 96 85 100 3.6-5.5 2399=86, 2368/3.0=80, 2261/4.4=45, ~2356=40...(17) QD1 LEU 65 - H LEU 362 far 0 96 0 - 5.7-7.3 QD2 LEU 89 - H LEU 362 far 0 63 0 - 6.7-8.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 9.4-12.4 QD1 LEU 87 - H LEU 362 far 0 68 0 - 9.9-11.7 Violated in 4 structures by 0.06 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.66 A increased from 3.73 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 2.6-4.5 4.4=100 QD2 LEU 62 + H LEU 362 OK 60 100 60 100 3.7-5.3 4210/881=67, 4214/2215=66, 166/132=57, 147/186=42...(20) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H LEU 62 OK 93 98 95 100 2.4-4.1 4.4=68, 3.1/883=67, 3.1/885=58, 4304/3.0=58...(21) QD1 LEU 62 + H LEU 362 OK 79 98 83 98 2.5-4.5 2304=33, 3792/881=31, 2196/2215=31, 2271/3.8=26...(19) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 + H ALA 61 far 0 63 0 - 4.4-5.9 HG2 GLU 60 + H ALA 61 far 0 73 0 - 4.6-5.7 HB2 PRO 58 + H ALA 61 far 0 97 0 - 5.1-6.1 HB2 PRO 58 + H ALA 361 far 0 97 0 - 7.7-8.8 HG2 GLU 67 + H ALA 61 far 0 99 0 - 9.9-11.9 Violated in 20 structures by 0.36 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 4.08 A increased from 3.44 A): 3 out of 7 assignments used, quality = 0.98: HB2 GLU 60 + H ALA 61 OK 92 100 93 100 3.4-4.2 4.1=100 QB GLN 59 + H ALA 61 OK 60 95 65 97 4.1-4.3 2212/172=63, 837/162=52, 2214/177=37, 5.4/872=31...(9) HB2 PRO 112 + H ALA 361 OK 26 71 43 87 3.9-4.9 881/177=59, 897/178=50, 4264/7.3=15, 4265/7.3=15...(7) HB3 GLN 64 - H ALA 61 far 0 87 0 - 8.1-8.9 QB GLU 67 - H ALA 61 far 0 100 0 - 9.2-11.7 QB GLU 114 - H ALA 361 far 0 98 0 - 9.3-9.8 QB GLN 59 - H ALA 361 far 0 95 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.3-2.5 2.9=100 HB3 PRO 112 - H ALA 361 far 0 97 0 - 4.9-6.1 HB3 GLU 113 - H ALA 361 far 0 81 0 - 6.9-7.9 QB ALA 61 - H ALA 361 far 0 100 0 - 7.6-8.7 HG LEU 96 - H ALA 361 far 0 76 0 - 8.0-10.4 HG LEU 96 - H ALA 61 far 0 76 0 - 8.7-11.0 HB3 PRO 112 - H ALA 61 far 0 97 0 - 9.2-10.0 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 115 + H ALA 361 far 0 63 0 - 6.5-6.8 QB ALA 55 + H ALA 61 far 0 100 0 - 9.0-10.1 Violated in 20 structures by 2.63 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 4.57 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 100 3.3-4.5 1600/2.9=72, 1767/4.1=62, 2465/4.1=61, 1776/172=58...(10) HB3 LEU 62 - H ALA 61 far 0 87 0 - 5.2-5.8 HB3 LEU 62 - H ALA 361 far 0 87 0 - 7.0-9.3 HG3 GLN 91 - H ALA 61 far 0 89 0 - 7.7-8.9 HG3 GLN 91 - H ALA 361 far 0 89 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 5.21 A increased from 4.90 A): 1 out of 1 assignment used, quality = 0.90: HG2 GLN 64 + H ALA 63 OK 90 100 90 100 3.7-5.5 2326/900=89, 907/180=86, 2340/202=56, 2329/7.0=30...(7) Violated in 4 structures by 0.03 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 5.33 A increased from 4.49 A): 2 out of 4 assignments used, quality = 0.84: HG2 GLU 113 + H ALA 363 OK 76 92 100 83 4.6-5.3 3841/2.9=72, 7.0/897=38 HG3 GLN 59 + H ALA 63 OK 31 100 33 96 4.7-6.6 880/179=66, 1316/2216=64, 6.8/389=41, 8.8/178=22...(6) HG3 GLN 59 - H ALA 363 far 0 100 0 - 9.6-10.4 QB GLU 90 - H ALA 363 far 0 81 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.81: HB2 PRO 112 + H ALA 363 OK 81 85 100 95 1.8-3.1 881/176=58, 4264/4.8=38, 4265/4.8=36, 3794/4205=35...(9) QB GLN 59 - H ALA 63 far 0 99 0 - 4.4-5.5 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.8-7.1 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.8-6.9 QB GLU 67 - H ALA 63 far 0 100 0 - 6.5-8.7 QB GLU 85 - H ALA 363 far 0 99 0 - 8.5-11.7 QB GLU 114 - H ALA 363 far 0 100 0 - 8.8-9.6 HB2 PRO 112 - H ALA 63 far 0 85 0 - 9.5-10.7 QG GLU 90 - H ALA 363 far 0 76 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 4.09 A increased from 3.45 A): 1 out of 6 assignments used, quality = 0.94: HB2 LEU 62 + H ALA 63 OK 94 99 95 100 2.3-4.2 1878=96, 883/179=79, 1.8/901=67, 2198/2216=34...(10) HB2 LEU 62 - H ALA 363 far 0 99 0 - 6.4-7.9 HG LEU 89 - H ALA 363 far 0 63 0 - 7.5-10.0 QB LEU 84 - H ALA 363 far 0 100 0 - 8.8-11.2 QB ARG 48 - H ALA 63 far 0 76 0 - 9.2-11.3 HG2 ARG 70 - H ALA 63 far 0 92 0 - 9.9-14.5 Violated in 1 structures by 0.01 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 94 2.0-2.3 2.9=80, 911/180=29, 2225/389=23, 2326/895=13...(9) QG ARG 66 - H ALA 63 far 0 60 0 - 4.0-7.1 QB ALA 63 - H ALA 363 far 0 95 0 - 9.6-10.9 QG ARG 66 - H ALA 363 far 0 60 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.46 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 2.8-4.4 4.6=89, 1.8/899=86, 885/179=77, 5.9/900=41...(11) HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.6-6.5 HB3 LEU 62 - H ALA 363 far 0 98 0 - 5.8-7.7 HB3 LEU 89 - H ALA 363 far 0 97 0 - 7.7-9.8 HB3 LEU 65 - H ALA 363 far 0 68 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 5.28 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 97 99 98 100 3.9-5.4 5.1=100 QD2 LEU 62 + H ALA 363 OK 77 99 78 100 3.3-6.0 4210/897=77, 4214/2216=60, 2262/4205=53, 2.1/4311=39...(14) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.28 A increased from 4.44 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.9-5.3 5.1=100 QD1 LEU 62 + H ALA 363 OK 93 98 95 100 3.1-5.5 3792/897=56, 2270/4205=54, 4311=48, 2196/2216=43...(13) Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 100 3.5-4.5 2368/3.6=69, 2.1/2406=61, 2399/179=60, 4282/4205=56...(13) QD2 LEU 89 - H ALA 363 far 3 100 3 - 4.9-6.7 QD1 LEU 65 - H ALA 363 far 0 90 0 - 5.2-7.5 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.5-11.9 QD1 LEU 87 - H ALA 363 far 0 100 0 - 8.8-10.3 QD1 LEU 84 - H ALA 363 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.6-2.4 2339=99, 1.8/908=70, 3.0/909=58, 3.0/910=51...(15) 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 = 0.95: HG3 GLN 64 + H GLN 64 OK 95 100 95 100 1.9-3.5 2351=92, 1.8/907=74, 3.0/909=60, 2335/910=55...(15) HG2 GLU 113 - H GLN 364 far 0 96 0 - 3.6-4.9 HG3 GLN 59 - H GLN 64 far 0 63 0 - 7.7-8.4 HG2 GLN 59 - H GLN 64 far 0 71 0 - 8.0-8.7 Violated in 4 structures by 0.05 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 99 2.2-3.1 2343=68, 1.8/910=57, 3.0/907=46, 3.0/908=45...(15) HB2 LEU 89 - H GLN 364 far 0 83 0 - 7.0-10.5 HG3 GLU 114 - H GLN 364 far 0 90 0 - 8.8-10.9 HG3 GLU 85 - H GLN 364 far 0 65 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.4-3.7 2347=85, 1.8/909=84, 2335/908=60, 3.0/907=59...(16) QB GLU 67 - H GLN 64 far 0 92 0 - 4.5-6.8 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.9-8.7 QB GLN 59 - H GLN 64 far 0 65 0 - 6.0-6.7 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.4-7.4 QB GLU 85 - H GLN 364 far 0 93 0 - 6.9-11.1 QB GLU 114 - H GLN 364 far 0 76 0 - 8.4-9.3 QG GLU 53 - H GLN 64 far 0 90 0 - 9.3-10.0 Violated in 1 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 1.5-2.1 1697=98, 900/180=42, 2326/907=29, 1698/181=29...(11) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.6-13.4 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 = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.1-2.6 3.5=88, 3.0/915=34, 2339/188=31, 2321/917=24...(7) Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.5-3.1 3.5=100 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 4.4-7.4 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 60 + HE21 GLN 64 far 0 93 0 - 4.0-5.3 HG2 GLU 67 + HE21 GLN 64 far 0 99 0 - 6.0-8.1 HG2 GLU 114 + HE21 GLN 364 far 0 78 0 - 9.6-13.0 Violated in 20 structures by 1.04 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.1-4.6 4.6=98, 3.0/912=85, 2335/3.5=84, 910/188=57...(9) HB2 GLU 60 - HE21 GLN 64 far 0 97 0 - 5.4-6.6 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.1-8.7 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.1-8.7 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 7.7-8.8 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 7.7-10.2 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.2-10.3 QB GLU 85 - HE21 GLN 364 far 0 93 0 - 9.2-13.2 Violated in 1 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 60 + HE21 GLN 64 far 7 100 8 - 3.8-6.6 HB2 GLU 113 + HE21 GLN 364 far 0 97 0 - 4.8-7.8 Violated in 19 structures by 0.87 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 63 + HE21 GLN 64 OK 94 100 95 99 2.7-4.8 2321/3.5=73, 1697/188=69, 926/1.7=62, 5.8/915=39...(7) QB ALA 117 - HE21 GLN 364 far 0 65 0 - 7.2-9.0 Violated in 2 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 - 8.7-10.7 Violated in 20 structures by 5.10 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 5.35 A increased from 4.51 A): 1 out of 2 assignments used, quality = 0.74: QG2 THR 56 + HE21 GLN 64 OK 74 100 88 85 4.4-5.6 2231/2242=62, 2229/2238=60 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 9.7-12.0 Violated in 4 structures by 0.04 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.50 A increased from 5.08 A): 1 out of 1 assignment used, quality = 0.56: QD1 LEU 68 + HE21 GLN 64 OK 56 73 78 99 4.5-5.7 929/1.7=81, 2497/3.5=56, 2499/3.5=55, 2513/188=40...(7) Violated in 6 structures by 0.04 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.6 3.5=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 3 assignments used, quality = 0.94: HG3 GLN 64 + HE22 GLN 64 OK 94 97 98 100 3.6-3.9 3.5=100 HG2 GLU 113 - HE22 GLN 364 far 2 99 3 - 3.4-9.1 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.7-12.8 Violated in 2 structures by 0.01 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 60 + HE22 GLN 64 far 0 81 0 - 4.8-6.1 HG2 GLU 67 + HE22 GLN 64 far 0 100 0 - 5.1-8.3 HG2 GLU 114 + HE22 GLN 364 far 0 92 0 - 8.7-14.7 Violated in 20 structures by 1.58 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.89 A increased from 4.35 A): 1 out of 8 assignments used, quality = 0.95: HB3 GLN 64 + HE22 GLN 64 OK 95 100 95 100 4.0-5.0 4.6=100 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 5.5-9.2 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.2-10.1 HB2 GLU 60 - HE22 GLN 64 far 0 97 0 - 6.6-7.8 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 6.7-11.8 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 7.6-9.9 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.1-10.5 QB GLU 85 - HE22 GLN 364 far 0 93 0 - 9.1-14.0 Violated in 1 structures by 0.02 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLU 113 + HE22 GLN 364 far 12 97 13 - 3.5-9.5 HB3 GLU 60 + HE22 GLN 64 far 0 76 0 - 4.9-7.7 HG LEU 68 + HE22 GLN 64 far 0 96 0 - 6.1-9.0 Violated in 16 structures by 1.20 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.52: QB ALA 63 + HE22 GLN 64 OK 52 100 53 100 2.6-6.2 917/1.7=95, 2321/3.5=87, 911/388=67, 5.0/394=51...(6) QB ALA 117 - HE22 GLN 364 far 0 65 0 - 7.2-10.2 Violated in 8 structures by 0.13 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 8.8-11.5 Violated in 20 structures by 5.67 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QG2 THR 56 + HE22 GLN 64 far 0 100 0 - 4.8-6.5 Violated in 20 structures by 1.69 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.50 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.64: QD1 LEU 68 + HE22 GLN 64 OK 64 89 73 99 4.3-5.8 920/1.7=81, 2497/3.5=67, 2499/3.5=67, 2513/388=43...(6) Violated in 7 structures by 0.06 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 2.1-2.9 4.0=65, 1.8/933=64, 3.0/935=52, 3.1/936=46...(17) QB ARG 70 - H LEU 65 far 0 68 0 - 7.2-8.5 QB ARG 46 - H LEU 65 far 0 63 0 - 7.4-9.4 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 4 assignments used, quality = 0.94: HB2 GLN 64 + H LEU 65 OK 94 97 98 99 2.1-3.5 2344=67, 1.8/2348=55, 909/201=55, 3.0/939=42...(14) HB VAL 88 - H LEU 365 far 0 57 0 - 4.8-7.8 HB VAL 88 - H LEU 65 far 0 57 0 - 5.9-9.3 HB2 LEU 89 - H LEU 365 far 0 65 0 - 7.3-10.9 Violated in 1 structures by 0.02 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 1 out of 7 assignments used, quality = 0.92: HB3 GLN 64 + H LEU 65 OK 92 100 93 100 3.4-4.4 4.3=100 HB2 LEU 68 - H LEU 65 far 8 85 10 - 3.8-7.1 QB GLU 67 - H LEU 65 far 0 78 0 - 4.5-6.6 QB GLU 85 - H LEU 365 far 0 81 0 - 8.0-11.4 HB2 GLU 60 - H LEU 65 far 0 87 0 - 8.1-9.6 QB GLN 71 - H LEU 65 far 0 100 0 - 9.1-11.0 QG GLU 53 - H LEU 65 far 0 98 0 - 9.9-11.0 Violated in 2 structures by 0.01 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.4-3.6 4.0=82, 1.8/930=81, 3.0/935=60, 3.1/936=53...(20) HB3 LEU 89 - H LEU 365 far 0 87 0 - 7.8-10.4 HB3 LEU 65 - H LEU 365 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 3.7-4.1 1698=81, 1697/201=79, 2.9/202=61, 2326/2340=43...(18) HG3 ARG 70 - H LEU 65 far 0 81 0 - 7.9-11.6 Violated in 3 structures by 0.01 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.9-3.3 2.1/936=59, 3.0/930=55, 2393=52, 2.1/937=51...(17) QD2 LEU 87 - H LEU 365 far 0 73 0 - 5.6-7.8 QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.7-7.0 QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.6-9.0 HG LEU 65 - H LEU 365 far 0 100 0 - 9.1-10.9 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 6 assignments used, quality = 0.97: QD1 LEU 65 + H LEU 65 OK 97 100 98 100 2.8-3.8 2400=80, 2.1/935=76, 3.1/930=62, 2.1/937=61...(21) QD2 LEU 89 - H LEU 365 far 0 81 0 - 5.4-7.6 QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.5-10.1 QD1 LEU 65 - H LEU 365 far 0 100 0 - 6.7-7.7 QD1 LEU 84 - H LEU 365 far 0 85 0 - 7.5-10.5 QD1 LEU 87 - H LEU 365 far 0 85 0 - 7.9-9.2 Violated in 5 structures by 0.01 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.3-4.1 2408=88, 2.1/935=86, 2.1/936=81, 168/3.0=72...(22) QD2 LEU 65 - H LEU 365 far 0 100 0 - 7.0-8.5 HG2 ARG 44 - H LEU 65 far 0 97 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.50 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.67: QD2 LEU 62 + H LEU 65 OK 67 99 68 100 4.6-5.8 3.9/203=78, 2366/930=72, 2315=72, 2367/933=69...(14) QD2 LEU 62 - H LEU 365 poor 19 99 25 77 5.1-7.8 4281/2400=27, 948/4.6=22, 2315=22, 779/2293=17...(7) Violated in 7 structures by 0.07 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.86: HG2 GLN 64 + H LEU 65 OK 86 90 95 100 2.7-4.6 2340=82, 3.0/931=78, 2339/201=67, 3.0/2348=66...(14) HA ARG 44 - H LEU 65 far 0 76 0 - 8.4-10.3 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.5-10.1 Violated in 1 structures by 0.01 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.85: HD2 ARG 66 + H ARG 66 OK 85 87 98 100 1.7-3.9 3.2/941=76, 2.5/942=75, 1.8/2439=58, 2441=46...(15) HB3 PHE 92 - H ARG 366 far 0 83 0 - 6.5-7.6 HD2 ARG 66 - H ARG 366 far 0 87 0 - 7.0-12.2 HB3 PHE 92 - H ARG 66 far 0 83 0 - 7.7-9.3 Violated in 1 structures by 0.01 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 98 2.1-2.9 3.3=69, 2.1/942=45, 952/209=31, 3.2/940=29...(13) QB ARG 66 - H ARG 366 far 0 98 0 - 6.2-8.7 QB ALA 61 - H ARG 66 far 0 76 0 - 7.3-8.2 QB ALA 61 - H ARG 366 far 0 76 0 - 9.4-11.7 HB2 LYS 80 - H ARG 366 far 0 100 0 - 9.8-12.7 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 7 assignments used, quality = 0.94: QG ARG 66 + H ARG 66 OK 94 99 95 100 1.4-3.7 2.1/941=83, 4.3=59, 2.5/940=52, 953/209=42...(16) QG ARG 66 - H ARG 366 far 0 99 0 - 7.3-10.7 QB ALA 95 - H ARG 66 far 0 60 0 - 7.6-8.7 QB ALA 95 - H ARG 366 far 0 60 0 - 8.5-9.5 QB ALA 43 - H ARG 66 far 0 68 0 - 8.6-10.3 Violated in 3 structures by 0.03 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 4.14 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.95: HB3 LEU 65 + H ARG 66 OK 95 100 95 100 2.1-4.3 4.2=95, 3.1/946=54, 3.1/947=50, 933/4.6=46...(18) HB3 LEU 89 - H ARG 366 far 0 87 0 - 6.1-8.2 HB3 LEU 65 - H ARG 366 far 0 100 0 - 7.8-10.3 HB3 LEU 86 - H ARG 366 far 0 95 0 - 9.9-11.5 Violated in 1 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 4.10 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.92: QG2 VAL 88 + H ARG 366 OK 92 100 93 100 2.5-4.4 3162=96, 4234/2.9=73, 3145/3.1=69, 2.1/2767=60...(15) QG2 VAL 88 - H ARG 66 far 10 100 10 - 3.4-5.3 Violated in 2 structures by 0.02 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.61 A increased from 3.88 A): 1 out of 6 assignments used, quality = 0.91: QG1 VAL 88 + H ARG 366 OK 91 98 93 100 2.4-4.8 2767=92, 2.1/944=85, 4199/3.1=76, 3845/2.9=73...(18) QG1 VAL 88 - H ARG 66 far 0 98 0 - 5.4-7.2 QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.4-9.2 QD2 LEU 86 - H ARG 366 far 0 68 0 - 7.8-9.1 Violated in 4 structures by 0.03 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.43 A increased from 4.17 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.6-4.4 4.9=75, 2.1/947=69, 3.1/943=66, 936/4.6=51...(19) QD2 LEU 89 - H ARG 366 far 4 81 5 - 4.4-7.0 QD1 LEU 87 - H ARG 66 far 0 85 0 - 4.7-8.8 QD1 LEU 65 - H ARG 366 far 0 100 0 - 5.3-6.8 QD1 LEU 87 - H ARG 366 far 0 85 0 - 5.5-7.0 QD1 LEU 84 - H ARG 366 far 0 85 0 - 5.8-8.1 QD2 LEU 89 - H ARG 66 far 0 81 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 1.2-4.7 4.9=88, 2.1/946=80, 168/3.6=75, 3.1/943=72...(19) QD2 LEU 65 - H ARG 366 far 0 100 0 - 5.2-7.1 Violated in 1 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.50 A increased from 5.00 A): 2 out of 6 assignments used, quality = 0.67: QD2 LEU 62 + H ARG 66 OK 49 93 53 100 4.8-6.3 2367/943=65, 2366/4.2=62, 2374/947=53, 5.9/2319=52...(11) QD2 LEU 62 + H ARG 366 OK 36 93 43 90 4.6-7.1 4207/945=59, 3148/944=49, 4281/5.0=25, 2375/5.4=14...(6) QD1 LEU 73 - H ARG 66 far 0 98 0 - 8.4-9.6 QD1 LEU 73 - H ARG 366 far 0 98 0 - 9.0-10.2 Violated in 2 structures by 0.03 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.86: HD2 ARG 66 + H GLU 67 OK 86 89 98 100 1.6-4.8 2.5/953=82, 3.2/952=79, 1.8/2434=60, 2436=57...(16) HA CYS 69 - H GLU 67 far 0 97 0 - 5.9-7.4 HD2 ARG 66 - H GLU 367 far 0 89 0 - 8.8-13.7 HB2 PHE 92 - H GLU 367 far 0 100 0 - 8.9-10.2 Violated in 1 structures by 0.01 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.90 A increased from 3.67 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLU 67 + H GLU 67 OK 97 100 98 100 1.9-3.9 2472=89, 2.5/951=84, 1.8/2468=63, 2454/214=41...(14) HG2 GLU 85 - H GLU 367 far 0 92 0 - 6.8-11.0 Violated in 3 structures by 0.01 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.0-2.9 2479=76, 2.5/950=35, 2.5/2468=27, 4.0/217=26...(17) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.5-5.4 QB GLU 85 - H GLU 367 far 0 100 0 - 4.7-8.2 QB GLN 71 - H GLU 67 far 0 87 0 - 6.0-7.6 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.9-8.1 QB GLN 59 - H GLU 67 far 0 95 0 - 9.5-10.5 QG GLU 90 - H GLU 367 far 0 89 0 - 9.7-12.3 HG3 MET 83 - H GLU 367 far 0 65 0 - 9.8-13.1 Violated in 1 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.74 A increased from 3.33 A): 1 out of 4 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 1.8-3.7 3.8=93, 941/209=64, 2.1/953=60, 3.2/949=39...(20) HB2 LYS 80 - H GLU 367 far 0 100 0 - 7.5-10.7 QB ARG 66 - H GLU 367 far 0 98 0 - 8.6-10.2 QB ALA 61 - H GLU 67 far 0 76 0 - 9.0-10.1 Violated in 2 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.7-3.5 2.1/952=80, 4.5=77, 942/209=62, 2462/951=62...(17) QB ALA 63 - H GLU 67 far 0 65 0 - 4.9-5.8 QG ARG 66 - H GLU 367 far 0 92 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 6 assignments used, quality = 0.66: HB3 LEU 65 + H GLU 67 OK 66 98 68 100 4.3-6.5 4.2/209=85, 6.2/952=53, 6.2/214=53, 7.2/953=39...(14) HB3 LEU 89 - H GLU 367 far 0 71 0 - 5.7-8.5 HB3 LEU 86 - H GLU 367 far 0 83 0 - 8.2-11.5 HB3 LEU 65 - H GLU 367 far 0 98 0 - 9.8-11.9 Violated in 7 structures by 0.14 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.60 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.83 A increased from 4.55 A): 3 out of 7 assignments used, quality = 0.85: QD2 LEU 87 + H GLU 367 OK 60 89 90 75 3.9-5.7 4226/3.6=67, 2.1/957=11, 6.6/2762=10, 8.0/957=4 HG LEU 65 + H GLU 67 OK 47 99 48 99 4.2-6.3 5.0/209=60, 3.0/954=55, 6.6/952=35, 6.9/214=32...(12) QD2 LEU 68 + H GLU 67 OK 28 92 30 100 4.2-6.2 4.5/217=65, 2.1/2527=61, 2457/950=54, 2451/2468=49...(14) QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.3-7.8 HG LEU 65 - H GLU 367 far 0 99 0 - 9.9-12.0 Violated in 1 structures by 0.00 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 4 out of 8 assignments used, quality = 0.78: QD1 LEU 65 + H GLU 67 OK 42 100 43 100 3.7-6.4 946/209=82, 3.1/954=69, 6.3/952=52, 4283/953=51...(16) QD1 LEU 84 + H GLU 367 OK 39 85 53 87 4.1-7.2 ~3008=61, 4315/2602=60, 990/195=7, 2413/4.4=6 QD2 LEU 89 + H GLU 367 OK 22 81 40 69 4.7-6.8 3185/2436=36, 2413/4.4=20, 2427/3.9=18, 8.0/956=13 QD1 LEU 87 + H GLU 367 OK 21 85 30 84 4.8-7.0 2.1/956=40, 2431/3.6=32, 2427/3.9=26, 2567/2602=21...(7) QD1 LEU 87 - H GLU 67 far 0 85 0 - 5.7-9.0 QD1 LEU 65 - H GLU 367 far 0 100 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.94: H CYS 69 + H LEU 68 OK 94 100 100 94 2.0-2.8 4.6=39, 4.1/972=37, 4.7/971=28, 4.7/970=25...(13) H GLU 60 - H ALA 416 far 0 62 0 - 3.6-4.2 H GLN 105 - H ALA 116 far 0 61 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.3-3.6 3.6=100 HA GLU 60 - H ALA 416 far 0 69 0 - 4.8-5.3 HA2 GLY 57 - H ALA 416 far 0 70 0 - 4.9-5.6 HA ALA 117 - H ALA 116 far 0 42 0 - 5.4-5.6 HA LEU 118 - H ALA 116 far 0 48 0 - 6.9-7.2 HA LEU 86 - H LEU 368 far 0 71 0 - 9.7-12.5 HA GLU 60 - H LEU 68 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 - H ALA 116 far 0 69 0 - 4.4-4.7 HA GLU 85 - H LEU 368 far 0 99 0 - 5.3-9.4 HD2 PRO 58 - H ALA 416 far 0 65 0 - 6.4-6.9 HA ALA 63 - H LEU 68 far 0 78 0 - 6.6-7.7 HA ALA 63 - H ALA 416 far 0 49 0 - 7.2-7.8 HA TYR 52 - H ALA 416 far 0 49 0 - 8.0-8.7 HA LEU 96 - H ALA 116 far 0 64 0 - 8.3-8.7 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 5 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 1.7-2.8 217=85, 951/4.0=47, 199/959=25, 950/2477=24...(15) QE PHE 47 - H LEU 68 far 0 73 0 - 4.4-5.8 HH2 TRP 72 - H LEU 68 far 0 100 0 - 6.7-8.2 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 6.9-9.0 HH2 TRP 72 - H LEU 368 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 5.22 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 99 5.0-5.2 162/2.9=82, 1688/982=80, ~176=57, 3893/3.0=44...(7) Violated in 1 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.99: HE22 GLN 59 + H ALA 416 OK 99 99 100 100 2.9-3.6 1656/2.9=84, 1687/1691=78, 3892/3.0=71, 3.5/2223=70...(14) QD PHE 92 - H ALA 116 far 0 100 0 - 5.4-5.7 H PHE 50 - H LEU 68 far 0 40 0 - 7.5-8.7 H LEU 96 - H ALA 116 far 0 95 0 - 9.4-9.7 HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 116 + H ALA 116 OK 95 95 100 100 2.7-2.7 3.0=100 HA LEU 65 - H LEU 68 poor 11 53 53 40 2.8-4.2 2485/4.5=29, 5.4/2446=8, 2387/4.6=8 HA ALA 115 - H ALA 116 far 0 100 0 - 3.6-3.6 HA GLN 59 - H ALA 416 far 0 87 0 - 4.3-4.4 HA LEU 89 - H ALA 116 far 0 100 0 - 7.9-8.4 HA LEU 89 - H LEU 368 far 0 72 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 2 out of 5 assignments used, quality = 0.87: HA CYS 69 + H LEU 68 OK 78 78 100 100 4.6-5.4 2.9/959=97, 6.4=61, 6.1/972=55, 6.3/971=50...(8) HD2 ARG 66 + H LEU 68 OK 42 100 48 88 3.5-6.9 949/963=67, 184/6.5=42, 2441/8.0=28, 2803/4.0=17 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.0-6.5 HD2 ARG 66 - H ALA 416 far 0 71 0 - 8.8-12.4 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.22 A increased from 3.55 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.6-4.2 809/2.9=85, 2.1/971=83, 4.5=80, 3.1/972=72...(13) QD2 LEU 87 - H LEU 368 far 0 60 0 - 4.4-6.5 QG2 VAL 119 - H ALA 116 far 0 65 0 - 5.1-6.3 HG LEU 65 - H LEU 68 far 0 99 0 - 5.2-7.1 QD2 LEU 87 - H LEU 68 far 0 60 0 - 7.1-8.8 HG LEU 65 - H ALA 416 far 0 70 0 - 9.8-11.5 Violated in 1 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.8-3.6 2514=62, 3.1/972=59, 2.1/970=58, 195/2.9=54...(15) Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.88: HB3 LEU 68 + H LEU 68 OK 88 90 98 99 2.2-3.6 3.7=86, 3.1/971=48, 3.1/970=41, 4.1/959=41...(13) QB ALA 117 - H ALA 116 far 0 68 0 - 4.4-4.6 QB ALA 63 - H ALA 416 far 0 56 0 - 4.8-5.2 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.1-8.7 QB ALA 63 - H LEU 68 far 0 87 0 - 6.4-6.9 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.1-8.0 HG3 ARG 70 - H LEU 368 far 0 100 0 - 9.8-14.8 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.8-11.1 Violated in 1 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 2 out of 12 assignments used, quality = 0.73: QB GLN 59 + H ALA 416 OK 63 65 100 97 1.5-1.7 2.5/2223=42, 1620/2.9=41, 2211=34, 3889/3.0=24...(18) QB GLU 67 + H LEU 68 OK 28 73 43 88 2.4-3.5 4.0=46, 3.3/963=38, 2.5/2477=22, 2.5/2476=21...(9) HB2 GLU 60 - H ALA 416 far 0 38 0 - 4.4-6.2 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.7-5.8 QB GLU 114 - H ALA 116 far 0 59 0 - 5.0-5.4 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.2-6.0 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.4-6.7 QB GLU 85 - H LEU 368 far 0 71 0 - 6.1-10.1 HB3 PRO 58 - H ALA 416 far 0 48 0 - 6.2-6.5 QB PRO 75 - H LEU 368 far 0 98 0 - 8.2-9.3 HB2 PRO 112 - H LEU 368 far 0 100 0 - 9.0-9.8 QB GLN 105 - H ALA 116 far 0 72 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 0 out of 10 assignments used, quality = 0.00: HG LEU 118 + H ALA 116 far 0 64 0 - 4.6-4.9 HB2 LEU 65 + H LEU 68 far 0 100 0 - 5.0-6.4 HB3 GLU 113 + H ALA 116 far 0 36 0 - 6.2-6.6 HB VAL 104 + H ALA 116 far 0 56 0 - 6.4-7.9 QB ARG 46 + H LEU 68 far 0 76 0 - 6.5-8.2 HB2 LEU 93 + H ALA 116 far 0 58 0 - 8.1-9.5 HG LEU 122 + H ALA 116 far 0 64 0 - 8.4-9.9 HB3 GLU 81 + H LEU 368 far 0 99 0 - 8.8-12.1 HB3 GLU 113 + H LEU 368 far 0 60 0 - 8.9-10.1 QB ARG 123 + H ALA 116 far 0 42 0 - 9.5-10.4 Violated in 20 structures by 0.53 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.78 A increased from 3.82 A): 2 out of 10 assignments used, quality = 0.74: HA GLU 113 + H ALA 116 OK 65 65 100 99 4.2-4.7 2.9/544=64, 3842/2.9=54, 3824=36, 5.5/3860=35...(10) HA ARG 66 + H LEU 68 OK 26 44 63 96 3.7-5.5 3.6/217=54, 6.5=40, 2546/6.6=26, 6.9/2476=25...(13) HD3 PRO 58 - H ALA 416 far 10 97 10 - 4.7-5.2 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.6-6.9 HA GLU 81 - H LEU 368 far 0 69 0 - 7.2-10.6 HA ARG 48 - H LEU 68 far 0 68 0 - 7.8-9.2 HA2 GLY 110 - H ALA 116 far 0 99 0 - 7.9-9.3 HA VAL 104 - H ALA 116 far 0 63 0 - 8.0-9.0 HA GLU 113 - H LEU 368 far 0 40 0 - 9.7-10.6 QA GLY 128 - H ALA 116 far 0 95 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 2 out of 12 assignments used, quality = 0.96: QB GLN 59 + H ALA 416 OK 95 96 100 99 1.5-1.7 2.5/2223=48, 1620/2.9=48, 2211=45, 3889/3.0=28...(20) QB GLU 67 + H LEU 68 OK 29 46 70 90 2.4-3.5 4.0=58, 3.3/217=31, 2.5/2476=24, 2.5/2477=21...(9) HB2 GLU 60 - H ALA 416 far 0 63 0 - 4.4-6.2 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.7-5.8 QB GLU 114 - H ALA 116 far 0 90 0 - 5.0-5.4 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.2-6.0 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.4-6.7 QB GLU 85 - H LEU 368 far 0 44 0 - 6.1-10.1 HB3 PRO 58 - H ALA 416 far 0 76 0 - 6.2-6.5 QB PRO 75 - H LEU 368 far 0 68 0 - 8.2-9.3 HB2 PRO 112 - H LEU 368 far 0 72 0 - 9.0-9.8 QB GLN 105 - H ALA 116 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 + H ALA 116 far 0 100 0 - 7.3-7.7 QD1 LEU 73 + H LEU 68 far 0 72 0 - 7.6-8.8 QD2 LEU 62 + H LEU 68 far 0 71 0 - 7.7-9.1 QD2 LEU 62 + H LEU 368 far 0 71 0 - 8.0-10.6 QD2 LEU 62 + H ALA 416 far 0 100 0 - 8.8-9.7 QD1 LEU 73 + H LEU 368 far 0 72 0 - 9.2-10.5 HB3 ARG 44 + H LEU 68 far 0 62 0 - 10.0-11.2 Violated in 20 structures by 1.42 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 62 + H ALA 116 far 0 96 0 - 6.6-7.1 QD1 LEU 62 + H ALA 416 far 0 96 0 - 7.5-8.3 QD1 LEU 62 + H LEU 368 far 0 65 0 - 8.2-11.0 QD1 LEU 62 + H LEU 68 far 0 65 0 - 8.8-11.0 Violated in 20 structures by 1.82 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 84 + H LEU 368 far 3 62 5 - 4.4-7.6 QD1 LEU 65 + H LEU 68 far 0 72 0 - 4.5-7.0 QD1 LEU 87 + H LEU 68 far 0 62 0 - 5.8-9.2 QD1 LEU 87 + H LEU 368 far 0 62 0 - 6.2-8.1 QD2 LEU 89 + H LEU 368 far 0 59 0 - 6.5-8.9 QD2 LEU 89 + H ALA 116 far 0 90 0 - 6.6-7.3 QD1 LEU 65 + H LEU 368 far 0 72 0 - 8.4-10.0 QD1 LEU 65 + H ALA 416 far 0 100 0 - 9.0-10.1 QD1 LEU 65 + H ALA 116 far 0 100 0 - 9.3-11.4 Violated in 15 structures by 0.32 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.36 A increased from 3.87 A): 1 out of 7 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.6-4.2 4.5=88, 809/2.9=85, 2.1/2514=61, 2.1/2528=47...(13) QD2 LEU 87 - H LEU 368 far 1 51 3 - 4.4-6.5 QG2 VAL 119 - H ALA 116 far 0 100 0 - 5.1-6.3 HG LEU 65 - H LEU 68 far 0 72 0 - 5.2-7.1 QD2 LEU 87 - H LEU 68 far 0 51 0 - 7.1-8.8 HG LEU 65 - H ALA 416 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.1 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.1-8.8 HB2 LEU 73 - H LEU 368 far 0 70 0 - 9.9-11.6 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 5 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 2.2-2.4 1691=88, 2.9/565=53, 3742/3805=23, 1688/964=19...(16) HG LEU 62 - H ALA 116 far 0 99 0 - 8.7-9.9 HG LEU 62 - H LEU 68 far 0 69 0 - 8.8-11.3 HG LEU 62 - H ALA 416 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 1 out of 10 assignments used, quality = 0.68: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.2-3.6 3.7=100 QB ALA 117 - H ALA 116 far 0 100 0 - 4.4-4.6 QB ALA 63 - H ALA 416 far 0 71 0 - 4.8-5.2 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.1-8.7 QB ALA 63 - H LEU 68 far 0 44 0 - 6.4-6.9 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.1-8.0 HB3 LYS 80 - H LEU 368 far 0 42 0 - 7.7-10.9 HG3 ARG 70 - H LEU 368 far 0 71 0 - 9.8-14.8 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.93: HB2 CYS 69 + H CYS 69 OK 93 96 100 98 2.2-3.0 2552=70, 1.8/986=67, 2551/194=33, 312/91=30...(8) HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.9-8.4 HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.6-10.1 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 99 3.3-3.7 2545=86, 1.8/984=79, 4.7/198=37, 311/91=35...(7) HG2 PRO 112 - H CYS 369 far 0 78 0 - 8.9-10.2 HB3 CYS 69 - H CYS 369 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 4.22 A increased from 3.75 A): 1 out of 7 assignments used, quality = 0.57: HB2 LEU 68 + H CYS 69 OK 57 57 100 100 2.6-4.0 4.1=100 QB GLN 71 - H CYS 69 far 5 99 5 - 4.3-6.4 QB GLU 67 - H CYS 69 far 5 97 5 - 4.2-5.6 HB3 GLN 64 - H CYS 69 far 0 99 0 - 5.9-7.1 QB GLU 85 - H CYS 369 far 0 97 0 - 7.5-10.8 QG GLU 90 - H CYS 69 far 0 99 0 - 9.3-12.6 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.8-12.8 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 4 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.5=100 HD3 ARG 70 - H ARG 70 poor 16 78 20 - 1.6-6.0 HD3 ARG 70 - H ARG 370 far 0 78 0 - 6.7-10.6 HA CYS 69 - H ARG 370 far 0 68 0 - 9.9-12.2 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 6 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.1-2.6 3.3=88, 276/222=36, 2.5/2603=29, 2.5/2607=27...(14) QG PRO 75 - H ARG 370 far 0 98 0 - 4.5-7.0 QB ARG 70 - H ARG 370 far 0 89 0 - 5.8-8.5 QB GLU 76 - H ARG 370 far 0 100 0 - 7.8-11.0 QG PRO 75 - H ARG 70 far 0 98 0 - 8.4-10.6 QB GLN 82 - H ARG 370 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.78 A increased from 4.03 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 84 + H ARG 370 OK 86 100 88 99 3.4-5.0 3026/222=61, 2.3/4249=55, 4315/6.0=44, 2573/3.3=39...(10) QD1 LEU 87 + H ARG 370 OK 69 100 85 82 3.5-5.4 3117/2607=41, 2573/3.3=31, 2572/2603=22, 4272/4249=20...(7) QD1 LEU 87 + H ARG 70 OK 41 100 48 86 2.3-5.5 2560/2544=35, 3094/136=28, 1933/991=27, 205/195=23...(9) ?HB3 LEU 73 - H ARG 70 far 12 95 13 - 4.5-5.9 QD1 LEU 65 - H ARG 70 far 5 95 5 - 4.6-6.9 QD1 LEU 84 - H ARG 70 far 0 100 0 - 6.3-9.5 QD1 LEU 65 - H ARG 370 far 0 95 0 - 7.2-8.9 QD2 LEU 89 - H ARG 370 far 0 100 0 - 7.7-10.5 QD2 LEU 89 - H ARG 70 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.50 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.87: ?HB3 LEU 73 + H ARG 70 OK 87 100 88 99 4.5-5.9 208/136=91, 2559/2544=80, 1904/3.0=67, 1933/990=14 QD2 LEU 68 - H ARG 70 far 0 73 0 - 6.1-7.4 Violated in 6 structures by 0.04 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.50 A increased from 4.64 A): 2 out of 4 assignments used, quality = 0.89: ?HB3 LEU 73 + H ARG 70 OK 80 99 88 93 4.5-5.9 2554/3.5=87, 2557/2544=42 QG2 VAL 88 + H ARG 70 OK 45 100 58 78 5.1-6.2 2561/2551=59, 2557/2544=28, 3164/98=18, 6.6/990=9 QG2 VAL 88 - H ARG 370 lone 10 100 58 17 4.9-6.4 6.6/990=15, 2561/2551=1 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + H ARG 74 far 0 100 0 - 5.3-7.9 HD3 ARG 78 + H ARG 74 far 0 100 0 - 5.6-9.1 HB3 TRP 72 + H ARG 374 far 0 100 0 - 9.9-12.9 Violated in 20 structures by 1.30 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 4.37 A increased from 3.50 A): 3 out of 7 assignments used, quality = 0.97: QD ARG 74 + H ARG 74 OK 78 98 80 99 1.9-4.9 1270/3.9=68, 5.1=64, ~1265=45, 3.2/996=28...(14) HD3 PRO 75 + H ARG 74 OK 65 68 100 95 2.7-4.3 4.8=76, 1.8/2706=26, 7.4/290=20, 4.8/996=19...(10) HD3 PRO 75 + H ARG 374 OK 63 68 93 100 2.5-4.7 1.8/313=91, 2.2/995=75, 2704=33, 5.6/292=28...(12) HD2 ARG 70 - H ARG 374 poor 19 73 30 87 1.9-9.7 1.8/2605=45, 2606=32, 2592/4.8=30, 1783/5.2=18...(11) QD ARG 74 - H ARG 374 far 2 98 3 - 4.2-8.6 HD2 ARG 70 - H ARG 74 far 2 73 3 - 4.3-9.5 HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.26 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.90: QG PRO 75 + H ARG 374 OK 90 98 95 96 1.8-4.4 2.2/313=83, 2.2/2704=34, 3265/4.6=32, 4.8/292=31...(10) QG PRO 75 - H ARG 74 far 0 98 0 - 4.6-5.9 QB ARG 70 - H ARG 374 far 0 89 0 - 4.7-8.3 QB GLU 76 - H ARG 374 far 0 100 0 - 4.8-7.2 QB ARG 70 - H ARG 74 far 0 89 0 - 5.4-7.5 QB GLU 76 - H ARG 74 far 0 100 0 - 7.1-8.9 QB GLN 82 - H ARG 74 far 0 100 0 - 7.3-9.7 Violated in 2 structures by 0.02 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 2 out of 15 assignments used, quality = 0.83: QE MET 83 + H ARG 74 OK 70 100 83 85 2.0-3.8 2648/3.6=34, 4128/290=31, 1897/4.6=22, 1643/5.9=21...(9) HB3 ARG 74 + H ARG 74 OK 45 63 75 95 2.6-4.0 3.9=80, ~1265=25, 6.7/290=15, 4.8/2704=14...(11) ?HB3 LEU 73 - H ARG 74 poor 9 26 35 - 3.2-4.6 HG2 ARG 70 - H ARG 374 far 2 71 3 - 3.4-9.8 HB3 ARG 74 - H ARG 374 far 0 63 0 - 4.0-7.2 HG2 ARG 70 - H ARG 74 far 0 71 0 - 4.3-9.0 HG2 ARG 78 - H ARG 74 far 0 100 0 - 4.5-9.6 QE MET 83 - H ARG 374 far 0 100 0 - 6.1-8.0 QD LYS 80 - H ARG 74 far 0 63 0 - 6.5-10.4 QB LEU 84 - H ARG 74 far 0 93 0 - 6.9-9.8 QB LEU 84 - H ARG 374 far 0 93 0 - 7.3-10.5 QD LYS 80 - H ARG 374 far 0 63 0 - 7.4-10.6 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.5-10.4 HG2 ARG 78 - H ARG 374 far 0 100 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + H ARG 74 poor 14 56 25 - 3.2-4.6 HG3 ARG 70 + H ARG 374 far 0 90 0 - 3.8-9.0 HB3 ARG 78 + H ARG 74 far 0 90 0 - 3.8-6.8 HG3 ARG 70 + H ARG 74 far 0 90 0 - 4.7-8.3 HB3 ARG 78 + H ARG 374 far 0 90 0 - 8.0-10.3 Violated in 14 structures by 0.35 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.54 A increased from 4.27 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.6-4.6 4.6=95, 1.8/999=75, 4.0/290=66, 3.0/1003=30...(16) ?HB3 LEU 73 + H ARG 74 OK 88 91 98 99 3.2-4.6 752/290=91, 235/3.6=40, 1781/5.0=34, 1910/5.4=30...(8) HB2 LEU 73 - H ARG 374 far 0 99 0 - 5.4-8.8 Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 3.2-4.6 1900/4.6=67, 2649/3.6=64, 1906/290=60, 1919/5.0=56...(11) Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 5.12 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + H ARG 74 OK 90 100 90 100 2.6-5.3 5.0=100 QD2 LEU 73 + H ARG 374 OK 48 100 50 95 3.4-6.1 2.1/1929=38, 6.9/313=37, 1790=34, 1930/5.2=32...(12) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.3-3.1 5.0=84, 1928/290=75, 3.1/999=65, 1926/291=41...(16) QD1 LEU 73 + H ARG 374 OK 77 99 88 89 2.3-5.0 1929=40, 6.9/313=30, 1930/5.2=27, 2.1/1001=23...(10) ?HB3 LEU 73 - H ARG 74 poor 19 39 100 50 3.2-4.6 755/290=16, 237/3.6=15, 1777/5.0=12, 1915/5.4=8...(6) Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.41 A increased from 4.15 A): 2 out of 9 assignments used, quality = 0.91: ?HB3 LEU 73 + H ARG 74 OK 76 97 88 89 3.2-4.6 1918/5.0=56, 236/3.6=32, 754/290=29, 1901/4.6=28...(7) HG LEU 73 + H ARG 74 OK 63 73 88 98 1.1-4.9 3.0/999=58, 5.4=53, 5.2/290=46, 2.1/1002=33...(15) HG LEU 73 - H ARG 374 far 6 73 8 - 3.6-7.9 QD1 LEU 87 - H ARG 74 far 5 63 8 - 3.7-6.4 QD1 LEU 84 - H ARG 74 far 5 63 8 - 4.4-7.5 QD1 LEU 84 - H ARG 374 far 0 63 0 - 4.6-7.8 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.3-8.1 QD1 LEU 65 - H ARG 74 far 0 93 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.61 A increased from 4.34 A): 3 out of 8 assignments used, quality = 0.95: QG1 VAL 77 + H ARG 74 OK 88 96 100 92 2.7-4.6 2.1/1739=54, 2694/5.9=35, 3146/6.1=35, 4196/1929=26...(7) QG2 VAL 77 + H ARG 74 OK 45 100 60 76 4.1-5.9 1739=58, 1735/4.8=25, 1730/996=16, 1735/2706=9 QG1 VAL 77 + H ARG 374 OK 21 96 25 88 4.0-6.0 4196/5.2=52, 1007/305=41, 3146/995=40, 4204/7.6=21...(6) ?HB3 LEU 73 - H ARG 74 lone 16 100 100 16 3.2-4.6 2681/4.8=12, 2681/2704=4 QD2 LEU 86 - H ARG 74 far 2 100 3 - 4.6-5.7 QG2 VAL 77 - H ARG 374 far 0 100 0 - 6.4-7.9 QD2 LEU 86 - H ARG 374 far 0 100 0 - 7.4-9.9 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 2 assignments used, quality = 0.95: HG2 GLU 76 + H GLU 76 OK 95 97 98 100 1.7-4.0 1.8/1011=78, 2737=69, 2748/3.0=68, 2779/1007=45...(10) HG2 GLU 76 - H GLU 376 far 0 97 0 - 6.3-9.4 Violated in 1 structures by 0.01 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.98: QG1 VAL 77 + H GLU 76 OK 98 100 100 99 3.3-3.8 4.0/294=57, 2694/3.5=47, 3146/4.8=45, 2770=43...(10) QG1 VAL 77 - H GLU 376 far 15 100 15 - 3.5-5.3 QG2 VAL 77 - H GLU 376 far 2 96 3 - 4.1-6.1 QG2 VAL 77 - H GLU 76 far 0 96 0 - 5.0-6.0 QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.1-9.7 QD2 LEU 86 - H GLU 376 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.29: QD1 LEU 84 + H GLU 76 OK 29 99 30 98 4.1-6.3 2697/3.9=81, 2695/3.5=79, 2680/2705=61 QD1 LEU 87 - H GLU 76 far 0 99 0 - 6.3-9.5 QD1 LEU 84 - H GLU 376 far 0 99 0 - 7.5-11.2 QD1 LEU 87 - H GLU 376 far 0 99 0 - 7.7-9.3 Violated in 16 structures by 0.43 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 + H GLU 376 far 0 87 0 - 5.1-8.1 HB3 LYS 80 + H GLU 76 far 0 96 0 - 6.1-8.7 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.2-7.4 HB3 ARG 78 + H GLU 376 far 0 87 0 - 7.1-9.9 HG3 ARG 70 + H GLU 76 far 0 87 0 - 8.4-13.3 Violated in 20 structures by 0.86 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.0-2.8 3.1=100 QG PRO 75 + H GLU 76 OK 63 76 100 82 1.7-2.0 2.2/310=39, 4.8=33, 2.2/2705=23, 995/292=16...(8) QG PRO 75 - H GLU 376 far 0 76 0 - 6.6-8.7 QB GLU 76 - H GLU 376 far 0 85 0 - 7.5-10.2 QB GLN 82 - H GLU 76 far 0 97 0 - 8.3-10.7 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 2 assignments used, quality = 0.91: HG3 GLU 76 + H GLU 76 OK 91 100 93 99 2.1-4.1 1.8/1005=74, 2741=66, ~2748=43, ~2744=43...(11) HG3 GLU 76 - H GLU 376 far 0 100 0 - 6.3-10.2 Violated in 2 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 4.60 A increased from 3.87 A): 1 out of 9 assignments used, quality = 0.60: HB3 ARG 74 + H GLU 376 OK 60 100 88 69 3.2-4.9 3.9/305=43, 3.2/311=28, 2684/5.6=18, 2651/6.8=7 HB3 ARG 74 - H GLU 76 far 5 100 5 - 4.3-6.6 QE MET 83 - H GLU 76 far 0 76 0 - 4.8-6.2 QE MET 83 - H GLU 376 far 0 76 0 - 5.5-7.3 HG LEU 84 - H GLU 76 far 0 78 0 - 6.1-9.2 HG2 ARG 78 - H GLU 376 far 0 63 0 - 6.6-12.4 HG2 ARG 78 - H GLU 76 far 0 63 0 - 7.8-9.4 HG LEU 87 - H GLU 76 far 0 96 0 - 8.2-11.2 HG LEU 87 - H GLU 376 far 0 96 0 - 9.4-11.8 Violated in 5 structures by 0.04 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 4.5-6.9 QB ARG 66 + H GLU 376 far 0 97 0 - 9.6-13.3 Violated in 20 structures by 2.03 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.54: HG2 GLU 76 + H VAL 77 OK 54 57 98 96 2.6-4.2 5.0=59, 2779/4.0=47, 5.0/294=46, 2748/3.6=36...(9) HG2 GLU 76 - H VAL 377 far 0 57 0 - 5.8-8.2 Violated in 2 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 A increased from 3.49 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.5-3.8 4.0=97, 2.1/1737=71, 2.1/1028=70, 4.4/295=51...(11) HB VAL 77 - H VAL 377 far 0 98 0 - 4.6-7.3 HB2 MET 83 - H VAL 77 far 0 83 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 4.15 A increased from 3.69 A): 2 out of 7 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.4-4.0 4.0=100 QG PRO 75 + H VAL 77 OK 78 98 85 94 3.2-4.4 2.2/304=49, 4.8/294=48, 3286=44, 3146/4.0=40...(6) QG PRO 75 - H VAL 377 far 0 98 0 - 5.7-8.5 QB ARG 70 - H VAL 377 far 0 89 0 - 6.5-8.9 QB GLU 76 - H VAL 377 far 0 100 0 - 6.9-8.9 QB GLN 82 - H VAL 77 far 0 100 0 - 7.8-9.7 QB ARG 70 - H VAL 77 far 0 89 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 0 out of 10 assignments used, quality = 0.00: QE MET 83 + H VAL 77 far 7 71 10 - 3.3-4.9 QD LYS 80 + H VAL 77 far 0 99 0 - 4.0-7.4 HG2 ARG 78 + H VAL 77 far 0 83 0 - 5.3-6.7 HG2 ARG 70 + H VAL 377 far 0 100 0 - 6.3-10.6 QE MET 83 + H VAL 377 far 0 71 0 - 7.0-8.4 HG2 ARG 78 + H VAL 377 far 0 83 0 - 7.2-12.4 QB LEU 84 + H VAL 77 far 0 99 0 - 7.9-10.7 HG2 ARG 70 + H VAL 77 far 0 100 0 - 9.0-13.9 Violated in 17 structures by 0.45 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.78 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.92: HB3 ARG 78 + H VAL 77 OK 92 100 93 100 4.1-4.9 1026/295=86, 1729/1737=71, 2.9/2832=50, 6.6/2763=32...(8) HG3 ARG 70 - H VAL 377 far 0 100 0 - 6.6-9.5 HB3 ARG 78 - H VAL 377 far 0 100 0 - 7.9-10.7 HG3 ARG 70 - H VAL 77 far 0 100 0 - 9.2-13.3 Violated in 2 structures by 0.01 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.50 A increased from 4.59 A): 2 out of 2 assignments used, quality = 0.88: HD2 ARG 78 + H ARG 78 OK 80 100 80 100 4.8-5.6 2835=95, 3.5/1026=92, 1.8/1021=82, 273/2.9=81...(11) HE2 LYS 80 + H ARG 78 OK 40 93 60 72 4.2-6.3 2877/5.7=34, 2893/7.9=27, 2874/8.6=22, 1029/4.6=15 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 1 assignment used, quality = 0.62: HD3 ARG 78 + H ARG 78 OK 62 100 63 100 5.1-5.7 2837=95, 3.5/1026=92, 3.0/2831=80, 1.8/2835=79...(11) Violated in 16 structures by 0.08 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 83 + H ARG 78 far 10 100 10 - 4.6-8.0 Violated in 20 structures by 2.06 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.48 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLU 76 + H ARG 78 OK 85 100 85 100 4.8-6.0 5.0/295=79, 3.9/300=73, 2737/296=63, 2779/4.3=50...(8) HG2 GLU 76 - H ARG 378 far 0 100 0 - 6.4-8.9 HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.9-10.0 Violated in 5 structures by 0.10 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.59 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 2.7-4.5 4.4=100 HB VAL 77 - H ARG 378 far 0 100 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.88 A increased from 3.27 A): 1 out of 9 assignments used, quality = 0.67: QE MET 83 + H ARG 78 OK 67 71 100 95 2.3-3.9 1647=62, 1645/1026=47, 1034/4.6=26, 1643/2714=24...(11) QD LYS 80 - H ARG 78 far 7 99 8 - 3.8-7.0 HG2 ARG 78 - H ARG 78 far 6 83 8 - 3.8-4.9 HG2 ARG 70 - H ARG 378 far 0 100 0 - 6.9-11.2 QB LEU 84 - H ARG 78 far 0 99 0 - 7.5-10.2 QE MET 83 - H ARG 378 far 0 71 0 - 8.5-9.5 HG2 ARG 78 - H ARG 378 far 0 83 0 - 9.6-14.3 HG2 ARG 70 - H ARG 78 far 0 100 0 - 9.9-14.3 Violated in 1 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.98: HB3 ARG 78 + H ARG 78 OK 98 100 100 99 2.6-3.0 4.1=63, 1645/1647=43, 1729/1738=42, 2.9/2831=35...(11) HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.7-10.0 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.54 A increased from 3.33 A): 2 out of 6 assignments used, quality = 0.97: QG1 VAL 77 + H ARG 78 OK 85 96 90 99 1.8-3.7 2.1/1738=60, 2764=60, 1028/295=51, 672/3.6=49...(15) QG2 VAL 77 + H ARG 78 OK 82 100 83 100 2.3-3.9 1738=84, 2.1/2764=50, 1737/295=50, 1729/1026=50...(16) QG1 VAL 77 - H ARG 378 far 0 96 0 - 4.9-6.7 QG2 VAL 77 - H ARG 378 far 0 100 0 - 5.8-8.8 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.95: QG1 VAL 77 + H VAL 77 OK 93 96 100 97 1.7-2.4 2763=43, 672/2.9=42, 2.1/1737=40, 2.1/2774=40...(12) QG2 VAL 77 + H VAL 77 OK 26 100 28 96 2.8-3.8 1737=45, 2.1/2774=40, 2.1/2763=39, 1738/295=35...(12) QG1 VAL 77 - H VAL 377 far 0 96 0 - 3.4-5.0 QG2 VAL 77 - H VAL 377 far 0 100 0 - 3.9-7.0 QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.4-9.4 QD2 LEU 86 - H VAL 377 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.2-4.0 3.5/1035=74, 1.8/1030=67, 3.0/2830=65, 2839=57...(10) HE2 LYS 80 + H SER 79 OK 29 93 33 96 4.0-5.6 ~2876=46, 2877/3.0=43, 1039/4.6=41, 285/6.2=30...(9) Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 2.1-5.0 3.5/1035=84, 3.0/2830=75, 2838=74, 1.8/1029=70...(11) HB3 TRP 72 - H SER 79 far 0 100 0 - 8.9-12.2 QB PRO 40 - H SER 79 far 0 73 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 82 + H SER 79 far 0 63 0 - 3.9-6.4 HG3 GLN 71 + H SER 379 far 0 73 0 - 9.4-14.3 Violated in 20 structures by 1.17 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 7.8-10.0 HG2 GLU 76 + H SER 379 far 0 57 0 - 8.1-12.3 Violated in 20 structures by 4.99 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 - 6.1-7.3 Violated in 20 structures by 3.14 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.87 A increased from 3.64 A): 2 out of 7 assignments used, quality = 0.86: QE MET 83 + H SER 79 OK 81 97 90 94 1.9-4.1 1645/1035=49, 1647/4.6=38, 1650/4.6=25, 1642/2839=24...(11) HG2 ARG 78 + H SER 79 OK 25 99 25 99 2.5-4.5 2.9/1035=64, 2830=61, 3.8/328=56, 3.0/1030=38...(9) QD LYS 80 - H SER 79 far 0 81 0 - 4.4-7.1 QB LEU 84 - H SER 79 far 0 99 0 - 7.1-9.8 HG2 ARG 70 - H SER 379 far 0 87 0 - 7.4-11.9 HB2 LEU 86 - H SER 79 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 2.1-3.5 3.0/328=61, 4.6=47, 2.9/2830=39, 4.1/321=31...(11) HB3 LYS 80 - H SER 79 far 0 96 0 - 7.0-7.7 HG3 ARG 70 - H SER 379 far 0 87 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A): 2 out of 6 assignments used, quality = 0.80: QG2 VAL 77 + H SER 79 OK 74 96 78 100 4.2-6.3 2766=94, 1729/1035=87, 1738/4.6=73, 2786/4.9=65...(13) QG1 VAL 77 + H SER 79 OK 22 100 23 100 4.6-7.1 2.1/2766=78, 2764/4.6=73, 5.7/328=65, 6.6/1035=49...(12) QD2 LEU 86 - H SER 79 far 0 99 0 - 6.7-8.1 QG1 VAL 77 - H SER 379 far 0 100 0 - 6.9-10.3 QG2 VAL 77 - H SER 379 far 0 96 0 - 8.8-12.4 Violated in 4 structures by 0.04 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.3-4.0 1.8/1039=83, 2.5/1040=80, 2895=64, 2876/3.6=61...(10) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-2.4 2.5/1040=76, 1.8/1037=75, 285/2.9=63, 2893=60...(16) HD2 ARG 78 - H LYS 80 far 0 87 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.93: QD LYS 80 + H LYS 80 OK 93 93 100 100 2.4-3.5 2.5/1039=60, 5.1=59, 289/4.0=59, 2.5/1041=58...(13) QE MET 83 - H LYS 80 far 0 87 0 - 4.6-6.2 QB LEU 84 - H LYS 80 far 0 100 0 - 4.6-7.5 HG2 ARG 70 - H LYS 380 far 0 97 0 - 5.6-9.6 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 3.2-3.6 5.1=82, 2.5/1040=79, 3.6/1039=61, 3.6/1037=58...(8) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.8-3.6 4.0=100 HG3 ARG 70 - H LYS 380 far 0 87 0 - 5.7-9.4 HB3 ARG 78 - H LYS 80 far 0 87 0 - 6.1-7.0 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 2.8-3.6 4.0=100 QB ARG 66 - H LYS 380 far 0 87 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 3.5-4.9 2.5/2896=75, 3.6/1047=72, 4.8/1048=64, 2894=63...(11) HD3 ARG 66 - H GLU 381 far 0 78 0 - 8.1-11.9 HD2 ARG 78 - H GLU 81 far 0 100 0 - 8.5-10.6 HD2 ARG 66 - H GLU 381 far 0 60 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.12 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 84 + H GLU 81 OK 94 100 95 99 3.7-5.2 2861/3.6=73, 2849/1048=61, 3025/337=60, 2860/2888=57...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.9-10.3 QD2 LEU 89 - H GLU 81 far 0 100 0 - 8.9-10.7 Violated in 2 structures by 0.06 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.94: HG3 LYS 80 + H GLU 81 OK 94 99 95 100 2.3-4.7 3.0/1048=74, 3.0/1049=71, 2.5/2896=57, 5.4=54...(14) Violated in 1 structures by 0.01 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 2.0-3.3 1.8/1049=70, 4.7=52, 3.0/1047=46, 4.0/334=40...(15) HG3 ARG 70 - H GLU 381 far 0 87 0 - 6.4-9.4 HB3 ARG 78 - H GLU 81 far 0 87 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.89 A increased from 3.11 A): 1 out of 2 assignments used, quality = 0.83: HB2 LYS 80 + H GLU 81 OK 83 83 100 100 3.6-3.9 1.8/1048=79, 4.7=59, 3.0/1047=50, 4.0/334=43...(15) HB2 ARG 74 - H GLU 81 far 0 63 0 - 9.8-11.7 Violated in 1 structures by 0.00 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.65 A increased from 3.08 A): 1 out of 5 assignments used, quality = 0.87: HB2 GLU 81 + H GLU 81 OK 87 87 100 100 3.6-3.6 4.0=79, 1.8/2920=69, 2.9/1051=57, 2.9/1052=56...(12) QB GLN 82 - H GLU 81 far 0 100 0 - 4.1-5.0 QB ARG 70 - H GLU 381 far 0 89 0 - 6.5-8.1 QG PRO 75 - H GLU 81 far 0 98 0 - 6.8-9.1 QB GLU 76 - H GLU 81 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 2.2-3.6 1.8/1052=71, 2.9/1050=56, 2.9/2920=53, 2913=49...(11) HB2 MET 83 - H GLU 81 far 0 83 0 - 4.9-7.4 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 3 assignments used, quality = 0.98: HG2 GLU 81 + H GLU 81 OK 98 99 100 99 2.0-2.5 1.8/1051=75, 2912=69, 2.9/1050=58, 2.9/2920=55...(11) QG GLN 82 - H GLU 81 far 2 83 3 - 3.5-5.5 HG3 GLN 71 - H GLU 381 far 0 73 0 - 6.4-11.3 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.92: HE2 LYS 80 + H GLN 82 OK 92 95 98 99 4.8-5.6 3.6/1061=74, 2894/335=60, 4.8/1060=58, 285/2905=56...(8) Violated in 8 structures by 0.02 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.60: QG GLN 82 + H GLN 82 OK 60 81 90 82 1.8-3.5 305/3.0=41, 4.4=39, 4.3/347=30, 7.1/1062=9...(7) HG3 GLN 71 - H GLN 382 far 0 89 0 - 8.1-12.8 Violated in 4 structures by 0.03 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 + H GLN 82 far 0 85 0 - 3.9-5.2 HG2 GLU 67 + H GLN 382 far 0 100 0 - 9.2-13.0 Violated in 20 structures by 1.10 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 2.4-3.2 2914=77, 1.8/2911=54, 2.9/1062=50, 2913/335=43...(10) HB2 MET 83 - H GLN 82 far 0 99 0 - 4.0-6.0 HG3 GLU 67 - H GLN 382 far 0 65 0 - 8.1-13.0 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 - 9.3-11.0 Violated in 20 structures by 6.75 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 5.01 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLN 82 OK 95 96 100 100 4.3-4.9 1048/335=78, 3.0/1061=70, 3.0/2905=67, 4.8/1054=44...(10) HG3 ARG 70 - H GLN 382 far 0 87 0 - 6.7-9.3 HB3 ARG 78 - H GLN 82 far 0 87 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.85 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.66: HG2 LYS 80 + H GLN 82 OK 66 71 95 99 3.9-5.4 3.0/1060=64, 3.7/2905=56, 5.4/339=52, 3.6/1054=50...(10) HB3 MET 83 - H GLN 82 far 9 89 10 - 4.7-6.1 Violated in 1 structures by 0.03 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.60: HB3 GLU 81 + H GLN 82 OK 60 60 100 100 3.9-4.2 4.6=85, 2.9/1058=73, 4.0/339=61, 2.9/2911=52...(10) QB ARG 70 - H GLN 382 far 0 97 0 - 6.7-8.2 QG PRO 75 - H GLN 82 far 0 87 0 - 7.0-9.6 QB GLU 76 - H GLN 82 far 0 78 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 3.4-4.0 3.5=100 HB3 LEU 62 - HE21 GLN 91 far 10 78 13 - 4.4-6.3 HB3 LEU 62 - HE21 GLN 391 far 0 78 0 - 6.4-8.3 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.58 A increased from 4.31 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HE21 GLN 91 OK 99 99 100 100 4.0-4.6 1719/1.7=88, 1720=57, 2.1/416=55, ~446=41...(9) QG ARG 48 - HE21 GLN 91 far 5 100 5 - 4.6-6.9 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 7.0-9.5 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 7.7-8.6 QG ARG 66 - HE21 GLN 391 far 0 63 0 - 8.6-10.9 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.2-11.0 Violated in 4 structures by 0.01 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 3.4-3.9 3.5=100 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 7.4-7.9 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 8.3-9.1 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.50 A increased from 5.29 A): 1 out of 6 assignments used, quality = 0.25: HA LEU 73 + H MET 83 OK 25 71 40 89 5.0-7.5 2.9/1076=71, ~2972=44, 2648/6.2=33 HD2 ARG 70 - H MET 383 lone 6 87 48 15 3.8-9.0 2570/7.5=14 QD ARG 74 - H MET 83 far 0 92 0 - 7.2-10.4 HD2 ARG 44 - H MET 83 far 0 65 0 - 8.8-10.7 QD ARG 74 - H MET 383 far 0 92 0 - 9.5-13.6 HD2 ARG 70 - H MET 83 far 0 87 0 - 9.9-15.1 Violated in 14 structures by 0.52 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 4 assignments used, quality = 0.00: HE2 LYS 80 + H MET 83 far 0 93 0 - 5.6-6.6 HD2 ARG 78 + H MET 83 far 0 100 0 - 5.6-7.9 HD3 ARG 66 + H MET 383 far 0 60 0 - 7.7-11.1 HD2 ARG 66 + H MET 383 far 0 78 0 - 9.4-11.9 Violated in 20 structures by 0.71 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.92: HG2 MET 83 + H MET 83 OK 92 100 93 100 2.0-4.2 2984=94, 1.8/2981=58, ~2971=43, 4.9/348=42...(10) HD3 ARG 44 - H MET 83 far 0 96 0 - 9.7-12.0 Violated in 3 structures by 0.02 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 8.2-11.9 Violated in 20 structures by 7.37 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 0 out of 8 assignments used, quality = 0.00: QB LEU 84 + H MET 83 far 0 100 0 - 3.8-4.9 QE MET 83 + H MET 83 far 0 87 0 - 3.9-5.0 HG2 ARG 70 + H MET 383 far 0 97 0 - 4.1-8.7 QD LYS 80 + H MET 83 far 0 93 0 - 5.2-7.1 HB2 LEU 86 + H MET 83 far 0 98 0 - 5.9-7.5 HG2 ARG 78 + H MET 83 far 0 95 0 - 6.9-9.0 HG LEU 89 + H MET 83 far 0 73 0 - 7.7-11.2 Violated in 20 structures by 0.51 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + H MET 83 far 0 93 0 - 5.9-6.8 QD2 LEU 73 + H MET 383 far 0 93 0 - 7.7-9.1 Violated in 20 structures by 1.25 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 73 + H MET 83 far 0 99 0 - 6.5-7.9 QD1 LEU 73 + H MET 383 far 0 99 0 - 6.9-7.9 Violated in 20 structures by 0.68 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.74 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 84 + H MET 83 OK 92 99 93 100 3.1-4.9 3025/348=83, 3004/3.8=63, 2.3/3014=61, 2861/2903=47...(11) QD1 LEU 87 + H MET 83 OK 40 99 45 90 4.3-7.7 3097/353=51, 3123/6.4=37, 4272/3014=23, 2962/3.8=17...(8) QD2 LEU 89 - H MET 83 far 0 100 0 - 7.7-9.7 QD1 LEU 87 - H MET 383 far 0 99 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 1.74 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.33: HB2 LEU 73 + H MET 83 OK 33 93 40 89 5.2-6.4 2.9/1066=56, ~2972=54, 1903/5.0=32, 1902/6.2=19 Violated in 16 structures by 0.34 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: HG3 ARG 70 + H MET 383 far 0 97 0 - 4.8-7.6 HB3 ARG 78 + H MET 83 far 0 97 0 - 5.5-7.3 Violated in 20 structures by 1.46 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.89: HB2 MET 83 + H LEU 84 OK 89 95 98 97 2.2-3.5 4.3=51, 1.8/2985=48, 3.8/348=43, 3004/3025=36...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 6.0-7.1 HB VAL 77 - H LEU 84 far 0 90 0 - 8.5-12.5 Violated in 1 structures by 0.01 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.93 A increased from 2.76 A): 1 out of 9 assignments used, quality = 0.98: QB LEU 84 + H LEU 84 OK 98 99 100 99 2.1-2.9 3.1=85, 2.3/3025=48, 1087/354=37, 2.5/3022=34...(12) HG2 ARG 70 - H LEU 384 poor 8 87 25 36 2.0-6.0 2574/3025=16, 3117/3097=13, 316/2.9=12 QE MET 83 - H LEU 84 far 0 97 0 - 3.6-5.9 QD LYS 80 - H LEU 84 far 0 81 0 - 5.1-6.9 HB2 LEU 86 - H LEU 84 far 0 100 0 - 6.5-7.4 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.0-10.5 HG2 ARG 70 - H LEU 84 far 0 87 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.6-3.1 3025=99, 2.3/1079=66, 2.1/3022=49, 816/3.0=41...(14) QD1 LEU 87 + H LEU 84 OK 50 100 53 95 2.7-6.2 3123/3.0=52, 3097=32, ~3124=23, ~3128=21...(17) QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.0-8.8 QD1 LEU 87 - H LEU 384 far 0 100 0 - 7.1-9.5 QD1 LEU 65 - H LEU 384 far 0 95 0 - 8.3-11.3 QD1 LEU 84 - H LEU 384 far 0 100 0 - 9.3-11.3 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 73 + H LEU 84 far 2 99 3 - 4.7-6.9 QD1 LEU 73 + H LEU 384 far 0 99 0 - 5.7-6.6 Violated in 12 structures by 0.10 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.50 A increased from 5.31 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + H LEU 84 OK 98 99 100 100 3.7-5.5 3067/3025=68, 2964/4.3=68, 2970/1078=61, 2956/4.9=59...(7) QD2 LEU 73 - H LEU 384 far 0 99 0 - 6.1-7.6 Violated in 2 structures by 0.01 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.6-5.4 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.3-6.7 Violated in 20 structures by 1.60 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: HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.3-5.0 HB VAL 88 + H GLU 85 far 0 95 0 - 7.7-10.2 Violated in 20 structures by 1.53 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.67: HG2 GLU 85 + H GLU 85 OK 67 78 100 86 1.8-3.2 1.8/3037=40, 3040=33, ~1389=23, ~325=17...(11) HG2 GLU 81 - H GLU 85 far 0 100 0 - 6.1-7.1 Violated in 1 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.7-6.1 QB ARG 70 + H GLU 385 far 0 73 0 - 4.7-6.1 QB GLN 82 + H GLU 85 far 0 100 0 - 5.1-5.7 QG PRO 75 + H GLU 85 far 0 90 0 - 6.9-10.1 QG PRO 75 + H GLU 385 far 0 90 0 - 9.5-12.4 QB ARG 70 + H GLU 85 far 0 73 0 - 9.6-11.7 Violated in 20 structures by 1.20 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.88: QB LEU 84 + H GLU 85 OK 88 93 100 94 2.2-3.1 3012=58, 3.1/354=47, 2.5/3021=21, 2.3/3024=20...(12) HG2 ARG 70 - H GLU 385 far 0 71 0 - 4.6-8.1 HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.2-6.3 QE MET 83 - H GLU 85 far 0 100 0 - 6.1-7.7 QD LYS 80 - H GLU 85 far 0 63 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 2 out of 3 assignments used, quality = 0.96: HB3 LEU 86 + H GLU 85 OK 81 96 85 100 4.2-5.9 1096/360=90, 3.1/1090=81, 4.6/357=66, 7.1=46...(8) HB3 LEU 89 + H GLU 85 OK 77 99 83 94 4.4-5.9 3.1/1951=78, 1886/6.1=48, 1108/357=30, ~325=21 ?HB3 LEU 73 - H GLU 85 far 2 85 3 - 5.5-8.3 Violated in 0 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + H GLU 85 far 0 100 0 - 6.9-8.1 QG2 VAL 88 + H GLU 385 far 0 100 0 - 9.0-10.3 Violated in 20 structures by 1.78 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.69 A increased from 4.42 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 86 + H GLU 85 OK 99 100 100 99 3.7-4.6 3077/360=75, 1105/357=54, 339/6.1=39, 3030/3037=33...(11) QG1 VAL 88 - H GLU 85 far 0 90 0 - 6.0-9.2 QG1 VAL 77 - H GLU 85 far 0 96 0 - 8.3-11.2 QG2 VAL 77 - H GLU 85 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.91 A increased from 3.93 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.8-4.8 2.3/1087=99, 3025/354=87, 5.2=84, 2.1/3021=65...(14) QD1 LEU 87 + H GLU 85 OK 55 100 55 100 3.7-6.8 3123/3.6=83, 3049/1090=72, 1104/357=60, 3097/354=59...(15) QD2 LEU 89 - H GLU 85 far 7 100 8 - 4.6-6.5 QD1 LEU 65 - H GLU 385 far 0 95 0 - 7.8-10.8 QD1 LEU 87 - H GLU 385 far 0 100 0 - 7.8-10.7 QD1 LEU 65 - H GLU 85 far 0 95 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 4.71 A increased from 3.77 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 86 OK 100 100 100 100 3.9-4.7 3105=91, 1110/359=81, 3.0/377=53, 3052/3077=52...(12) HB VAL 88 - H LEU 86 far 0 99 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.7-5.7 HG3 GLU 81 + H LEU 86 far 0 95 0 - 7.3-8.6 HG3 GLU 113 + H LEU 86 far 0 89 0 - 8.3-11.3 Violated in 20 structures by 1.57 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 5.2-6.3 QB ARG 70 + H LEU 386 far 0 100 0 - 5.2-7.0 QG PRO 75 + H LEU 86 far 0 100 0 - 7.6-11.0 QB ARG 70 + H LEU 86 far 0 100 0 - 8.7-10.9 QG PRO 75 + H LEU 386 far 0 100 0 - 9.2-11.3 Violated in 20 structures by 1.30 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 2 out of 7 assignments used, quality = 0.91: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 3.0-3.6 3.9=83, 1.8/1096=74, 3.1/3077=55, 3.1/1099=42...(14) HG LEU 86 + H LEU 86 OK 34 76 45 100 1.5-4.4 2.1/3077=69, 3.0/1096=56, 2.1/1099=50, 2976/382=44...(13) QB LEU 84 - H LEU 86 far 0 65 0 - 4.1-5.1 HG LEU 87 - H LEU 86 far 0 68 0 - 5.0-6.5 QE MET 83 - H LEU 86 far 0 98 0 - 6.2-7.3 QB ARG 48 - H LEU 86 far 0 100 0 - 8.7-11.1 HG LEU 87 - H LEU 386 far 0 68 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.0-3.5 3.9=82, 3.1/3077=54, 1.8/1095=52, 3.1/1099=42...(14) HB3 LEU 89 - H LEU 86 far 2 99 3 - 3.7-4.8 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + H LEU 86 far 2 100 3 - 4.6-7.3 QD2 LEU 87 + H LEU 86 far 0 99 0 - 5.6-6.3 QD2 LEU 87 + H LEU 386 far 0 99 0 - 6.9-8.6 HG LEU 65 + H LEU 386 far 0 92 0 - 9.5-12.4 QD2 LEU 68 + H LEU 386 far 0 73 0 - 9.8-12.6 Violated in 19 structures by 0.68 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 1.7-3.1 3077=100, 339/3.0=55, 3.1/1096=54, 2.1/1099=49...(17) QG1 VAL 88 - H LEU 86 far 0 90 0 - 6.1-8.0 QG1 VAL 77 - H LEU 86 far 0 96 0 - 8.4-11.4 QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.2-4.3 2.1/3077=90, 4.8=80, 3.1/1096=75, 3055/3.9=72...(17) Violated in 0 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + H LEU 86 far 1 40 3 - 4.6-7.3 QD1 LEU 73 + H LEU 86 far 0 99 0 - 6.7-8.6 QD1 LEU 73 + H LEU 386 far 0 99 0 - 7.9-8.9 QD2 LEU 62 + H LEU 86 far 0 100 0 - 8.9-10.1 HB3 ARG 44 + H LEU 86 far 0 99 0 - 9.1-11.2 Violated in 19 structures by 0.60 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + H LEU 86 far 0 100 0 - 4.9-6.5 QD2 LEU 73 + H LEU 386 far 0 100 0 - 7.4-9.0 Violated in 20 structures by 1.68 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 5.01 A increased from 4.45 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 4.0-4.8 1788=98, 3.1/1103=58, 3133/1104=38, 3134/1106=36...(7) QD2 LEU 73 - H LEU 387 far 0 100 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.50 A increased from 4.80 A): 1 out of 6 assignments used, quality = 0.27: ?HB3 LEU 73 + H LEU 87 OK 27 39 70 96 4.4-6.1 3130/1110=89, 3115/1104=50, 3125/3100=24, 1777/1102=13 QD1 LEU 73 - H LEU 87 far 0 100 0 - 6.3-7.3 QD1 LEU 73 - H LEU 387 far 0 100 0 - 7.0-7.6 QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.2-8.6 QD2 LEU 62 - H LEU 387 far 0 100 0 - 8.2-10.8 HB3 ARG 44 - H LEU 87 far 0 93 0 - 9.3-10.9 Violated in 8 structures by 0.15 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.91 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 87 + H LEU 87 OK 97 99 98 100 1.9-4.0 3096=89, 2.1/3100=67, 3.1/1110=66, 348/2.9=60...(20) QD2 LEU 89 - H LEU 87 far 0 100 0 - 4.4-6.4 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.6-5.8 QD1 LEU 65 - H LEU 387 far 0 83 0 - 6.0-9.1 QD1 LEU 87 - H LEU 387 far 0 99 0 - 6.0-8.6 QD1 LEU 65 - H LEU 87 far 0 83 0 - 6.1-7.5 QD1 LEU 84 - H LEU 387 far 0 99 0 - 9.0-10.4 Violated in 2 structures by 0.01 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.9-2.6 3049/1104=63, 3077/359=63, 2.1/3076=62, 339/3.6=58...(15) QG1 VAL 88 - H LEU 87 far 0 76 0 - 4.5-6.4 QG1 VAL 77 - H LEU 87 far 0 85 0 - 8.5-11.1 QG1 VAL 88 - H LEU 387 far 0 76 0 - 8.6-9.8 QD2 LEU 86 - H LEU 387 far 0 99 0 - 9.8-10.9 QG2 VAL 77 - H LEU 87 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 4.38 A increased from 3.69 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 4.0-4.4 3091=89, 2.1/1104=83, 2.1/3100=80, 3.1/1110=78...(19) ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 4.4-6.1 QD2 LEU 87 - H LEU 387 far 0 100 0 - 5.2-6.5 HG LEU 65 - H LEU 387 far 0 78 0 - 7.6-10.1 HG LEU 65 - H LEU 87 far 0 78 0 - 8.8-10.6 Violated in 1 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 5.28 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.85: QG2 VAL 88 + H LEU 87 OK 85 87 98 100 4.6-5.3 4.0/364=83, 4.1/366=66, 6.6=52, 676/6.3=44...(14) QG2 VAL 88 - H LEU 387 far 0 87 0 - 6.5-7.8 Violated in 1 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.56 A increased from 4.05 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 3.5-4.4 3083=100, 1096/359=74, 3.1/1105=71, 3.0/3076=66...(14) HB3 LEU 89 + H LEU 87 OK 87 100 90 97 3.9-4.8 1886/3.6=58, 1120/369=57, 1131/366=55, 6.4/1107=27...(8) ?HB3 LEU 73 - H LEU 87 far 4 85 5 - 4.4-6.1 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.8-9.2 HB3 LEU 62 - H LEU 387 far 0 85 0 - 8.4-10.5 HB3 LEU 65 - H LEU 387 far 0 90 0 - 8.6-11.1 HB3 LEU 62 - H LEU 87 far 0 85 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 86 + H LEU 87 far 6 76 8 - 3.1-4.1 HG LEU 87 + H LEU 87 far 2 68 3 - 3.1-4.0 HB2 LEU 86 + H LEU 87 far 0 87 0 - 3.8-4.5 QB LEU 84 + H LEU 87 far 0 65 0 - 4.1-4.9 QE MET 83 + H LEU 87 far 0 98 0 - 6.5-7.8 HG LEU 87 + H LEU 387 far 0 68 0 - 7.8-9.7 QB ARG 48 + H LEU 87 far 0 100 0 - 8.0-10.4 QB LEU 84 + H LEU 387 far 0 65 0 - 9.9-12.3 Violated in 12 structures by 0.07 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.0-2.2 4.0=62, 3.1/1104=42, 3.0/3100=42, 3.1/1106=36...(18) HB VAL 88 - H LEU 87 far 0 100 0 - 5.5-7.0 HB VAL 88 - H LEU 387 far 0 100 0 - 9.4-11.7 HB2 LEU 87 - H LEU 387 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.1-2.1 2.9=99, 1721/445=34, 1177/431=24, 3232/449=23...(15) QG ARG 48 - H ALA 95 far 0 100 0 - 6.4-9.0 QB ALA 95 - H ALA 395 far 0 100 0 - 6.9-7.4 QG ARG 66 - H ALA 395 far 0 78 0 - 9.1-11.5 QG ARG 66 - H ALA 95 far 0 78 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + H ALA 95 OK 84 99 85 100 4.9-5.7 3311/1111=89, 2.1/1113=79, 153/445=69, 1749/1114=62...(14) QD2 LEU 96 - H ALA 395 far 0 99 0 - 9.1-9.7 Violated in 9 structures by 0.03 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.50 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 96 + H ALA 95 OK 79 81 98 100 5.1-5.6 2.1/1112=79, 5.7/1111=67, 148/445=65, ~3311=63...(15) Violated in 3 structures by 0.01 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 4.0-4.2 1713/1111=89, ~246=61, 1749/1112=50, ~4166=47...(11) QB TYR 52 - H ALA 395 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 112 + H VAL 88 far 0 78 0 - 5.0-5.8 HB3 CYS 69 + H VAL 88 far 0 99 0 - 5.0-7.0 HB3 CYS 69 + H VAL 388 far 0 99 0 - 7.4-10.2 HG2 GLN 59 + H VAL 388 far 0 96 0 - 9.1-10.0 Violated in 20 structures by 0.49 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 4 assignments used, quality = 0.98: HB2 LEU 87 + H VAL 88 OK 96 100 100 96 2.1-3.0 1.8/1119=49, 4.2=41, 1110/369=37, 3.1/3093=29...(12) HB VAL 88 + H VAL 88 OK 48 99 50 96 2.4-3.9 2.1/1121=59, 3.9=49, 2.1/1122=43, 1130/401=37...(11) HB VAL 88 - H VAL 388 far 0 99 0 - 7.0-9.1 HB2 LEU 87 - H VAL 388 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 0 out of 7 assignments used, quality = 0.00: HG3 PRO 112 + H VAL 88 far 2 71 3 - 3.8-4.8 HG LEU 87 + H VAL 88 far 0 96 0 - 4.3-4.9 HG LEU 86 + H VAL 88 far 0 98 0 - 5.6-6.5 HG LEU 84 + H VAL 88 far 0 78 0 - 6.8-8.8 HG LEU 87 + H VAL 388 far 0 96 0 - 7.4-9.2 QB ARG 48 + H VAL 88 far 0 93 0 - 7.5-10.0 QE MET 83 + H VAL 88 far 0 76 0 - 9.0-10.2 Violated in 19 structures by 0.19 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 1.8-2.5 4.2=74, 1.8/1117=60, 4.0/369=48, 3.1/3093=45...(14) HG LEU 89 - H VAL 88 far 0 89 0 - 3.9-6.4 HB3 LEU 87 - H VAL 388 far 0 71 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.96: HB3 LEU 89 + H VAL 88 OK 96 99 98 99 3.5-4.4 1131/401=71, 1146/367=45, 6.4/1121=34, 6.4/1122=32...(14) HB3 LEU 65 - H VAL 88 far 0 97 0 - 5.1-7.2 HB3 LEU 62 - H VAL 388 far 0 71 0 - 5.2-7.4 HB3 LEU 86 - H VAL 88 far 0 100 0 - 6.1-7.0 HB3 LEU 65 - H VAL 388 far 0 97 0 - 6.2-8.5 HB3 LEU 62 - H VAL 88 far 0 71 0 - 7.0-8.6 Violated in 2 structures by 0.01 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 2.1-3.0 3161=89, 676/3.0=54, 2.1/1122=49, 2.1/3160=46...(18) QG2 VAL 88 - H VAL 388 far 0 100 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 1.9-3.9 4.0=98, 2.1/1121=85, 2.1/3160=66, 4.1/401=48...(19) QD2 LEU 86 - H VAL 88 far 0 81 0 - 4.3-5.0 QG1 VAL 88 - H VAL 388 far 0 100 0 - 6.5-7.7 QD2 LEU 86 - H VAL 388 far 0 81 0 - 9.2-10.3 QD1 LEU 93 - H VAL 88 far 0 73 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.41 A increased from 3.92 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 3.6-4.2 3098=87, 2.1/3093=73, 3.1/1119=71, 348/3.6=65...(18) QD2 LEU 89 + H VAL 88 OK 37 100 38 99 3.4-5.5 3198/401=62, 3.1/1120=59, 4.8/367=36, 856/6.5=31...(13) QD1 LEU 65 - H VAL 388 far 17 95 18 - 3.9-6.7 QD1 LEU 65 - H VAL 88 poor 12 95 23 57 3.9-5.1 ~3140=28, 2361/1124=24, 292/321=21 QD1 LEU 87 - H VAL 388 far 0 100 0 - 5.5-8.5 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.8-7.5 QD1 LEU 84 - H VAL 388 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.50 A increased from 5.13 A): 1 out of 5 assignments used, quality = 0.60: QD2 LEU 62 + H VAL 88 OK 60 100 60 100 4.7-6.1 2316=85, 4207/4.0=70, 3141/3.0=69, 1133/401=64...(8) QD2 LEU 62 - H VAL 388 far 0 100 0 - 5.9-8.4 QD1 LEU 73 - H VAL 88 far 0 100 0 - 7.6-8.5 QD1 LEU 73 - H VAL 388 far 0 100 0 - 7.8-8.9 Violated in 10 structures by 0.19 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.77 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.56: HG2 PRO 112 + H LEU 89 OK 56 60 95 99 3.8-4.8 1.8/3813=80, 2.3/470=60, 3811=53, 3789/4.1=36...(6) HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.3-8.0 HG2 GLN 59 - H LEU 389 far 0 100 0 - 8.0-8.8 HG3 GLN 64 - H LEU 389 far 0 71 0 - 8.7-11.6 HB3 CYS 69 - H LEU 389 far 0 100 0 - 9.0-11.7 HG2 GLN 59 - H GLN 401 far 0 86 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.45: HB VAL 88 + H LEU 89 OK 45 100 50 89 3.0-4.5 4.5=38, 2.1/3166=35, 3.9/401=34, 2.1/1138=32...(10) HB2 LEU 87 - H LEU 89 far 0 100 0 - 3.5-4.4 QG GLU 99 - H GLN 101 far 0 75 0 - 3.6-4.9 QG GLU 125 - H GLN 101 far 0 68 0 - 7.0-14.7 HB VAL 88 - H LEU 389 far 0 100 0 - 8.3-10.3 QB GLN 107 - H GLN 101 far 0 58 0 - 9.0-11.5 HB2 PRO 126 - H GLN 101 far 0 81 0 - 9.3-18.6 Violated in 14 structures by 0.50 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-2.8 3.9=74, 3.1/3198=46, 1146/404=40, 3.1/3196=39...(15) HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.7-6.9 HB3 LEU 62 - H LEU 389 far 0 71 0 - 5.8-7.7 HB3 LEU 65 - H LEU 89 far 0 97 0 - 6.3-8.0 HB3 LEU 65 - H LEU 389 far 0 97 0 - 7.4-9.3 HB3 LEU 62 - H LEU 89 far 0 71 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 + H LEU 389 far 0 93 0 - 4.6-7.2 QD1 LEU 65 + H LEU 89 far 0 93 0 - 4.7-6.2 QD1 LEU 87 + H LEU 89 far 0 63 0 - 4.9-5.5 QD1 LEU 84 + H LEU 89 far 0 63 0 - 6.6-8.4 QD1 LEU 87 + H LEU 389 far 0 63 0 - 7.0-10.1 HG LEU 73 + H LEU 89 far 0 73 0 - 8.4-10.6 Violated in 20 structures by 0.74 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.52: QD2 LEU 62 + H LEU 89 OK 52 100 53 100 4.8-6.1 4207/4.1=68, 3747/3813=64, 1124/401=64, 3141/3.6=63...(7) QD2 LEU 62 - H LEU 389 far 0 100 0 - 6.5-8.7 QD1 LEU 73 - H LEU 89 far 0 100 0 - 8.9-9.9 QD1 LEU 73 - H LEU 389 far 0 100 0 - 9.2-10.2 HB3 ARG 44 - H LEU 89 far 0 93 0 - 9.7-12.0 Violated in 13 structures by 0.24 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.98: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.2-2.3 1.8/1135=64, 3535=46, 1213/467=28, 3.0/4109=25...(21) HG3 GLN 101 - H GLN 101 far 0 97 0 - 4.4-4.5 QB GLU 99 - H GLN 101 far 0 87 0 - 4.4-5.2 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.4-5.5 HB3 PRO 58 - H GLN 401 far 0 97 0 - 8.4-8.9 HB2 GLU 125 - H GLN 101 far 0 100 0 - 8.5-16.6 QG PRO 126 - H GLN 101 far 0 100 0 - 8.6-16.6 HB3 PRO 58 - H GLN 101 far 0 97 0 - 9.3-11.2 QB PRO 75 - H LEU 89 far 0 56 0 - 9.8-11.8 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 16 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.7-2.9 1.8/1134=72, 4.0=46, 3.0/4109=28, 3.0/4105=28...(19) HB VAL 104 - H GLN 101 far 0 97 0 - 4.1-6.2 HB2 ARG 103 - H GLN 101 far 0 83 0 - 5.1-6.1 QB ARG 70 - H LEU 389 far 0 87 0 - 5.7-7.9 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.2-6.4 QB ARG 123 - H GLN 101 far 0 100 0 - 6.3-8.7 HB2 LEU 65 - H LEU 89 far 0 46 0 - 6.6-9.1 HB2 LEU 65 - H LEU 389 far 0 46 0 - 7.7-9.9 HB2 GLU 53 - H GLN 101 far 0 100 0 - 8.6-10.1 HG LEU 93 - H LEU 89 far 0 64 0 - 8.6-10.9 QB ARG 70 - H LEU 89 far 0 87 0 - 9.0-10.9 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.1-18.4 HG LEU 93 - H GLN 101 far 0 81 0 - 9.1-11.0 QB GLN 82 - H LEU 89 far 0 60 0 - 9.3-10.8 HB2 PRO 109 - H GLN 101 far 0 92 0 - 9.8-11.5 QG PRO 75 - H LEU 89 far 0 81 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.63 A increased from 3.23 A): 2 out of 12 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 100 100 100 100 3.1-3.6 3494=84, 2.1/1677=52, 3495/454=51, 2.9/3493=40...(19) HG3 PRO 112 + H LEU 89 OK 27 86 33 96 3.2-4.0 2.3/470=48, 3777/4.1=40, 3813=38, 1.8/3811=37...(8) HG2 GLN 91 - H LEU 89 far 0 64 0 - 4.9-5.8 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.9-6.8 HG LEU 86 - H LEU 89 far 0 81 0 - 5.2-6.9 HG LEU 87 - H LEU 89 far 0 84 0 - 5.8-6.4 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.9-10.6 HG LEU 84 - H LEU 89 far 0 87 0 - 7.6-9.4 HB3 GLU 53 - H GLN 101 far 0 68 0 - 8.4-9.0 HG2 GLN 91 - H LEU 389 far 0 64 0 - 9.1-11.4 HG LEU 87 - H LEU 389 far 0 84 0 - 9.2-11.0 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.8-13.9 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 7 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.9-2.5 237/454=61, 3476/1134=59, 3493=57, 2.9/3494=56...(20) QG ARG 66 + H LEU 389 OK 46 68 93 73 2.0-4.2 4230/4.3=38, 2412/4.3=26, 2.5/473=24, ~3168=10...(7) HB2 LEU 96 - H GLN 101 far 0 63 0 - 4.2-4.9 QB ALA 63 - H LEU 389 far 0 60 0 - 5.1-6.0 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.5-8.5 QG ARG 66 - H LEU 89 far 0 68 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 4.13 A increased from 3.89 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 3.3-4.2 4.1=100 QG1 VAL 119 - H GLN 101 far 0 65 0 - 4.7-5.9 QG2 VAL 88 - H LEU 389 far 0 83 0 - 6.0-6.9 Violated in 1 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 2 out of 13 assignments used, quality = 0.74: HB3 LEU 96 + H GLN 101 OK 59 60 100 98 2.7-3.2 3512/3531=33, 3.1/1140=32, 3517/1134=29, ~3509=24...(19) QG1 VAL 88 + H LEU 89 OK 36 74 50 97 2.0-4.0 2.1/1130=47, 4.1=47, 2.1/1138=43, 4.0/365=28...(16) QQG VAL 104 - H GLN 101 far 0 85 0 - 3.4-4.5 QD1 ILE 100 - H GLN 101 far 0 97 0 - 3.5-3.8 QD1 LEU 122 - H GLN 101 far 0 78 0 - 3.7-5.8 QG2 ILE 100 - H GLN 101 far 0 98 0 - 3.9-4.1 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.1-7.9 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.6-5.8 QG1 VAL 88 - H LEU 389 far 0 74 0 - 7.4-8.7 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.0-9.8 QQG VAL 104 - H LEU 89 far 0 68 0 - 9.8-10.9 QD1 ILE 100 - H GLN 401 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.6-4.1 3331/2.9=77, 4062/1134=59, 2.1/1141=59, 3463/3494=52...(21) 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 1 assignment used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 3.5-4.4 2.1/1140=89, 3472/3489=69, 3502/2.9=66, 3464/3494=63...(21) 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 3 assignments used, quality = 0.00: HD3 ARG 70 + H GLU 390 far 0 78 0 - 8.1-13.4 HD3 ARG 108 + H GLU 90 far 0 100 0 - 8.3-13.8 HA CYS 69 + H GLU 90 far 0 68 0 - 9.0-10.6 Violated in 20 structures by 3.48 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.6 3.3=95, 1157/403=36, 5.8/1144=17, 5.8/1146=16...(8) HG2 GLU 113 - H GLU 90 far 0 99 0 - 7.0-7.9 HG2 GLN 59 - H GLU 390 far 0 60 0 - 8.2-8.6 HG3 GLN 59 - H GLU 390 far 0 73 0 - 8.6-9.1 QG GLN 82 - H GLU 90 far 0 63 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.95: HB2 LEU 89 + H GLU 90 OK 95 100 100 96 1.6-3.2 1.8/1146=58, 4.6=41, 3.9/404=39, 3.0/1145=38...(9) HG3 GLU 85 - H GLU 90 far 0 98 0 - 4.6-7.2 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.97: HG LEU 89 + H GLU 90 OK 97 97 100 100 2.7-4.5 3.0/1144=80, 3.0/1146=71, 363/3.6=63, 3186=55...(8) HG2 ARG 70 - H GLU 390 far 0 76 0 - 9.1-12.9 HG3 PRO 109 - H GLU 90 far 0 65 0 - 9.4-11.3 Violated in 1 structures by 0.00 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 1.7-3.4 1.8/1144=87, 4.6=63, 1131/404=57, 3.0/1145=51...(9) HB3 LEU 86 - H GLU 90 far 0 100 0 - 4.6-6.4 HB3 LEU 65 - H GLU 90 far 0 97 0 - 7.7-8.6 HB3 LEU 62 - H GLU 390 far 0 71 0 - 8.4-10.0 HB3 LEU 62 - H GLU 90 far 0 71 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 0 63 0 - 6.3-8.2 QD2 LEU 93 + H GLU 90 far 0 90 0 - 6.9-7.7 QD1 LEU 65 + H GLU 390 far 0 63 0 - 7.3-9.5 Violated in 20 structures by 2.21 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 93 + H GLU 90 far 0 89 0 - 5.8-7.5 HG LEU 65 + H GLU 90 far 0 68 0 - 8.5-10.5 HG LEU 65 + H GLU 390 far 0 68 0 - 8.9-11.1 Violated in 20 structures by 1.81 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + H GLN 91 far 0 100 0 - 6.0-6.2 H PHE 50 + H GLN 91 far 0 81 0 - 7.7-9.0 QD PHE 92 + H GLN 391 far 0 100 0 - 9.9-10.8 Violated in 20 structures by 1.14 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 47 + H GLN 91 OK 86 87 100 99 3.2-4.2 85=73, 288/3.3=58, 87/3.0=51, 3153/3155=44...(10) H LEU 86 - H GLN 91 far 0 99 0 - 6.6-7.6 Violated in 2 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.0-5.3 HB3 SER 111 - H GLN 91 far 0 97 0 - 6.5-7.8 HA PRO 112 - H GLN 91 far 0 100 0 - 6.6-7.3 HA GLN 59 - H GLN 391 far 0 65 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 5.35 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.86: HA LEU 86 + H GLN 91 OK 86 93 98 95 4.3-5.4 3087/4.6=60, 7.5/1159=33, 6.9/368=31, 3088/7.6=28...(7) Violated in 1 structures by 0.01 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 65 + H GLN 91 far 12 100 13 - 4.6-7.1 QD2 LEU 65 + H GLN 391 far 0 100 0 - 6.4-8.7 HG2 ARG 44 + H GLN 91 far 0 98 0 - 6.6-9.4 Violated in 17 structures by 0.64 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 + H GLN 91 far 0 99 0 - 4.5-6.6 QD2 LEU 89 + H GLN 91 far 0 98 0 - 4.6-5.5 QD1 LEU 65 + H GLN 391 far 0 99 0 - 6.4-8.2 QD1 LEU 87 + H GLN 91 far 0 99 0 - 6.5-7.6 QD1 LEU 87 + H GLN 391 far 0 99 0 - 9.0-11.6 QD1 LEU 84 + H GLN 91 far 0 99 0 - 9.3-11.2 Violated in 20 structures by 0.33 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.48 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.93: HG3 GLN 91 + H GLN 91 OK 93 95 100 99 3.4-4.5 5.2=66, 5.4/413=45, 295/85=43, 4208/2312=36...(12) HB3 LEU 62 - H GLN 391 far 0 78 0 - 7.0-8.6 HB3 LEU 62 - H GLN 91 far 0 78 0 - 7.1-9.4 Violated in 2 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 4.7-6.2 HB2 LEU 62 + H GLN 391 far 0 73 0 - 7.7-9.1 QB LEU 84 + H GLN 91 far 0 65 0 - 8.0-10.2 HB2 LEU 62 + H GLN 91 far 0 73 0 - 8.2-9.7 HG3 PRO 109 + H GLN 91 far 0 83 0 - 9.1-11.1 HG2 ARG 70 + H GLN 391 far 0 90 0 - 9.5-13.3 Violated in 20 structures by 2.19 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 98 90 3.2-3.5 4.0=64, 3.3/403=46, 1164/413=17, 6.8/1155=13...(8) HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.5-8.4 HG2 GLN 59 - H GLN 391 far 0 78 0 - 7.2-7.7 HG2 GLU 113 - H GLN 91 far 0 92 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 5 assignments used, quality = 0.90: HB2 PHE 92 + H GLN 91 OK 90 95 100 95 4.4-4.7 4.0/413=70, 3238/2312=35, 7.2=28, 1386/6.9=27...(8) HD2 ARG 66 - H GLN 391 far 0 68 0 - 5.2-9.1 HA CYS 69 - H GLN 91 far 0 100 0 - 7.9-9.6 HD2 ARG 66 - H GLN 91 far 0 68 0 - 8.6-12.5 HD3 ARG 108 - H GLN 91 far 0 57 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.47 A increased from 3.97 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 88 + H GLN 91 OK 99 100 100 99 3.5-4.5 1169/413=59, 3.2/3155=54, 1122/368=40, 2262/2312=32...(14) QD1 LEU 93 - H GLN 91 far 0 73 0 - 5.6-6.7 QD2 LEU 86 - H GLN 91 far 0 81 0 - 6.0-7.2 QG1 VAL 88 - H GLN 391 far 0 100 0 - 8.1-9.2 Violated in 1 structures by 0.00 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 91 far 0 97 0 - 4.7-5.2 QG2 VAL 88 + H GLN 391 far 0 97 0 - 7.1-7.8 Violated in 20 structures by 1.08 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-3.4 3.5=100 HB3 LEU 62 + HE22 GLN 91 OK 36 68 85 62 3.9-5.5 ~4208=41, ~3222=28, ~2264=8 HB3 LEU 62 - HE22 GLN 391 poor 14 68 20 - 4.8-6.8 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.7-8.7 HG3 GLN 91 - HE22 GLN 391 far 0 98 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 3.6-4.0 1719=98, 1064/1.7=75, 2.9/446=54, ~447=42...(7) QG ARG 48 - HE22 GLN 91 far 0 100 0 - 5.0-7.4 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 6.8-9.6 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 7.0-7.8 QG ARG 66 - HE22 GLN 391 far 0 63 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.2 3.5=100 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 5.7-6.2 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 7.9-8.7 HG2 GLN 91 - HE22 GLN 391 far 0 99 0 - 8.9-10.6 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 9.4-12.6 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.50 A increased from 4.98 A): 2 out of 5 assignments used, quality = 0.97: QB GLU 90 + H PHE 92 OK 95 100 95 100 5.3-5.6 1157/413=89, 1143/406=70, 6.4=64, 5.4/2935=51...(11) HG3 GLN 59 + H PHE 392 OK 31 73 68 63 5.2-5.7 4211/2317=53, 2217/4.4=15, 2217/8.1=7 HG2 GLN 59 - H PHE 392 far 0 60 0 - 5.8-6.3 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.3-7.7 HG3 GLN 64 - H PHE 92 far 0 98 0 - 10.0-12.8 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 3 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 2.7-4.7 2.1/1169=91, 3.0/3158=63, 142/4.5=50, 6.1/2935=39...(6) HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.9-8.4 HB VAL 88 - H PHE 392 far 0 100 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.85: HB3 PRO 112 + H PHE 92 OK 85 98 100 87 3.5-4.2 144/4.5=50, 3796/1169=49, 3751/2317=42, 3795/1170=12 QB ALA 61 - H PHE 92 far 0 99 0 - 5.5-6.6 HG LEU 96 - H PHE 92 far 0 71 0 - 8.2-11.5 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.3-9.4 QB ALA 61 - H PHE 392 far 0 99 0 - 8.4-9.3 HB3 PRO 112 - H PHE 392 far 0 98 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.8-7.8 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.4-7.1 HB3 LEU 87 + H PHE 392 far 0 71 0 - 9.6-11.0 Violated in 20 structures by 2.18 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.50 A increased from 4.60 A): 1 out of 6 assignments used, quality = 0.84: HB3 LEU 65 + H PHE 92 OK 84 90 93 100 4.8-5.9 3.1/1170=94, 3.1/1171=84, 315/425=60, ~2394=57...(8) HB3 LEU 62 - H PHE 392 poor 18 85 43 50 5.1-6.7 4197/2769=29, 2284/2317=29 HB3 LEU 89 - H PHE 92 far 5 100 5 - 5.4-6.3 HB3 LEU 62 - H PHE 92 far 4 85 5 - 5.2-7.0 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.9-10.2 HB3 LEU 65 - H PHE 392 far 0 90 0 - 9.0-10.5 Violated in 4 structures by 0.04 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 1.8-3.9 2769=72, 2.1/1165=55, 1159/413=54, 3796/1166=51...(14) QD1 LEU 93 - H PHE 92 far 0 73 0 - 6.2-6.7 QG1 VAL 88 - H PHE 392 far 0 100 0 - 6.6-7.5 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.78: QD1 LEU 65 + H PHE 92 OK 78 99 80 99 3.3-5.4 2394/3.0=62, 2.1/1171=51, 2401=42, 3218/4.0=31...(12) QD2 LEU 89 - H PHE 92 far 0 76 0 - 5.1-5.9 QD1 LEU 65 - H PHE 392 far 0 99 0 - 5.5-6.7 QD1 LEU 87 - H PHE 92 far 0 81 0 - 6.7-8.5 QD1 LEU 87 - H PHE 392 far 0 81 0 - 8.8-11.4 Violated in 5 structures by 0.37 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.32: QD2 LEU 65 + H PHE 92 OK 32 100 33 100 3.1-6.0 2.1/1170=90, 2409=54, ~2394=51, ~3230=50...(14) QD2 LEU 65 - H PHE 392 far 0 100 0 - 5.3-7.7 HG2 ARG 44 - H PHE 92 far 0 100 0 - 8.4-11.2 Violated in 15 structures by 0.72 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 2.5-3.6 2317=98, 2289/3.0=88, 4212/4.0=66, 3751/1166=58...(20) QD2 LEU 62 - H PHE 392 far 0 100 0 - 5.3-7.6 HB3 ARG 44 - H PHE 92 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.31 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 93 OK 97 100 98 100 4.2-5.4 2289/3.6=88, 2317/421=70, 3238/444=68, 4212/4.7=67...(11) QD2 LEU 62 - H LEU 393 far 0 100 0 - 7.1-9.1 Violated in 2 structures by 0.01 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.50 A increased from 5.10 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 101 + H GLY 94 far 0 73 0 - 5.8-6.1 HB VAL 88 + H GLY 94 far 0 65 0 - 6.6-9.0 Violated in 20 structures by 0.30 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 89 + H LEU 93 far 0 100 0 - 6.2-7.4 HG3 GLU 114 + H LEU 93 far 0 100 0 - 7.2-8.0 HG2 PRO 58 + H LEU 393 far 0 99 0 - 8.4-10.0 HB VAL 119 + H LEU 93 far 0 100 0 - 9.7-11.8 HB2 GLN 64 + H LEU 93 far 0 92 0 - 9.8-12.1 Violated in 20 structures by 1.24 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.84 A increased from 3.62 A): 1 out of 4 assignments used, quality = 0.86: HB2 LEU 93 + H GLY 94 OK 86 89 98 99 2.9-3.8 1.8/1178=65, 3280=59, 4.0/422=50, 3.1/1180=45...(13) HB2 LEU 65 - H GLY 94 far 0 100 0 - 6.1-7.5 HB3 GLN 101 - H GLY 94 far 0 100 0 - 8.5-8.9 HB VAL 104 - H GLY 94 far 0 87 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.9-4.0 2.9/431=83, 1725=62, 3232/435=55, 1721/432=54...(16) QG ARG 48 - H GLY 94 far 0 96 0 - 4.5-7.3 QB ALA 95 - H GLY 394 far 0 99 0 - 8.7-9.2 QG ARG 66 - H GLY 394 far 0 92 0 - 8.9-11.2 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.20 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 3.0-4.1 3283=91, 1.8/1176=85, 765/422=64, 3.1/1180=54...(13) HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.6-8.9 HB3 LEU 89 - H GLY 94 far 0 65 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.96 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.2-5.0 5.0=99, 2.1/1180=85, 3.1/1176=83, 3.1/1178=77...(14) QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.3-7.4 HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.7-7.4 QG1 VAL 88 - H GLY 394 far 0 97 0 - 8.4-9.5 QD1 LEU 118 - H GLY 94 far 0 93 0 - 9.0-9.8 Violated in 2 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.50 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.0-4.5 3292=86, 881/3.6=76, 3.1/1176=73, 3.1/1178=67...(15) QD1 LEU 89 - H GLY 94 far 0 81 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + H GLY 94 far 5 99 5 - 5.6-6.0 Violated in 20 structures by 0.30 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 6 assignments used, quality = 0.97: HG2 GLN 101 + H LEU 96 OK 97 100 98 100 3.7-4.1 1194/452=85, 4096/1186=74, 3.0/1184=71, 3324/1188=53...(8) HB2 PRO 58 - H LEU 96 far 0 78 0 - 6.0-6.5 HB2 PRO 58 - H LEU 396 far 0 78 0 - 6.1-7.2 HG3 GLU 60 - H LEU 96 far 0 89 0 - 8.4-10.4 QG GLN 105 - H LEU 96 far 0 60 0 - 8.9-9.6 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.6-9.7 Violated in 1 structures by 0.01 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.63: HB2 GLN 101 + H LEU 96 OK 63 65 100 96 4.1-4.4 4.5/452=58, 3.0/1183=57, 3345/3.0=29, 3517/3.8=29...(8) HG3 GLN 101 - H LEU 96 far 0 76 0 - 5.5-5.8 HB3 PRO 97 - H LEU 96 far 0 100 0 - 5.9-6.1 HB3 GLU 60 - H LEU 96 far 0 71 0 - 7.5-9.7 QB GLU 99 - H LEU 96 far 0 90 0 - 8.5-9.4 QB GLU 54 - H LEU 96 far 0 96 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 61 - H LEU 96 poor 20 81 98 25 3.0-3.5 3310/3.6=22, 1603/461=3 HG LEU 96 - H LEU 96 far 0 100 0 - 3.8-5.1 QB ALA 61 - H LEU 396 far 0 81 0 - 8.9-9.6 HB3 PRO 109 - H LEU 96 far 0 93 0 - 10.0-11.4 Violated in 1 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.61: HB2 LEU 96 + H LEU 96 OK 61 63 100 98 2.8-3.0 3.8=76, 3.1/1189=43, 3.1/1188=34, 1198/452=32...(10) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.8-6.1 QB ALA 63 - H LEU 96 far 0 76 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 4.01 A increased from 3.77 A): 1 out of 7 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.5-3.9 3.8=100 QD1 ILE 100 - H LEU 96 far 0 73 0 - 5.5-5.6 QG2 ILE 100 - H LEU 96 far 0 100 0 - 7.8-8.0 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.0-10.1 QD1 ILE 100 - H LEU 396 far 0 73 0 - 8.9-9.4 QD1 LEU 118 - H LEU 96 far 0 63 0 - 9.4-10.3 QG1 VAL 88 - H LEU 396 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.72 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 4.5-4.7 4.9=90, 2.1/1189=89, 3.1/1186=84, 3317/3.8=82...(12) Violated in 3 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 3.6-4.1 931/3.0=72, 3.1/1186=68, 4.9=57, 2.1/1188=56...(16) QD2 LEU 96 - H LEU 396 far 0 99 0 - 8.3-8.8 Violated in 1 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.72: HA PRO 97 + H GLU 99 OK 72 87 100 83 4.0-4.1 2.5/465=53, 2.5/3444=41, 6.5=26, 8.9/1192=10 Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.1-2.8 3.2=100 HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.0 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.8-5.1 QB GLU 54 - H GLU 99 far 0 85 0 - 5.4-6.7 HB2 GLU 125 - H GLU 99 far 0 78 0 - 6.0-17.6 HG3 GLN 101 - H GLU 99 far 0 90 0 - 7.2-7.4 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 3 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.8-3.9 4.3=77, 243/224=49, 1411/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 0 97 0 - 6.9-7.3 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 100 + H GLU 99 OK 96 97 100 100 4.8-5.1 3488/224=76, 3489/453=55, 6.2/1192=46, ~1612=46...(13) QG2 ILE 100 + H GLU 99 OK 96 98 98 100 4.6-5.3 1612/3.2=83, 4.0/224=78, 1613/4.3=69, 2034/3.0=61...(11) HB3 LEU 96 - H GLU 99 far 0 60 0 - 5.8-6.3 QD1 LEU 122 - H GLU 99 far 0 78 0 - 5.9-8.2 QD2 LEU 122 - H GLU 99 far 0 76 0 - 6.1-9.8 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.4-7.3 QD1 ILE 100 - H GLU 399 far 0 97 0 - 9.3-10.3 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 5 assignments used, quality = 0.97: HG2 GLN 101 + HE21 GLN 101 OK 97 100 98 99 2.2-2.2 3.5=80, 3.0/1197=42, 437/4.5=33, 1.8/1196=33...(14) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 6.2-7.3 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 8.1-9.7 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 8.2-8.4 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 8.5-9.6 Violated in 1 structures by 0.01 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 6.7-9.1 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 9.6-11.5 Violated in 20 structures by 3.95 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 95 99 98 99 3.1-3.3 1.8/1197=61, 437/1194=56, 4.5=44, ~1205=34...(12) HG3 GLN 101 + HE21 GLN 101 OK 94 97 98 100 3.4-3.4 3.5=91, 1.8/1194=75, 3.0/1197=46, 4090/1198=26...(12) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.8-7.0 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 7.0-8.8 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.4-9.3 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 9.1-10.3 Violated in 1 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 7 assignments used, quality = 0.84: HB3 GLN 101 + HE21 GLN 101 OK 84 87 98 99 3.5-3.9 3.0/1194=66, 4.5=61, 1.8/1196=42, 3512/1200=37...(12) HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.4-8.3 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 6.2-8.9 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 6.6-8.4 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.9-7.2 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 9.6-10.3 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 9.7-11.7 Violated in 4 structures by 0.05 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 2.0-3.5 1.8/1200=78, 3.8/452=66, 4096/1194=65, 4090/3.5=55...(12) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 93 + HE21 GLN 101 far 0 71 0 - 5.2-8.0 QB ALA 115 + HE21 GLN 101 far 0 97 0 - 5.4-7.4 HG LEU 62 + HE21 GLN 101 far 0 100 0 - 8.4-11.4 Violated in 19 structures by 1.14 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 2.9-4.1 1.8/1198=77, 3599/3.5=68, 3.8/452=66, 3512/1197=55...(13) QQG VAL 104 - HE21 GLN 101 far 5 68 8 - 4.2-5.3 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 6.1-6.7 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.1-9.2 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 7.9-8.4 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.6-4.8 3324/1194=74, 3.1/1200=74, 3.1/1198=74, 1188/452=64...(16) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 4.1-5.4 2.1/1201=90, 3.1/1200=87, 3.1/1198=86, 1189/452=85...(13) Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.3-3.5 3.5=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 5.5-7.3 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.7-8.0 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 9.0-11.0 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.5-4.0 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 31 95 33 100 2.9-4.4 4.5=82, 1.8/1205=73, 437/3.5=71, ~1197=61...(13) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.8-7.7 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.0-9.8 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 9.0-9.8 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 3.6-4.2 4.5=91, ~1194=53, ~3523=36, ~475=36...(11) HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 3.0-5.2 1198/1.7=94, 4096/3.5=84, ~1200=77, 4090/3.5=75...(13) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.1-7.7 Violated in 2 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 + HE22 GLN 101 far 0 100 0 - 6.6-8.6 HG LEU 62 + HE22 GLN 101 far 0 99 0 - 9.5-12.6 Violated in 20 structures by 2.48 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.50 A increased from 4.92 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 2.9-5.6 1200/1.7=97, 3599/3.5=93, 1.8/1206=88, ~1198=82...(16) QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 6.2-7.9 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 7.9-9.4 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 8.7-10.8 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.5-12.4 Violated in 3 structures by 0.01 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.50 A increased from 5.28 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HE22 GLN 101 far 2 99 3 - 4.4-6.2 Violated in 19 structures by 0.50 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.1-2.2 2.9=97, 1794/230=36, 1793/457=20, 5.6/1214=14...(10) HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.78 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.96: QQG VAL 104 + H ALA 102 OK 96 96 100 100 3.8-4.6 3501/3.6=80, 1586/2.9=64, 3583/458=61, 5.7/1210=50...(11) QD1 LEU 122 - H ALA 102 far 14 92 15 - 4.3-6.1 QD2 LEU 122 - H ALA 102 far 11 90 13 - 4.4-7.6 QG2 ILE 100 - H ALA 102 far 0 90 0 - 5.3-5.7 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 96 + H ALA 102 OK 89 93 95 100 5.2-5.6 3331/3.6=83, 3591/1211=73, 4062/1213=73, 4065/1214=72...(13) Violated in 8 structures by 0.02 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.83 A increased from 3.23 A): 1 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 3.5-3.8 1.8/1214=84, 3533=81, 1134/467=60, 3.0/4104=44...(16) HG3 GLN 101 - H ALA 102 far 0 100 0 - 4.0-4.4 QB GLU 99 - H ALA 102 far 0 97 0 - 5.2-5.8 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.1-7.4 QG PRO 126 - H ALA 102 far 0 97 0 - 7.4-17.1 HB2 GLU 125 - H ALA 102 far 0 100 0 - 7.7-17.6 Violated in 1 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 98 2.3-2.8 1.8/1213=61, 3530=53, 3531/457=38, 3.0/4104=34...(13) HB VAL 104 - H ALA 102 far 0 71 0 - 4.7-6.8 HB3 ARG 103 - H ALA 102 far 0 73 0 - 6.1-6.5 HG LEU 122 - H ALA 102 far 0 99 0 - 6.9-9.4 HB3 GLU 125 - H ALA 102 far 0 100 0 - 6.9-16.9 HG LEU 118 - H ALA 102 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.97 A increased from 3.35 A): 1 out of 4 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 3.6-4.0 2.1/1216=93, 3605=87, 460/3.0=72, 5.3/1219=36...(12) HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.3-5.9 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.9-11.2 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.3-9.9 Violated in 2 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.2 3.2=72, 2.1/1215=35, 3600/3.5=31, 1587/513=24...(8) HG2 PRO 109 - H GLN 105 far 0 99 0 - 3.8-6.8 HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.6-6.7 QB GLN 59 - H GLN 405 far 0 96 0 - 9.2-10.3 QG PRO 126 - H GLN 105 far 0 57 0 - 9.2-17.0 QB GLU 114 - H GLN 105 far 0 90 0 - 9.5-11.1 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 6 assignments used, quality = 0.00: HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.7-5.3 HB2 PRO 109 + H GLN 105 far 0 96 0 - 5.9-7.8 HG LEU 93 + H GLN 105 far 0 99 0 - 7.0-8.4 HB3 PRO 98 + H GLN 105 far 0 93 0 - 9.0-9.8 HB3 PRO 126 + H GLN 105 far 0 81 0 - 9.3-18.2 QB ARG 123 + H GLN 105 far 0 60 0 - 9.3-11.9 Violated in 20 structures by 1.59 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 102 + H GLN 105 OK 97 97 100 100 4.7-4.9 2.1/513=93, 1794/495=76, ~1587=58, 5.0/516=53...(11) Violated in 0 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.8-2.2 3.5=79, 3.2/637=50, 3601/3.0=47, 1.9/3577=45...(15) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.1-5.1 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.4-6.2 QG2 ILE 100 - H GLN 105 far 0 76 0 - 6.5-7.8 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.29 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + H GLN 105 OK 97 99 98 100 4.4-5.3 3359=95, 3591/1219=95, 725/637=80, 3589/3577=73...(7) Violated in 3 structures by 0.01 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 5 97 5 - 3.2-4.3 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.4-9.9 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-3.9 4.0=100 HB2 GLN 101 - HE21 GLN 105 far 0 63 0 - 4.7-5.5 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 4.8-7.9 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 9.0-11.0 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.37: QB ALA 102 + HE21 GLN 105 OK 37 87 43 99 4.9-5.8 2.1/496=91, ~1588=63, ~497=62, 1218/6.5=41 QB ALA 115 - HE21 GLN 105 far 0 76 0 - 5.8-7.6 Violated in 14 structures by 0.14 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 5.20 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 93 + HE21 GLN 105 OK 89 89 100 100 4.4-5.1 3297=86, 2.1/1342=86, 3273/2.3=77, 1230/1.7=71...(6) HB3 LEU 96 - HE21 GLN 105 far 5 100 5 - 5.1-6.3 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 6.0-8.2 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 8.1-9.3 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.7-3.1 4.0=100 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.0-7.9 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.7-7.6 QG PRO 126 - H GLY 106 far 0 73 0 - 8.8-16.6 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 3 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.1-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.9-8.5 HG2 GLU 114 - H GLY 106 far 0 95 0 - 9.6-11.4 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 4 assignments used, quality = 0.97: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 74 97 93 82 2.9-4.2 1.8/1229=58, 4106=29, 3269/1231=15, 6.9/497=14...(6) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 8.8-10.4 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.77: HG3 GLN 101 + HE22 GLN 105 OK 77 97 100 79 1.9-2.9 4100=44, 1.8/1228=41, 4094/497=28, 4093/7.2=11 HB2 GLN 101 - HE22 GLN 105 far 0 99 0 - 4.6-5.9 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.8-11.3 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.99 A increased from 4.70 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE22 GLN 105 OK 88 89 100 100 3.2-4.8 2.1/1231=76, 1224/1.7=76, 3273/2.3=74, ~1342=61...(6) HB3 LEU 96 - HE22 GLN 105 poor 18 100 35 51 4.9-6.4 3599/1228=33, 3316/1229=27 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 6.4-8.1 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 8.4-9.5 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 2.4-3.9 1342/1.7=78, 2.1/1230=64, ~3273=59, ~1224=56...(10) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 9.6-13.3 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 = 0.88: QG GLN 107 + H GLN 107 OK 88 99 90 98 1.7-3.8 2.1/1233=76, 4.4=54, 4.5/491=36, 3588/528=25...(11) Violated in 3 structures by 0.04 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.73: QB GLN 107 + H GLN 107 OK 73 73 100 99 2.2-3.1 3.3=94, 2.1/1232=56, 4.0/491=33, 6.3/490=13...(9) HB2 PRO 126 - H GLN 107 far 0 97 0 - 8.7-18.1 QG GLU 125 - H GLN 107 far 0 85 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 4.9-6.2 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.0-6.4 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.9-7.3 HG LEU 93 + H GLN 107 far 0 81 0 - 7.7-9.8 HB3 PRO 126 + H GLN 107 far 0 99 0 - 8.8-19.1 HB3 GLN 101 + H GLN 107 far 0 71 0 - 9.1-10.2 Violated in 20 structures by 1.71 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.63: QQG VAL 104 + H GLN 107 OK 63 68 95 98 3.5-4.3 2.3/528=70, 3.5/509=43, 5.6/490=34, 3600/6.2=30...(12) QD1 LEU 122 - H GLN 107 far 2 60 3 - 4.2-6.3 QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.4-6.0 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.6-10.0 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.4-10.4 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.9-10.6 Violated in 2 structures by 0.01 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-2.6 2.3=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 6.9-15.7 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 8.4-12.4 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 10.0-11.3 Violated in 20 structures by 4.85 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.74 A increased from 4.21 A): 1 out of 7 assignments used, quality = 0.94: HB VAL 104 + HE21 GLN 107 OK 94 97 98 99 4.1-4.7 3.0/489=72, ~488=50, 1.9/1240=48, ~3588=42...(10) HB2 ARG 103 - HE21 GLN 107 poor 17 83 28 74 4.1-6.4 6.2/489=35, 1243/1.7=29, 5.2/1240=25, 3.0/507=23 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 5.1-6.3 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 6.8-16.4 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 8.7-10.9 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.7-11.1 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.9-10.5 Violated in 1 structures by 0.01 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.3-3.8 3.1/3915=73, ~1244=58, 3586/489=53, ~3936=52...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.85: QQG VAL 104 + HE21 GLN 107 OK 65 68 98 98 2.7-3.5 2.3/489=53, 1.9/1238=41, ~488=37, ~3588=30...(17) QD2 LEU 118 + HE21 GLN 107 OK 55 89 63 100 3.5-4.6 3934/2.3=60, 3915=54, ~1244=45, ~3936=40...(13) QD1 LEU 122 - HE21 GLN 107 lone 10 60 88 20 2.3-4.4 452/489=9, 456/1238=5, 3559/507=3, 3543/1238=3 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.6-8.6 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 8.2-9.5 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 5.8-14.3 QG GLU 125 + HE22 GLN 107 far 0 68 0 - 7.1-12.3 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 9.4-10.8 Violated in 20 structures by 3.65 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 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.41 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.94: HB VAL 104 + HE22 GLN 107 OK 80 97 83 100 4.4-5.8 3.0/488=85, 1238/1.7=80, ~489=64, ~3588=55...(10) HB2 ARG 103 + HE22 GLN 107 OK 67 83 100 81 2.8-5.4 6.2/488=46, 7.6/512=29, 5.2/3579=25, ~507=22 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 5.7-15.1 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 6.5-7.9 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.3-10.6 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.9-10.4 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.56: QD1 LEU 118 + HE22 GLN 107 OK 56 63 90 99 3.0-4.2 3936/2.3=44, ~3934=42, ~3915=40, 2.1/3914=40...(13) QD2 LEU 118 - HE22 GLN 107 far 0 97 0 - 4.3-5.1 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.3-8.3 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 8.2-9.5 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.8-10.4 Violated in 3 structures by 0.04 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 95 95 100 100 2.0-4.8 4.5=100 QG GLN 105 + H ARG 108 OK 38 71 68 80 4.1-5.4 3.3/500=72, 7.2/491=30 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.19 A increased from 4.89 A): 1 out of 5 assignments used, quality = 0.82: HG2 PRO 109 + H ARG 108 OK 82 83 100 99 4.4-5.2 2.3/501=96, 6.7=46, 1254/7.8=25, 3712/8.5=13 HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.3-7.4 QB GLU 114 - H ARG 108 far 0 96 0 - 6.5-8.7 QG GLU 90 - H ARG 108 far 0 93 0 - 8.2-11.1 QB GLN 59 - H ARG 408 far 0 90 0 - 9.6-10.5 Violated in 2 structures by 0.01 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 6.2-7.7 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.5-9.1 HG LEU 122 + H ARG 108 far 0 93 0 - 8.4-10.6 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.4-9.8 Violated in 20 structures by 2.48 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.9-3.7 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.3-5.1 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 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 9.2-11.9 Violated in 20 structures by 6.63 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.80: QD1 LEU 118 + H ARG 108 OK 80 81 100 100 3.3-4.6 3675/3706=62, 3935/4.0=61, 3936/4.5=51, 3670/4.8=38...(13) QD2 LEU 118 - H ARG 108 far 2 100 3 - 4.7-6.8 QD1 LEU 93 - H ARG 108 far 0 73 0 - 5.0-6.5 HB3 LEU 96 - H ARG 108 far 0 98 0 - 9.5-10.9 QG2 ILE 100 - H ARG 108 far 0 97 0 - 9.6-11.2 Violated in 1 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.91: HG2 GLU 114 + H GLY 110 OK 91 95 98 99 4.2-5.1 1.8/1253=71, 3868/537=67, 3867/3.6=63, 3870/540=45...(7) QG GLN 105 - H GLY 110 far 2 76 3 - 5.1-7.3 HG2 GLN 101 - H GLY 110 far 0 100 0 - 7.4-8.7 Violated in 3 structures by 0.01 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.44 A increased from 4.58 A): 1 out of 5 assignments used, quality = 0.59: HG3 GLU 114 + H GLY 110 OK 59 60 100 99 4.6-5.5 1.8/1252=90, 4.9/540=51, 3863/537=49, 3862/3.6=44 HB2 LEU 89 - H GLY 110 far 0 71 0 - 7.0-10.3 HG3 GLU 113 - H GLY 110 far 0 89 0 - 8.8-10.8 HB VAL 119 - H GLY 110 far 0 60 0 - 9.4-11.1 HG2 PRO 58 - H GLY 410 far 0 83 0 - 9.7-11.6 Violated in 1 structures by 0.00 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.83: HG2 PRO 109 + H GLY 110 OK 83 99 100 83 1.8-3.5 1.8/1256=47, 5.0=41, 3712/2.9=28, 7.5/537=13...(6) QG GLU 90 - H GLY 110 far 0 63 0 - 4.5-7.0 QB GLU 114 - H GLY 110 far 0 100 0 - 5.7-6.6 QB GLN 105 - H GLY 110 far 0 89 0 - 6.0-8.0 QB GLN 59 - H GLY 410 far 0 100 0 - 6.8-7.2 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.0-7.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.0-9.6 QB GLU 85 - H GLY 110 far 0 97 0 - 9.5-11.2 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 2.0-2.9 4.0=100 HB2 LEU 93 - H GLY 110 far 11 89 13 - 4.0-5.6 HG LEU 118 - H GLY 110 far 0 81 0 - 6.4-7.1 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.1-8.7 QB ALA 61 - H GLY 110 far 0 83 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.7-3.6 1.8/1254=97, 5.0=86, 1262/537=63, 3266/1258=46...(8) HB2 ARG 108 - H GLY 110 far 0 99 0 - 5.5-7.0 QB ARG 48 - H GLY 110 far 0 95 0 - 8.3-10.6 HG3 ARG 103 - H GLY 110 far 0 68 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 118 + H GLY 110 OK 81 81 100 100 4.5-5.0 3689/4.0=90, 3685/4.0=82, 3681/5.0=68, 3924/3.6=65...(11) QD1 LEU 93 + H GLY 110 OK 73 73 100 99 2.5-4.1 2.1/1258=87, 1265/537=71, ~3715=45, ~3713=42 QD2 LEU 118 - H GLY 110 far 0 100 0 - 6.8-7.3 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.8-9.5 HB3 LEU 96 - H GLY 110 far 0 98 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 93 + H GLY 110 OK 96 97 100 99 1.8-2.9 1264/537=66, 3715/2.9=54, 3713/2.9=52, 3266/5.0=51...(8) QD1 LEU 89 - H GLY 110 far 0 99 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.45 A increased from 4.18 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 3.5-4.4 3868=91, 1.8/3863=77, 3870/566=55, 3869/563=46...(8) QG GLN 105 - H SER 111 far 0 98 0 - 7.4-9.5 HG2 GLN 101 - H SER 111 far 0 89 0 - 8.2-9.9 HG2 GLU 60 - H SER 411 far 0 92 0 - 8.4-11.6 HB2 PRO 58 - H SER 411 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 109 + H SER 111 far 17 99 18 - 2.6-5.1 QG GLU 90 + H SER 111 far 0 63 0 - 4.6-6.0 QB GLU 114 + H SER 111 far 0 100 0 - 4.8-5.6 QB GLN 59 + H SER 411 far 0 100 0 - 4.9-5.5 HB2 PRO 112 + H SER 111 far 0 93 0 - 6.8-6.9 HB2 LEU 118 + H SER 111 far 0 98 0 - 7.3-8.3 QB GLN 105 + H SER 111 far 0 89 0 - 8.0-9.8 QB GLU 85 + H SER 111 far 0 97 0 - 8.0-9.7 HB2 GLU 60 + H SER 411 far 0 93 0 - 9.4-11.4 Violated in 16 structures by 0.28 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.99: HB3 PRO 109 + H SER 111 OK 99 100 100 99 2.4-2.7 4.0/537=53, 3700=47, 2.3/1262=47, 1.8/3702=46...(10) HB3 PRO 112 - H SER 111 far 0 78 0 - 5.9-6.1 HG LEU 96 - H SER 111 far 0 96 0 - 7.2-9.9 QB ARG 66 - H SER 411 far 0 71 0 - 8.4-10.8 QB ALA 61 - H SER 111 far 0 99 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 3.0-4.8 2.3/1261=90, 2.3/3702=70, 1256/537=62, 3266/1264=57...(9) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.7-9.2 QB ARG 48 - H SER 111 far 0 95 0 - 8.3-10.6 HB2 LEU 62 - H SER 411 far 0 89 0 - 9.2-10.0 Violated in 1 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 2.0-2.8 1284/566=74, 3686/1261=58, 1684/3702=45, 1689/563=39...(16) HG LEU 62 - H SER 111 far 0 63 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 93 + H SER 111 OK 92 100 98 94 2.9-4.1 2.1/1265=49, 1258/537=36, 3715/3.5=33, 3266/1262=33...(8) QD1 LEU 89 - H SER 111 far 2 81 3 - 3.9-6.4 Violated in 3 structures by 0.01 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.91 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.74: QD1 LEU 93 + H SER 111 OK 74 89 88 96 4.1-5.5 2.1/1264=93, 1257/537=26, 3275/8.4=17 QD1 LEU 118 - H SER 111 far 0 93 0 - 5.0-5.7 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.0-7.5 QD2 LEU 118 - H SER 111 far 0 100 0 - 6.9-7.4 HB3 LEU 96 - H SER 111 far 0 100 0 - 8.8-9.9 Violated in 1 structures by 0.03 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.8-2.5 1.8/1267=79, 3.0/1268=69, 3818=68, 3.0/1269=59...(15) HG2 GLN 59 - H GLU 413 far 8 78 10 - 3.8-4.5 HG3 GLN 64 - H GLU 413 far 0 100 0 - 6.2-8.6 QB GLU 90 - H GLU 113 far 0 98 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.6-3.7 1.8/1266=68, 3820=67, 3.0/1268=63, 3.0/1269=54...(16) HG3 GLU 67 - H GLU 413 far 0 65 0 - 9.5-11.8 Violated in 2 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 = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.6-3.0 1.8/1269=55, 4.0=49, 3.0/1267=43, 3.0/1266=40...(19) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 1 out of 7 assignments used, quality = 0.96: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.6-3.7 3827=91, 1.8/1268=87, 3.0/1267=58, 3.0/1266=55...(19) HB3 PRO 112 - H GLU 113 far 0 100 0 - 4.1-4.5 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.4-6.2 HG LEU 118 - H GLU 113 far 0 63 0 - 7.4-8.0 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.4-9.4 QB ALA 61 - H GLU 413 far 0 95 0 - 7.8-8.3 QB ALA 61 - H GLU 113 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.0-4.3 2.9/564=77, 3742/3.5=76, 1689/535=65, 982/544=59...(16) HB3 LEU 93 - H GLU 113 far 0 71 0 - 7.2-9.5 HG LEU 62 - H GLU 113 far 0 100 0 - 8.0-9.5 HG LEU 62 - H GLU 413 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.6-4.9 1663=96, 3842/2.9=87, 2.9/544=70, 1285/564=58...(13) QG2 THR 56 - H GLU 413 far 0 71 0 - 7.6-8.2 HG3 GLN 91 - H GLU 113 far 0 81 0 - 8.6-10.3 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 1 assignment used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 6.7-7.4 Violated in 20 structures by 2.05 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 413 far 0 93 0 - 6.9-8.3 QD1 LEU 65 + H GLU 113 far 0 93 0 - 8.1-9.9 Violated in 20 structures by 2.11 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + H GLU 113 far 0 100 0 - 6.7-7.4 QD1 LEU 62 + H GLU 413 far 0 100 0 - 7.8-8.5 Violated in 20 structures by 2.05 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + H GLU 113 far 0 98 0 - 6.4-7.2 QD2 LEU 62 + H GLU 413 far 0 98 0 - 8.2-9.0 Violated in 20 structures by 1.76 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.84 A increased from 3.42 A): 1 out of 3 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 3.0-3.8 2.5/1277=83, 1.8/3864=75, 3869=74, 1281/534=53...(12) HG2 GLU 60 - H GLU 414 far 0 99 0 - 5.1-7.9 QG GLN 107 - H GLU 114 far 0 68 0 - 8.0-10.0 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 9 assignments used, quality = 0.87: QB GLU 114 + H GLU 114 OK 87 90 100 97 2.2-2.8 3.4=64, 1282/534=39, 2.5/3864=37, 2.5/1276=36...(11) QB GLN 59 - H GLU 414 far 0 96 0 - 4.0-4.3 HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.3-6.1 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.8-7.6 HB2 GLU 60 - H GLU 414 far 0 63 0 - 6.2-8.3 QB GLU 85 - H GLU 114 far 0 71 0 - 7.3-9.9 HB2 LEU 118 - H GLU 114 far 0 76 0 - 7.5-8.6 QB GLU 67 - H GLU 414 far 0 73 0 - 8.2-10.6 HB3 PRO 58 - H GLU 414 far 0 76 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 + H GLU 114 far 0 89 0 - 5.8-6.2 QQG VAL 104 + H GLU 114 far 0 68 0 - 6.0-6.7 QG1 VAL 88 + H GLU 114 far 0 98 0 - 7.0-7.8 QD1 LEU 122 + H GLU 114 far 0 60 0 - 9.1-10.7 Violated in 20 structures by 0.78 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.90 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.48: QD2 LEU 89 + H GLU 114 OK 48 76 100 64 4.1-4.8 3199/563=32, 3776/7.3=29, 3793/6.8=16, 3795/6.8=11 QD1 LEU 65 - H GLU 414 far 0 99 0 - 8.9-10.1 QD1 LEU 65 - H GLU 114 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.01 A increased from 3.38 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 114 OK 99 100 100 100 3.6-4.1 4.2=85, 1.8/3828=78, 1269/535=58, 3.0/3817=50...(12) HB3 PRO 109 - H GLU 114 far 2 65 3 - 4.1-5.2 HG LEU 118 - H GLU 114 far 0 81 0 - 5.8-6.4 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.9-6.6 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.0-10.0 QB ALA 61 - H GLU 414 far 0 83 0 - 9.0-9.4 Violated in 3 structures by 0.01 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.0-3.6 3870=83, 2.5/1282=81, 1.8/3865=71, 1276/534=64...(15) HG2 GLU 60 - H ALA 415 far 0 100 0 - 5.6-9.0 HB2 PRO 58 - H ALA 415 far 0 96 0 - 9.0-10.4 QG GLN 105 - H ALA 115 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.34 A increased from 3.14 A): 1 out of 9 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 3.1-3.4 3859=77, 1277/534=59, 2.5/1281=44, 2.5/3865=40...(14) QB GLN 59 - H ALA 415 far 2 100 3 - 3.4-3.8 HG2 PRO 109 - H ALA 115 far 0 100 0 - 3.9-5.4 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.5-6.4 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.5-6.6 HB2 GLU 60 - H ALA 415 far 0 81 0 - 6.6-8.5 QB GLU 85 - H ALA 115 far 0 87 0 - 8.8-10.9 QB GLN 105 - H ALA 115 far 0 97 0 - 9.1-10.8 QB GLU 67 - H ALA 415 far 0 89 0 - 9.9-12.4 Violated in 1 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.5-3.1 1.8/3704=57, 1683/2.9=53, 3701=43, 1261/566=32...(19) HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.6-6.6 HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.9-6.2 HG LEU 96 - H ALA 115 far 0 71 0 - 7.3-9.2 QB ALA 61 - H ALA 415 far 0 99 0 - 9.0-9.5 QB ALA 61 - H ALA 115 far 0 99 0 - 9.8-10.7 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 = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.1-2.2 2.9=90, 3.6/565=32, 1683/1283=26, 1684/3704=22...(15) HG LEU 62 - H ALA 115 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.72 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 4.4-4.5 2.9/565=91, 5.3=69, 4.6/1284=68, 1271/564=48...(16) QG2 THR 56 - H ALA 415 far 0 85 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.59 A increased from 4.08 A): 1 out of 6 assignments used, quality = 0.79: QD1 LEU 118 + H ALA 115 OK 79 81 98 100 3.7-4.6 3884/3.0=85, 2.1/3913=75, 3689/3704=72, 3685/1283=69...(19) QD2 LEU 118 - H ALA 115 far 0 100 0 - 4.9-5.3 QD1 LEU 93 - H ALA 115 far 0 73 0 - 6.7-8.0 QG1 VAL 88 - H ALA 115 far 0 100 0 - 7.0-8.1 HB3 LEU 96 - H ALA 115 far 0 98 0 - 9.2-9.9 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.3-10.6 Violated in 4 structures by 0.02 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 115 far 0 76 0 - 5.1-6.0 QD1 LEU 65 + H ALA 415 far 0 99 0 - 9.5-10.7 QD1 LEU 65 + H ALA 115 far 0 99 0 - 9.6-12.0 Violated in 20 structures by 1.84 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + H ALA 115 far 0 100 0 - 7.9-8.6 QD1 LEU 62 + H ALA 415 far 0 100 0 - 9.1-10.0 Violated in 20 structures by 2.94 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 + H ALA 117 far 0 73 0 - 5.1-6.6 QB TYR 52 + H ALA 417 far 0 100 0 - 8.4-9.1 Violated in 20 structures by 1.11 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 60 - H ALA 417 poor 15 99 33 48 3.2-6.5 7.0/1292=31, 1622/1659=24 HG2 GLU 114 - H ALA 117 far 0 99 0 - 5.1-7.0 HB2 PRO 58 - H ALA 417 far 0 100 0 - 8.2-9.0 Violated in 14 structures by 0.31 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 + H ALA 117 far 0 60 0 - 5.0-7.3 HG3 GLU 114 + H ALA 117 far 0 60 0 - 5.2-6.1 HG2 PRO 58 + H ALA 417 far 0 83 0 - 6.3-7.7 HG3 GLU 113 + H ALA 117 far 0 89 0 - 8.1-8.5 Violated in 20 structures by 0.67 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.73: QB GLN 59 + H ALA 417 OK 73 90 100 81 3.8-3.9 4137/1659=40, 2211/631=30, 4118/3.6=25, 2213=18...(6) HB2 GLU 60 - H ALA 417 far 8 100 8 - 3.7-5.8 QB GLU 114 - H ALA 117 far 0 96 0 - 4.7-5.2 HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.0-5.6 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.8-8.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.2-8.2 QG GLU 53 - H ALA 417 far 0 65 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.92: HG LEU 118 + H ALA 117 OK 92 99 95 98 3.8-4.4 3912/574=72, 2.1/1297=64, 888/6.4=27, 6.9/1296=24...(10) HB3 GLU 113 - H ALA 117 far 0 98 0 - 6.5-7.1 HG LEU 122 - H ALA 117 far 0 99 0 - 7.8-8.9 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.9-8.7 Violated in 3 structures by 0.01 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 2.3-2.8 1659=90, 2.9/533=49, 2075/3.0=34, 4.5/1695=31...(12) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 + H ALA 117 far 0 100 0 - 4.2-4.7 Violated in 20 structures by 0.82 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=37, 4.5/1294=19, 1693/533=17...(9) QB ALA 63 - H ALA 417 far 0 71 0 - 6.0-6.6 HB2 LEU 96 - H ALA 117 far 0 83 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.67 A increased from 4.40 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 118 + H ALA 117 OK 96 97 100 100 3.7-4.6 1305/574=84, 2.1/1293=83, 5.8/1695=47, 3882/577=38...(11) QD1 LEU 118 - H ALA 117 far 0 63 0 - 5.2-5.7 QD1 ILE 100 - H ALA 117 far 0 73 0 - 7.5-8.3 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.6-8.8 QG1 VAL 88 - H ALA 117 far 0 100 0 - 9.2-10.0 HB3 LEU 96 - H ALA 117 far 0 90 0 - 9.4-10.5 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 = 0.62: QG1 VAL 119 + H ALA 117 OK 62 65 100 95 3.6-4.6 3883/3.6=60, 4239/574=47, 6.2/1297=31, 7.0/1293=25...(8) Violated in 1 structures by 0.00 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + H ALA 117 far 0 100 0 - 8.6-9.4 QD1 LEU 62 + H ALA 417 far 0 100 0 - 9.6-10.1 Violated in 20 structures by 3.26 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 1 out of 14 assignments used, quality = 0.93: QB ARG 123 + H ARG 123 OK 93 96 100 98 2.0-2.2 3.4=63, 2.5/3565=29, 2.3/612=25, 2.5/3563=24...(16) HG LEU 122 - H ARG 123 poor 20 65 30 - 1.9-4.5 HG LEU 118 - H LEU 118 poor 19 24 100 79 1.8-2.3 888/3.0=21, ~887=19, 2.1/3916=19, ~530=18...(9) HB VAL 104 - H LEU 118 far 0 46 0 - 4.5-6.8 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.8-7.7 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.9-5.7 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.2-11.5 HG LEU 122 - H LEU 118 far 0 24 0 - 5.6-6.4 HB VAL 104 - H ARG 123 far 0 100 0 - 6.7-8.6 QB ARG 123 - H LEU 118 far 0 41 0 - 7.6-8.7 HG LEU 118 - H ARG 123 far 0 65 0 - 8.1-9.3 HB3 PRO 126 - H LEU 118 far 0 33 0 - 8.2-17.1 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.0-14.3 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 1 out of 9 assignments used, quality = 0.28: HB2 LEU 122 + H ARG 123 OK 28 73 40 94 2.4-4.2 3.0/3985=43, 4.0/593=35, 4.6=34, 1.8/1881=33...(16) HG2 ARG 123 - H ARG 123 poor 20 100 20 - 2.7-4.1 HB ILE 100 - H ARG 123 far 0 98 0 - 3.5-6.4 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.7-6.7 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.4-8.1 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.0-8.2 HG2 ARG 103 - H LEU 118 far 0 43 0 - 6.2-11.2 HB ILE 100 - H LEU 118 far 0 43 0 - 6.7-7.8 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.6-10.9 Violated in 13 structures by 0.41 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.87 A increased from 3.65 A): 3 out of 10 assignments used, quality = 0.88: QG2 ILE 100 + H ARG 123 OK 67 76 100 89 2.3-3.9 4039/3.4=53, 4021/3.0=30, 1675/593=28, ~3484=19...(9) QD2 LEU 122 + H ARG 123 OK 44 98 45 100 2.7-5.0 3.1/1301=68, 564/3.6=54, 3991/593=53, 5.1=44...(15) QQG VAL 104 + H LEU 118 OK 34 46 98 76 3.6-3.9 3593/4.0=51, 3578/3.0=34, 3595/4.0=19, 1681/8.4=10 QD1 LEU 122 - H ARG 123 far 2 99 3 - 3.6-4.8 QD1 ILE 100 - H ARG 123 far 0 100 0 - 4.0-6.1 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.4-5.9 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.1-7.1 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.9-7.1 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.4-7.6 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.6-2.9 4.0=62, 3.1/1305=51, 3.0/3912=48, 3.1/3921=43...(15) QB GLU 114 - H LEU 118 far 0 100 0 - 4.9-5.7 QB GLN 59 - H LEU 418 far 0 98 0 - 4.9-5.3 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.1-7.0 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.2-7.6 HB2 GLU 60 - H LEU 418 far 0 99 0 - 6.4-8.2 HG3 PRO 97 - H ARG 123 far 0 34 0 - 8.0-10.3 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.8-10.1 QB GLN 105 - H LEU 118 far 0 73 0 - 9.3-10.5 HG3 PRO 97 - H ARG 423 far 0 34 0 - 9.5-12.1 QB GLN 59 - H ARG 423 far 0 43 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.4-2.9 1694=97, 1695/574=59, 5.8/1303=16, 5.8/1305=16...(11) QB ALA 117 - H ARG 123 far 0 46 0 - 7.4-8.5 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.8-9.5 HB2 LEU 96 - H ARG 123 far 0 24 0 - 9.5-11.6 QG ARG 108 - H LEU 118 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 2.3-2.9 3916=85, 887/3.0=63, 2.1/3912=57, 2.1/3921=52...(13) QG2 ILE 100 - H ARG 123 poor 19 42 45 - 2.3-3.9 QD1 LEU 118 - H LEU 118 far 0 81 0 - 3.5-3.8 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.4-7.6 QD2 LEU 118 - H ARG 123 far 0 46 0 - 6.8-8.1 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.4-8.5 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.9-10.9 HB3 LEU 96 - H LEU 118 far 0 98 0 - 8.4-9.5 QD1 LEU 93 - H LEU 118 far 0 73 0 - 9.2-10.1 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: HB2 PHE 92 + H VAL 119 far 0 81 0 - 9.6-10.6 Violated in 20 structures by 4.72 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H VAL 419 far 0 97 0 - 8.7-9.6 QB TYR 52 + H VAL 119 far 0 97 0 - 9.1-10.0 Violated in 20 structures by 4.02 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 - 6.2-7.8 HG3 GLN 59 + H VAL 419 far 0 100 0 - 7.2-7.7 Violated in 20 structures by 2.17 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.59 A increased from 3.19 A): 1 out of 5 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.5-3.5 3967=87, 2.1/1312=80, 2.1/3979=60, 4.3/599=41...(10) HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.1-6.0 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.7-8.5 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.3-9.3 QG GLU 54 - H VAL 419 far 0 97 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.65: HB2 LEU 118 + H VAL 119 OK 65 71 100 92 2.2-3.0 1.8/1311=50, 4.0/531=44, 4.6=41, 3931/5.0=17...(9) HB2 GLU 60 - H VAL 419 far 0 83 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.16 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 118 + H VAL 119 OK 73 73 100 100 3.6-4.1 1.8/1310=93, 4.6=75, 4.0/531=65, 6.6/1312=24...(9) Violated in 0 structures by 0.00 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.6-2.1 3969=98, 2.1/1309=48, 3958/3.0=46, 2.1/3979=42...(12) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: QG2 ILE 100 + H VAL 119 far 0 71 0 - 4.2-5.6 QD1 LEU 118 + H VAL 119 far 0 99 0 - 4.2-4.7 QD2 LEU 118 + H VAL 119 far 0 97 0 - 4.2-4.5 HB3 LEU 96 + H VAL 119 far 0 100 0 - 6.0-7.9 QD1 LEU 93 + H VAL 119 far 0 97 0 - 8.8-10.3 Violated in 20 structures by 0.44 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 3.1-4.0 3319/1312=82, 2.1/1315=69, 1754/3979=67, 3947/3.0=62 Violated in 0 structures by 0.00 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 3.9-4.8 3949/1312=91, 3351=87, 2.1/1314=83, 1753/3979=78...(6) 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): 0 out of 5 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 0 100 0 - 4.9-6.4 HG2 PRO 58 + H GLY 421 far 0 99 0 - 7.7-9.2 QG GLU 54 + H GLY 421 far 0 100 0 - 8.4-9.8 HG3 GLU 114 + H GLY 121 far 0 100 0 - 9.7-11.7 HG2 PRO 97 + H GLY 121 far 0 90 0 - 9.9-11.6 Violated in 20 structures by 1.12 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.83 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.95: HG LEU 122 + H GLY 121 OK 95 100 95 100 3.7-4.7 1324/592=91, 4003/2.5=69, 4004/619=58, 3.0/1319=56...(10) HB3 GLU 125 - H GLY 121 far 2 100 3 - 4.0-11.5 HG LEU 118 - H GLY 121 far 0 100 0 - 6.1-6.6 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.7-10.4 Violated in 2 structures by 0.01 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.86: HB2 LEU 122 + H GLY 121 OK 86 89 98 100 4.9-5.5 1326/592=98, 3.0/1318=79, 1885=60, ~4003=50...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 8.7-10.7 Violated in 1 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 117 + H GLY 121 OK 93 100 98 95 4.3-5.1 4.5/619=66, 1490/1495=53, 7.4/621=27, 7.4/1321=26...(7) Violated in 2 structures by 0.02 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.50 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.70: QG1 VAL 119 + H GLY 121 OK 70 83 85 100 4.1-5.6 4.1/597=87, 3.2/621=74, 6.3=66, 6.0/619=55...(11) Violated in 5 structures by 0.03 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 5.22 A increased from 4.18 A): 2 out of 7 assignments used, quality = 0.93: QD1 LEU 122 + H GLY 121 OK 74 78 95 100 4.6-5.3 2.1/1318=85, 4.8/592=73, 3.1/1319=64, ~4003=55...(10) QD2 LEU 118 + H GLY 121 OK 73 73 100 99 4.8-5.1 3.9/619=79, 5.8/1320=43, 3917=38, 6.4/621=37...(9) QG2 ILE 100 - H GLY 121 poor 20 98 20 - 5.1-5.9 QD2 LEU 122 - H GLY 121 far 9 76 13 - 3.5-5.9 QQG VAL 104 - H GLY 121 far 0 85 0 - 5.7-6.4 QD1 ILE 100 - H GLY 121 far 0 97 0 - 6.1-7.3 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 1 assignment used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 4.8-5.5 1493/592=87, 3.0/614=87, 4.0/594=73, 1488/3978=54...(7) Violated in 1 structures by 0.00 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.97: HG LEU 122 + H LEU 122 OK 97 99 100 98 2.0-2.6 3.0/1326=45, 3988=42, 2.1/3995=42, 2.1/3991=37...(13) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.5-9.5 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.0-7.7 HG LEU 118 - H LEU 122 far 0 99 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 98 2.4-2.9 3.0/1324=46, 3986=44, 1.8/1327=42, 4014/3995=38...(14) HG LEU 96 - H LEU 122 far 0 98 0 - 8.0-10.2 Violated in 1 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.7 1.8/1326=94, 4.0=85, 3.0/1324=74, 4013/3995=58...(16) HG12 ILE 100 - H LEU 122 far 0 100 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 5.1-5.5 3958/616=88, 2.1/3978=87, 807/594=74, 6.3/592=55...(7) Violated in 1 structures by 0.00 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 122 + H LEU 122 OK 94 99 95 100 3.2-3.7 3995=95, 2.1/1324=86, 4014/1326=76, 2.1/3991=64...(16) QD2 LEU 122 + H LEU 122 OK 51 98 53 100 2.4-3.9 2.1/1324=86, 3991=83, 2.1/3995=69, 3.1/1326=68...(15) QG2 ILE 100 - H LEU 122 far 9 76 13 - 3.6-5.1 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.1-6.0 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.1-4.2 4.4=87, 2.5/1334=83, 6.9/589=21, 1553/4.8=3 QG GLU 99 - H GLU 125 far 0 78 0 - 4.4-11.1 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): 1 out of 5 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.6-3.9 3.9=100 QB GLU 99 - H GLU 125 far 2 87 3 - 3.6-11.2 QG PRO 126 - H GLU 125 far 0 100 0 - 4.3-6.1 HB3 PRO 97 - H GLU 125 far 0 60 0 - 9.9-16.7 HB2 GLN 101 - H GLU 125 far 0 99 0 - 9.9-16.7 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.86: HB3 GLU 125 + H GLU 125 OK 86 99 100 87 2.2-3.4 3.9=64, 2.5/1332=43, 1337/589=36 HG LEU 122 - H GLU 125 far 0 99 0 - 5.5-8.6 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.0-12.0 HB3 GLN 101 - H GLU 125 far 0 76 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.0-4.4 4.3=100 HG2 ARG 123 - H GLU 125 far 5 100 5 - 3.1-8.3 HG2 ARG 103 - H GLU 125 far 2 98 3 - 4.4-12.5 HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.2-7.9 HB ILE 100 - H GLU 125 far 0 98 0 - 7.1-11.5 Violated in 4 structures by 0.01 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 125 - H ARG 124 poor 16 99 25 66 3.3-4.9 1334/589=51, 6.6=19, 6.6/1338=15 HG LEU 122 - H ARG 124 far 0 99 0 - 4.1-7.0 HB3 ARG 103 - H ARG 124 far 0 97 0 - 6.2-10.3 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.6-14.1 Violated in 14 structures by 0.31 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.75: HB3 ARG 124 + H ARG 124 OK 75 96 85 92 2.1-3.9 4.0=68, 4.3/589=34, ~573=25, ~1247=19...(8) HG2 ARG 123 - H ARG 124 poor 17 97 23 77 2.5-5.2 4034/3.6=43, 4044/591=31, 5.3=30, 7.8/590=9...(6) HG2 ARG 103 - H ARG 124 far 0 78 0 - 5.1-9.8 HB ILE 100 - H ARG 124 far 0 100 0 - 5.7-8.7 Violated in 4 structures by 0.05 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.44 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 1.9-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.50 A increased from 5.10 A): 2 out of 5 assignments used, quality = 0.89: QG2 ILE 100 + H ARG 124 OK 70 76 95 98 3.1-5.6 4039/4.0=80, 4021/3.6=49, 1302/609=36, 1675/7.1=28...(8) QD2 LEU 122 + H ARG 124 OK 61 98 65 96 2.0-6.2 5.1/609=63, 564/6.9=45, 3991/7.1=41, 7.7=37...(8) QD1 LEU 122 - H ARG 124 far 2 99 3 - 4.8-6.7 QD1 ILE 100 - H ARG 124 far 0 100 0 - 5.7-8.0 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.1-9.4 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H TRP 72 OK 92 95 98 100 3.9-5.0 1789/315=67, 2.1/1926=66, 3.1/234=57, 2.1/1935=57...(11) QD2 LEU 73 - H TRP 372 poor 17 95 28 66 4.2-5.7 1930/1926=27, 1909/1935=18, 1790/291=15, 1782/8.6=12...(8) Violated in 2 structures by 0.02 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 93 + HE21 GLN 105 OK 87 90 98 99 3.0-4.8 1231/1.7=66, 2.1/1224=66, ~3273=53, ~1230=45...(7) Violated in 1 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.78: HB3 GLU 53 + H GLU 54 OK 69 70 100 98 2.3-2.6 4.6=80, 3.0/721=75, 1.8/2097=26, 803/4.6=23...(7) HB2 LEU 45 + H ARG 44 OK 28 83 35 98 4.3-4.6 685/124=63, 1875/3.6=41, 665/127=41, 6.9/710=24...(13) HB3 GLU 41 - H ARG 44 far 0 83 0 - 5.4-5.6 QB ARG 48 - H ARG 44 far 0 99 0 - 5.7-7.1 HB2 LEU 86 - H ARG 44 far 0 97 0 - 7.4-10.2 HG3 ARG 123 - H GLU 354 far 0 55 0 - 8.3-10.9 HB3 ARG 124 - H GLU 354 far 0 55 0 - 8.8-15.0 QE MET 83 - H ARG 44 far 0 100 0 - 9.8-11.9 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 7 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 2.7-3.1 2192=100, 101/3.0=73, 6.2/721=25, 7.3/1343=11...(6) HG2 PRO 97 - H GLU 54 far 0 63 0 - 5.8-7.0 HG2 PRO 40 - H ARG 44 far 0 100 0 - 5.8-6.4 HB VAL 119 - H GLU 354 far 0 81 0 - 8.5-11.9 HB2 PRO 38 - H ARG 44 far 0 100 0 - 9.0-9.7 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.3-10.3 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.68: QE PHE 47 + HE ARG 48 OK 68 71 98 99 1.9-4.7 1982/2.5=68, 2.2/1346=58, 1988/2.9=51, ~1981=48...(7) HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 4.9-8.2 HH2 TRP 72 - HE ARG 48 far 0 100 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.42 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.77: HZ PHE 47 + HE ARG 48 OK 77 83 95 98 3.8-5.5 2.2/1345=90, ~1982=60, ~1988=49 H LEU 86 - HE ARG 48 far 0 97 0 - 6.9-10.6 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.0-11.3 Violated in 4 structures by 0.01 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.7-10.9 HG LEU 45 - HE ARG 48 far 0 95 0 - 6.8-11.4 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.1-9.7 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.0-11.6 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 7 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.1-4.2 4.2=100 HB2 LEU 86 - HE ARG 48 far 7 95 8 - 4.0-9.5 HG LEU 86 - HE ARG 48 far 2 63 3 - 4.6-9.3 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.4-10.5 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 7.8-12.9 HB2 LEU 62 - HE ARG 48 far 0 71 0 - 9.8-13.4 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.97: HA ARG 48 + HE ARG 48 OK 97 100 98 100 2.2-5.3 1173/2.5=91, 5.8=76, ~744=55, ~747=52...(7) HA2 GLY 110 - HE ARG 48 far 0 93 0 - 6.3-9.3 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 7.0-9.5 Violated in 1 structures by 0.01 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 1 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 poor 17 65 65 39 3.9-5.5 2633/1631=29, ~230=13 HA ARG 44 - HA PRO 40 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.5-8.3 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 7.3-9.4 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.6-9.0 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 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 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 6.4-8.0 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.0-8.5 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.4-8.5 HG LEU 86 - HA GLU 41 far 0 97 0 - 7.5-10.4 QE MET 83 - HA GLU 41 far 0 78 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 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 - 7.1-9.2 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 3.08 A increased from 2.59 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.1-10.2 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 9.1-11.9 HA SER 79 - HB3 ARG 374 far 0 70 0 - 9.5-11.7 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 5.5-7.4 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 4.4-5.3 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.0-8.1 HA LEU 68 - QB ALA 42 far 0 99 0 - 8.2-9.9 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 6 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 0 94 0 - 3.5-5.5 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 HG LEU 45 - HA ALA 43 far 0 99 0 - 5.6-7.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.8-9.7 QG ARG 48 - HA ALA 42 far 0 92 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 0 83 0 - 3.7-5.4 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 6.1-7.5 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): 3 out of 7 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 85 100 88 97 2.3-3.0 3.0=90, 145/3.0=20, ~4304=16, ~778=16...(11) HG LEU 62 + HB2 LEU 362 OK 36 100 40 90 1.6-4.8 2.1/2273=22, 2.1/780=21, 2283/1.8=15, 2281=14...(24) QB ALA 115 - HB2 LEU 362 far 0 91 0 - 6.5-7.7 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 8.9-9.3 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 9.4-11.0 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-2.5 3.0=100 QB ALA 95 - HB2 LEU 62 poor 15 100 33 47 3.0-4.0 1715/3.0=31, 3310/5.6=11, 1726/4.0=9, 1725/6.7=4 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 3.6-4.9 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 5.2-8.3 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.2-5.6 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.3-8.2 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 7.9-10.3 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 9.0-11.9 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 5.5-7.0 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 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 4.8-8.2 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.0-6.8 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): 2 out of 9 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 PRO 112 + HA GLN 359 OK 27 47 90 64 2.8-3.3 1.8/486=23, 1042=17, 3791/2290=13, ~484=11...(7) HB3 GLU 113 - HA GLN 359 far 0 56 0 - 7.3-7.9 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.5-9.8 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 8.0-9.1 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.2-10.4 HG LEU 118 - HA GLN 359 far 0 53 0 - 8.7-9.1 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 9.4-9.8 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.3-3.4 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 4.0-7.3 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.3-3.9 1170=100, 661/2.9=69, ~664=47, ~1961=40...(6) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.0-6.3 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 7.7-8.6 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 7.8-8.6 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 8.7-9.1 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 QA GLY 127 - HB3 ARG 103 far 3 54 5 - 2.6-13.0 HA ILE 100 - HB3 ARG 103 far 0 29 0 - 4.2-5.7 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.9-6.1 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.3-9.2 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.5-8.2 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.4 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 1.9-2.5 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.6-5.5 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 7.5-8.4 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 9.5-10.6 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 - HA PHE 47 far 5 93 5 - 5.4-6.5 QD ARG 46 - HA PHE 47 far 4 85 5 - 4.4-6.1 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 8.3-11.3 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 2.9-3.0 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 5 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 2 85 3 - 3.9-5.9 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.5-7.5 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 7.5-8.5 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-2.7 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 2.9-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 8.7-9.4 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 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.9-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 0 74 0 - 5.7-8.7 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.0-7.2 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.7-9.2 QD ARG 46 - HA PHE 50 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.1-11.5 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 2.9-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.9-7.6 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 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.7-2.7 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.0-6.8 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.6-7.0 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.4-2.4 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 4 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 7.6-9.8 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.2-9.8 QB TYR 52 - HA TYR 352 far 0 100 0 - 9.0-9.7 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 5 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 4.4-4.8 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 6.7-7.5 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.6-9.3 HA TYR 52 - QB TYR 352 far 0 100 0 - 9.0-9.7 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 10 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 5.6-6.0 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 6.2-6.7 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.1-8.2 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.5-9.8 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 7.8-10.0 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 8.1-8.9 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 8.2-17.3 QB ARG 123 - HA GLU 353 far 0 100 0 - 8.3-10.7 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-2.8 3.3=100 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 4.8-6.3 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.9-6.2 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.0-8.5 QG GLU 53 - HA ALA 417 far 0 98 0 - 8.2-9.7 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 5 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.6-2.8 3.3=89, 3.0/2093=48, 718/4.8=26, ~803=19...(12) HA THR 56 - QG GLU 53 far 0 83 0 - 4.3-4.6 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.9-6.3 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.9-7.7 HA ALA 117 - QG GLU 353 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.2 2.5=100 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 6.1-6.7 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 6.5-7.1 QB ARG 123 - QG GLU 353 far 0 100 0 - 9.1-11.1 HG LEU 93 - QG GLU 53 far 0 76 0 - 9.3-12.2 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 9.6-12.2 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 5 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.5-2.5 2.5=100 HB3 PRO 97 - HA GLU 54 far 2 89 3 - 3.2-4.2 QB GLU 99 - HA GLU 54 far 0 63 0 - 6.2-7.7 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 7.5-8.5 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 8.3-9.4 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 5 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.0-2.2 2188=99, 2192/3.0=42, 2190/2183=27, 6.2/2117=12...(8) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 5.9-6.9 HB VAL 119 - HA GLU 354 far 0 99 0 - 6.4-9.6 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 7.4-8.9 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.5-2.5 2.5=100 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 3.9-4.8 QA GLY 128 - QB GLU 354 far 0 99 0 - 5.3-18.2 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 5.4-15.9 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 6.6-7.7 QA GLY 128 - QB GLU 54 far 0 99 0 - 7.3-22.6 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 6.2-7.5 HB VAL 119 - QB GLU 354 far 0 99 0 - 7.7-10.7 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.6-4.8 HA THR 56 - QB ALA 55 far 0 68 0 - 3.8-3.8 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 0 out of 3 assignments used, quality = 0.00: * HB THR 56 + HA THR 56 far 0 100 0 - 2.8-3.0 HA ALA 55 + HA THR 56 far 0 97 0 - 4.7-4.7 HA ALA 61 + HA THR 56 far 0 68 0 - 6.9-8.3 Violated in 20 structures by 0.56 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.3-3.0 704=100, 818/3.0=37, 827/3.6=30, ~2119=19...(13) Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.8-3.0 3.0=100 HA GLU 53 - HB THR 56 far 0 83 0 - 3.9-5.2 HA ALA 55 - HB THR 56 far 0 68 0 - 5.6-5.8 HA ALA 117 - HB THR 356 far 0 96 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 4.7-5.6 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.8-8.2 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 8.3-8.8 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 7 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 4.9-5.5 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.5-6.9 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 7.0-7.6 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 8.1-8.5 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 8.6-9.3 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 - HA PRO 358 far 0 100 0 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 4.7-5.6 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 11 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 3.4-4.8 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.9-6.6 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 6.4-7.1 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 7.0-8.6 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 8.3-8.8 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.6-9.3 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 9.2-10.6 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 9.4-10.5 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 9.7-10.8 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 5.0-6.3 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 5.6-6.4 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 7.1-7.8 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 7.2-7.9 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.9-9.0 HB VAL 119 - HB2 PRO 58 far 0 98 0 - 8.1-9.4 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 4.9-5.5 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 5 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 3.4-4.8 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 7.6-9.6 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 8.0-9.1 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 9.5-10.8 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): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 5.6-6.6 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.0-6.9 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 7.4-9.4 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 7.5-8.3 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.7-10.3 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 9.0-10.2 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 2 out of 9 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.5-2.5 2.5=100 HB2 PRO 112 + HA GLN 359 OK 75 96 93 85 2.5-3.3 1519=39, 4210/4214=37, 881/877=30, 3792/2196=15...(9) HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.5-6.1 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 8.3-9.5 QB GLU 114 - HA GLN 359 far 0 100 0 - 8.3-8.6 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 8.9-9.6 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.6-12.1 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.8-11.9 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 10.0-10.3 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 3.3-3.4 3.7=100 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 6.8-11.9 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.5-2.5 2.5=100 HA PRO 112 + QB GLN 359 OK 60 73 100 81 1.5-2.0 ~1519=24, 484=20, 2204/2.5=20, 2203/2.5=19...(12) HA ALA 115 - QB GLN 359 far 0 85 0 - 4.2-4.6 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.1-6.6 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.7-9.7 HA GLN 105 - QB GLN 359 far 0 87 0 - 9.2-10.5 HA GLN 91 - QB GLN 359 far 0 93 0 - 9.2-9.7 QA GLY 127 - QB GLN 359 far 0 96 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.1 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.3-8.8 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): 2 out of 16 assignments used, quality = 0.95: QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 * HB2 GLU 60 + HA GLU 60 OK 45 100 45 99 2.5-3.0 3.0=88, 2250/3.0=40, 138/2227=40, 2249/3.6=25...(15) QB GLN 59 - HA GLU 60 far 0 90 0 - 3.8-3.9 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 4.1-4.8 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.2-6.0 QB GLU 85 - HA GLU 367 far 0 91 0 - 4.5-7.3 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.3-7.6 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.7-7.6 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.9-7.7 QB GLU 114 - HA GLU 360 far 0 96 0 - 7.2-7.7 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.9-10.6 HG3 MET 83 - HA GLU 367 far 0 61 0 - 8.2-12.1 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 9.0-10.8 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.7-12.8 QG GLU 90 - HA GLU 367 far 0 81 0 - 9.9-12.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.95: * HG2 GLU 60 + HA GLU 60 OK 95 100 95 100 2.2-3.6 2227=100, 138/3.0=67, 1.8/2226=40, 860/3.0=40...(13) HG2 GLU 85 - HA GLU 367 far 0 78 0 - 5.8-9.3 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.4-8.4 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 8.4-9.6 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 8.5-10.6 Violated in 2 structures by 0.01 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.5-3.0 3.0=96, 3.0/2250=43, 2227/138=43, 3.6/2249=27...(15) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 3.3-4.0 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 4.8-6.3 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.3-7.6 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.7-7.6 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.0-8.5 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.79: * HG2 GLU 60 + HB2 GLU 60 OK 79 100 85 93 2.3-3.0 3.0=76, 2227/3.0=34, 2231/2236=22, 2245/2250=20...(9) HG2 GLU 85 - QB GLU 367 far 0 86 0 - 4.4-9.1 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 6.4-9.3 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.7-7.6 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 7.0-10.4 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.5-11.7 HG2 GLU 114 - HB2 GLU 360 far 0 90 0 - 8.7-11.5 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 9.9-11.3 Violated in 5 structures by 0.04 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 11 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.9-9.2 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 7.3-8.2 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.6-8.7 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 8.0-9.0 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.2-10.9 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 9.0-10.1 QB ALA 61 - HA ALA 361 far 0 100 0 - 9.2-10.3 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.5-11.0 HG LEU 96 - HA ARG 108 far 0 57 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 0 68 0 - 4.3-5.8 HA ALA 61 - QB ALA 361 far 0 100 0 - 9.2-10.3 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.7-3.0 2.9=100 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 4.8-6.4 QB LEU 84 - HA LEU 362 far 0 100 0 - 9.0-12.0 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.3-13.9 HG LEU 89 - HA LEU 362 far 0 81 0 - 9.5-11.9 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 7 assignments used, quality = 0.99: * HG LEU 62 + HA LEU 62 OK 93 100 95 98 2.2-3.5 2.1/778=54, 4.3=50, 2.1/147=48, 2300/3.0=24...(17) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-2.9 2.9=100 HG LEU 62 - HA LEU 362 far 0 100 0 - 3.9-6.9 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.2-9.6 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.6-9.5 QB ALA 115 - HA LEU 62 far 0 96 0 - 9.0-9.4 HB3 LEU 93 - HA LEU 45 far 0 54 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.1-3.7 3.9=100 QD1 LEU 62 + HA LEU 362 OK 79 100 80 99 2.5-5.1 2271/2.9=37, 2273/2.9=37, 889/3.0=31, 2279/3.7=26...(23) Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.92: * QD2 LEU 62 + HA LEU 62 OK 90 100 90 100 1.5-3.6 779=73, 2.1/778=58, 2.1/145=37, 4209/4.9=28...(23) QD2 LEU 62 + HA LEU 362 OK 27 100 28 97 2.9-6.2 780/2.9=26, 779=23, 2284/2.9=23, 2.1/146=22...(25) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 3.8-4.3 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.7-3.0 2.9=100 HA LEU 62 - HB2 LEU 362 far 0 100 0 - 4.8-6.4 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 5.9-6.8 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 7.0-7.8 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.2-9.2 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 7.6-8.6 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 8.1-9.2 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 8.2-9.2 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 8.4-10.7 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.9-9.8 HA2 GLY 94 - HB2 LEU 362 far 0 73 0 - 8.9-10.1 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 9.3-9.9 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 9.7-11.0 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): 3 out of 7 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 85 100 88 97 2.3-3.0 3.0=90, 145/3.0=20, ~4304=16, ~778=16...(11) HG LEU 62 + HB2 LEU 362 OK 36 100 40 90 1.6-4.8 2.1/780=21, 2.1/2273=21, 2283/1.8=15, 2281=14...(24) QB ALA 115 - HB2 LEU 362 far 0 96 0 - 6.5-7.7 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 8.9-9.3 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 9.4-11.0 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 100 100 100 100 1.4-2.7 2273=48, 2271/1.8=41, 2.1/780=36, 2196/2198=27...(31) 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 2.3-3.1 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 100 100 100 100 1.7-3.8 780=48, 4214/2198=44, 2.1/2273=38, 2284/1.8=36...(29) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.4-12.3 QB ALA 117 - HA ALA 363 far 0 65 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 - QB ALA 117 far 1 55 3 - 2.6-3.1 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-3.7 HA GLU 85 - QB ALA 363 far 0 63 0 - 5.7-7.7 HA GLU 114 - QB ALA 363 far 0 93 0 - 5.8-6.2 HA TYR 52 - QB ALA 63 far 0 100 0 - 6.9-7.4 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 7.3-7.9 HA TYR 52 - QB ALA 417 far 0 64 0 - 8.4-9.4 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.5-8.9 HA ALA 63 - QB ALA 417 far 0 64 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 3 60 5 - 3.1-5.5 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.2-7.0 HB2 LEU 89 - HA GLN 364 far 0 89 0 - 6.3-10.4 HB VAL 119 - HA TYR 352 far 0 62 0 - 7.3-9.9 QG GLU 54 - HA TYR 52 far 0 53 0 - 7.5-7.8 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.7-8.2 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 8.0-8.9 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 8.4-12.6 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 8.9-10.5 HB VAL 119 - HA TYR 52 far 0 62 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.78 A increased from 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.1-3.7 3.7=100 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 7.5-9.9 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.0-8.8 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 8.3-9.2 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 5 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.6-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.1-5.5 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.6-6.2 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 8.2-9.4 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.4-10.2 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.6-7.9 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 9.3-10.6 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 8.2-12.6 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 9.4-11.3 HB3 LEU 93 - HA LEU 65 far 0 83 0 - 9.6-11.5 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 9.8-12.2 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.98: * HG LEU 65 + HA LEU 65 OK 98 100 98 100 3.6-3.9 3.7=100 QD2 LEU 68 - HA LEU 65 far 0 98 0 - 4.4-6.0 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 4.5-7.5 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 6.2-8.3 HG LEU 65 - HA LEU 365 far 0 100 0 - 9.4-11.6 Violated in 4 structures by 0.02 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.4-4.1 4.0=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 4.9-8.4 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 6.5-9.4 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 6.9-9.0 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 7.1-9.5 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 7.2-8.5 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.4-11.1 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.82: * QD2 LEU 65 + HA LEU 65 OK 82 100 83 100 3.0-4.1 793=96, 2408/3.0=47, 2404/2386=35, 947/3.6=34...(19) QD2 LEU 65 - HA LEU 365 far 0 100 0 - 7.1-8.5 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 7.5-10.0 Violated in 4 structures by 0.10 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-2.7 3.0=100 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 7.8-10.4 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.4-10.1 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 8.5-11.2 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.8-13.1 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 9.2-11.7 HB3 LEU 65 - HB2 LEU 365 far 0 100 0 - 9.3-11.2 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 6 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-2.6 3.0=100 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 5.2-7.5 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.1-7.6 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 6.5-8.3 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 8.1-10.1 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 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 5.0-9.0 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 5.9-7.1 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 6.8-9.2 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 7.3-9.8 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 8.3-10.4 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 8.5-10.4 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.9-11.7 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 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 65 - HB2 LEU 365 far 0 100 0 - 6.5-8.0 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.7 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 8.0-9.2 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 8.7-10.3 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.0-9.8 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.2-10.0 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 9.3-11.2 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 6 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 365 far 2 76 3 - 3.8-7.0 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 5.2-7.4 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.2-8.0 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-2.5 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 7 93 8 - 3.7-7.7 QD1 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.1-7.3 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 5.8-8.9 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 7.0-9.8 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 7.5-9.7 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 8.0-9.6 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-2.6 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.4-7.0 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 7.4-9.9 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 8 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 5.0-7.7 QB ARG 66 - HA ARG 366 far 0 100 0 - 5.7-7.2 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 6.7-9.2 QB ARG 66 - HA GLU 413 far 0 58 0 - 7.0-9.1 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 7.4-8.2 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 8.7-10.9 HG LEU 96 - HA GLU 113 far 0 50 0 - 9.3-11.9 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 13 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.8-3.5 3.4=100 QG ARG 66 - HA GLU 413 far 0 58 0 - 6.1-8.7 QG ARG 66 - HA ARG 366 far 0 100 0 - 6.4-9.1 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.9-10.0 QB ALA 95 - HA GLU 113 far 0 40 0 - 8.0-8.5 QB ALA 95 - HA GLU 413 far 0 40 0 - 8.2-8.7 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.3-11.7 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.1-10.2 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.4-10.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 9.6-12.4 QG ARG 48 - HA ARG 366 far 0 65 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-4.7 5.3=70, 940/3.0=67, 1.8/1292=65, 949/3.6=53...(14) HA CYS 69 - HA ARG 66 far 0 65 0 - 4.9-6.4 HD2 ARG 66 - HA ARG 366 far 0 100 0 - 5.4-10.8 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 5.9-10.0 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.8-7.2 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 8.4-10.3 HA CYS 69 - HA ARG 366 far 0 65 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 4.6-7.0 HA LEU 62 - QB ARG 66 far 0 85 0 - 5.1-6.8 HA ARG 66 - QB ARG 366 far 0 100 0 - 5.7-7.2 HA LEU 62 - QB ARG 366 far 0 85 0 - 6.9-9.4 HA GLU 113 - QB ARG 366 far 0 100 0 - 7.0-9.1 HA LYS 80 - QB ARG 366 far 0 97 0 - 7.5-9.5 HA2 GLY 110 - QB ARG 366 far 0 85 0 - 9.7-12.0 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 9.9-11.3 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 11 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 QG ARG 66 - QB ARG 366 far 0 100 0 - 6.5-9.1 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.5-8.9 QG ARG 48 - QB ARG 366 far 0 65 0 - 7.7-10.9 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.9-8.9 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.7-10.3 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.9-11.8 QG ARG 74 - QB ARG 66 far 0 100 0 - 8.9-12.5 QG ARG 74 - QB ARG 366 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HD2 ARG 66 - QB ARG 366 far 0 100 0 - 5.5-10.7 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 5.9-8.0 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.5-7.6 HA CYS 69 - QB ARG 366 far 0 65 0 - 7.7-9.4 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.73 A increased from 3.32 A): 2 out of 6 assignments used, quality = 0.89: HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.3-3.7 3.7=100 * HG2 GLU 67 + HA GLU 67 OK 62 100 63 100 3.6-4.2 4.1=76, 1.8/191=71, 950/3.0=54, 2477/3.6=35...(9) HG2 GLU 85 - HA GLU 367 far 0 90 0 - 5.8-9.3 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.4-8.4 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 8.4-9.6 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.82 A increased from 3.60 A): 1 out of 12 assignments used, quality = 1.00: * HG3 GLU 67 + HA GLU 67 OK 100 100 100 100 2.9-3.9 1364=85, 2468/3.0=49, 1.8/190=36, ~950=36...(11) HG3 GLU 113 - HA GLU 360 far 0 47 0 - 4.8-6.7 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 5.2-7.0 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 6.4-9.8 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 6.5-9.4 HB2 LEU 89 - HA GLU 367 far 0 96 0 - 6.6-9.8 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.1-8.7 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.1-8.3 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 7.4-8.4 HB VAL 119 - HA GLU 360 far 0 78 0 - 8.1-10.7 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 9.2-11.6 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.5-12.0 Violated in 2 structures by 0.01 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 71 - HA LEU 68 far 14 78 18 - 3.1-6.0 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.3-6.5 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 2.5-3.6 3.7=100 HB2 GLU 81 - HA LEU 368 far 0 68 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.1-3.9 3.9=97, 2.1/809=91, 971/2.9=61, ~970=32...(10) Violated in 3 structures by 0.01 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.8-2.9 809=100, 2.1/195=49, 970/2.9=36, ~971=23...(11) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.8-9.4 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 4 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 6 83 8 - 4.4-8.4 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 8.3-12.6 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.8-12.1 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 2.2-3.0 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 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 5.3-8.8 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.3-7.5 HG2 MET 83 - HA CYS 69 far 0 99 0 - 7.4-11.3 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-2.9 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.2-8.9 HD2 ARG 66 - HB2 CYS 369 far 0 65 0 - 6.7-11.0 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 7.9-11.2 HB3 CYS 69 - HB2 CYS 369 far 0 100 0 - 8.7-13.1 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 8.8-12.4 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 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 5.4-9.7 HD2 ARG 66 - HB3 CYS 369 far 0 65 0 - 6.5-10.8 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.4-9.0 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.2-10.1 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.8-10.4 HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 - HA ARG 370 far 5 99 5 - 2.5-5.0 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.4-6.9 QB GLU 76 - HA ARG 370 far 0 96 0 - 5.8-9.3 QG PRO 75 - HA ARG 70 far 0 99 0 - 6.3-8.4 QB GLN 82 - HA ARG 370 far 0 83 0 - 9.1-11.0 QB GLU 76 - HA ARG 70 far 0 96 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.91: * HG3 ARG 70 + HA ARG 70 OK 91 100 93 99 2.2-3.8 3.9=83, 3.0/214=40, 2603/3.0=40, ~989=28...(10) HG3 ARG 70 - HA ARG 370 far 0 100 0 - 4.4-8.4 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.4-8.8 HB3 ARG 78 - HA ARG 370 far 0 100 0 - 8.9-11.6 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 9.2-11.0 Violated in 3 structures by 0.04 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.65 A increased from 3.72 A): 1 out of 4 assignments used, quality = 0.92: * HD2 ARG 70 + HA ARG 70 OK 92 100 93 100 1.9-4.7 3.0/213=81, 5.2=74, 1.8/1188=45, ~989=39...(10) HD2 ARG 70 - HA ARG 370 far 13 100 13 - 4.1-8.0 HA LEU 73 - HA ARG 70 far 0 99 0 - 5.1-6.1 HA LEU 73 - HA ARG 370 far 0 99 0 - 6.7-8.5 Violated in 4 structures by 0.03 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 70 - QB ARG 370 far 0 100 0 - 4.4-6.9 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 10 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 70 - QB ARG 370 far 0 100 0 - 5.0-9.4 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.7-7.7 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 7.7-9.6 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.9-9.0 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 8.2-10.1 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.0-10.0 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.6-10.7 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 11 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 85 - HA GLN 82 far 0 45 0 - 3.5-5.1 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.7-7.5 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.3-8.3 QB GLU 67 - HA GLN 382 far 0 44 0 - 6.3-10.7 HG3 MET 83 - HA GLN 371 far 0 98 0 - 6.6-10.8 QG GLU 90 - HA GLN 82 far 0 59 0 - 6.7-10.7 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.3-9.4 HG3 MET 83 - HA GLN 71 far 0 98 0 - 7.9-11.5 QB GLU 85 - HA GLN 371 far 0 87 0 - 8.6-11.6 QB GLN 71 - HA GLN 382 far 0 59 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.9-3.9 3.9=100 HA ARG 44 - HA GLN 71 far 0 65 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 5.4-8.2 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 6.5-9.7 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 8.1-11.0 HB3 SER 79 - QB GLN 371 far 0 87 0 - 8.2-12.1 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 8.9-10.1 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 8.9-11.0 HA GLN 82 - QB GLN 371 far 0 68 0 - 9.2-12.6 HA ARG 46 - QB GLN 71 far 0 100 0 - 9.8-13.5 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.9-10.7 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 5 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.8-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 6.7-9.8 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 8.2-10.7 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.2-9.3 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 2.5-2.7 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): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-2.4 3.0=100 QB PRO 40 - HA TRP 72 far 7 65 10 - 3.7-5.2 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.6-11.2 HA ARG 44 - HA TRP 72 far 0 57 0 - 8.8-10.1 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 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 21 65 73 45 3.0-4.2 220/3.9=25, 1629/2635=13, 251/5.3=10, ~10=5 HA ARG 44 - HB2 TRP 72 far 0 57 0 - 6.4-7.9 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 8.8-13.0 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.3-2.4 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 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.6 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 91 92 100 99 2.2-2.7 752/3.0=93, 998/3.6=35, 1910/4.3=33, 1920/4.1=32...(7) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 3.5-4.2 4.3=93, 1896/2.9=64, 1936/3.0=62, ~1919=44...(34) ?HB3 LEU 73 + HA LEU 73 OK 90 98 100 92 2.2-2.7 754/3.0=49, 2634/6.1=39, 1003/3.6=33, 241/2.9=28...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 6.6-8.3 QD1 LEU 89 - HA LEU 73 far 0 73 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 3.2-3.6 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 21 39 100 54 2.2-2.7 755/3.0=16, 1777/4.1=13, 283/1853=11, 1915/4.3=10...(7) QD1 LEU 73 - HA LEU 373 far 0 100 0 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.31 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 3.6-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 0 99 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 4 out of 8 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-2.6 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 91 92 100 100 2.2-2.7 3.0/752=96, 235=48, 3.6/998=38, 4.3/1910=36...(7) HD2 ARG 70 + HB2 LEU 373 OK 71 99 78 92 1.7-5.7 1783/3.1=53, 2606/4.6=30, 1899/1.8=25, ~1782=23...(12) HD2 ARG 70 +?HB3 LEU 373 OK 27 89 65 47 2.5-7.0 2606/998=23, 2599/752=14, 1914/1910=10, 1922/1920=9...(6) HD2 ARG 70 -?HB3 LEU 73 far 4 89 5 - 4.5-9.0 HD2 ARG 70 - HB2 LEU 73 far 2 99 3 - 4.6-9.5 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 7.8-9.4 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 8 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 88 92 100 96 2.2-3.0 1936/752=73, 1910=45, 2.1/1920=37, 4.3/235=31...(6) ?HB3 LEU 73 + HB2 LEU 73 OK 87 98 100 89 1.8-1.8 754/4.0=40, 236/2.9=38, 1931/3.1=28, 2634/7.3=27...(8) HG LEU 73 - HB2 LEU 373 far 0 100 0 - 4.7-6.4 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 4 out of 7 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 90 92 100 98 2.3-3.2 1928/752=82, 2.1/1910=41, 1920=39, 4.1/235=33...(8) QD1 LEU 73 + HB2 LEU 373 OK 75 100 83 91 3.0-4.3 1930/3.1=36, ~1930=19, 2.1/243=17, ~1909=17...(17) ?HB3 LEU 73 + HB2 LEU 73 OK 22 39 100 55 1.8-1.8 237/2.9=14, 1777/3.1=13, 755/4.0=13, 1915/3.0=10...(8) QD1 LEU 73 -?HB3 LEU 373 far 2 92 3 - 4.1-5.0 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-2.4 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.2-3.0 1789/752=78, 2.1/1910=44, 2.1/1920=38, 4.1/235=36...(6) QD2 LEU 73 + HB2 LEU 373 OK 75 99 80 94 3.5-4.6 1930/3.1=40, 1909/3.0=31, ~1930=23, 2.1/242=21...(19) QD2 LEU 73 -?HB3 LEU 373 poor 17 89 48 39 3.9-4.7 1930/1920=17, 1909/1910=16, 1001/998=10, 1783/239=2 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 2 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 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB ARG 70 - HA PRO 375 far 0 99 0 - 4.5-6.1 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.1-5.7 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.2-7.7 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.2-8.5 QB ARG 70 - HA PRO 75 far 0 99 0 - 8.7-10.5 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 8.8-10.5 QB GLU 76 - HA PRO 375 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 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 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 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 ARG 70 - QB PRO 375 far 2 99 3 - 2.5-4.9 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.2-4.5 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.5-8.5 QG PRO 75 - QB PRO 375 far 0 100 0 - 5.8-8.1 QB ARG 70 - QB PRO 75 far 0 99 0 - 7.2-9.3 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 7.6-10.0 QB GLU 76 - QB PRO 375 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.1-4.5 QB ARG 70 - HA GLU 376 far 0 96 0 - 6.3-9.7 QG PRO 75 - HA GLU 376 far 0 100 0 - 8.6-10.7 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.6-10.5 QB GLU 76 - HA GLU 376 far 0 100 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 76 - QB GLU 376 far 0 100 0 - 8.7-11.5 HA GLU 67 - QB GLU 376 far 0 85 0 - 9.2-12.5 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 3 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 77 - HA VAL 377 far 0 100 0 - 4.3-7.6 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.5-10.4 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 6 assignments used, quality = 0.99: * QG1 VAL 77 + HA VAL 77 OK 93 100 95 98 2.4-3.1 672=86, 1028/2.9=36, 2764/3.6=29, ~1737=18...(11) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.1-3.1 3.2=84, 2.1/672=58, 1737/2.9=31, 1738/3.6=28...(13) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 3.6-5.3 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 4.5-7.7 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.1-3.1 3.2=84, 2.1/672=58, 1737/2.9=35, 1738/3.6=32...(13) QG1 VAL 77 + HA VAL 77 OK 82 89 95 97 2.4-3.1 3.2=84, 1028/2.9=38, 2764/3.6=26, ~1737=18...(11) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 3.6-5.3 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 4.5-7.7 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB VAL 377 far 0 100 0 - 4.3-7.6 HA SER 79 - HB VAL 77 far 0 83 0 - 7.2-9.4 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 6 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 QG1 VAL 77 - HB VAL 377 lone 0 100 23 0 1.9-4.6 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 3.2-6.8 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 6 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 QG1 VAL 77 - HB VAL 377 poor 20 89 23 - 1.9-4.6 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 3.2-6.8 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.98: * HG2 ARG 78 + HA ARG 78 OK 98 100 100 98 2.2-3.6 3.8=82, 2830/3.6=35, 3.0/273=35, ~2831=26...(11) QE MET 83 - HA ARG 78 far 2 100 3 - 3.6-4.8 QD LYS 80 - HA ARG 78 far 0 65 0 - 5.2-7.8 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 5.9-8.1 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 8.0-9.7 QB LEU 84 - HA ARG 78 far 0 95 0 - 8.7-11.6 HG2 ARG 70 - HA ARG 378 far 0 73 0 - 8.8-13.6 Violated in 2 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 2.1-4.4 3.0/272=87, 5.4=72, 2835/2.9=56, 2839/3.6=50...(8) HE2 LYS 80 - HA ARG 78 far 13 87 15 - 4.6-6.6 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 2.5-4.7 5.4=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.9 2.9=100 QE MET 83 + HB2 ARG 78 OK 100 100 100 100 1.9-3.7 1645/1.8=97, 1642/3.5=49, 1647/4.1=47, 3.3/2780=33...(11) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.5-8.1 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 5.5-8.2 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 6.9-12.6 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.2-10.2 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 8.1-10.8 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-2.5 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 13 87 15 - 5.3-6.9 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 2.4-3.5 3.5=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.1-11.2 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 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.4 3.0=100 QB ARG 66 - HA LYS 380 far 0 96 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-3.6 3.7=100 QB ALA 43 - HA LYS 380 far 0 95 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.39 A increased from 3.70 A): 2 out of 8 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-4.3 4.4=100 QB LEU 84 + HA LYS 80 OK 53 93 58 98 2.3-5.6 2.3/2861=71, 3.1/2904=49, ~2860=36, ~2849=34...(10) HG2 ARG 70 - HA LYS 380 lone 3 100 25 11 2.7-6.7 2574/816=9, 1079/387=2 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.7-8.8 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.9-10.6 HG LEU 89 - HA LYS 80 far 0 97 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-4.7 727=100, 2.5/741=78, 2868/3.0=70, 1039/2.9=68...(15) HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.1-8.9 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 9.3-12.2 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 2.2-2.4 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.2-7.4 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.7-10.9 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 2.7-3.0 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 8.3-10.8 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 7 assignments used, quality = 0.99: * QD LYS 80 + HB2 LYS 80 OK 99 100 100 99 1.9-3.1 3.3=87, 2.5/2868=32, 741/3.0=32, 1040/4.0=24...(11) QB LEU 84 - HB2 LYS 80 far 0 93 0 - 3.4-6.3 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 3.9-7.4 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 8.8-10.2 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-4.5 4.8=100 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 8.6-10.7 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-2.5 3.0=100 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.5 QG PRO 75 - HA GLU 81 far 0 65 0 - 7.3-10.1 HG LEU 68 - HA GLU 381 far 0 68 0 - 8.0-13.7 QB GLU 76 - HA GLU 81 far 0 76 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.6-3.8 3.8=100 HG2 GLU 85 - HA GLU 81 far 10 65 15 - 3.9-5.5 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.0-7.0 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 6.2-6.7 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 8.3-9.4 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.4-9.5 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 8.9-10.7 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 9.1-10.6 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 9.5-22.4 HD3 PRO 98 - HB3 GLU 60 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 5.2-7.1 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 7.7-10.7 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.9-8.6 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.0-12.1 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 10.0-11.8 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.17 A increased from 2.82 A): 2 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 3.9-6.1 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.7-6.0 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 4.7-6.0 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 5.1-7.3 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.0-8.4 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 8.5-11.5 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 9.8-12.8 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.1-7.4 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 3.5-6.1 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 4.3-6.3 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 4.9-7.0 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.0-5.7 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 5.2-7.1 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.4-6.2 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 8.0-9.9 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 8.6-11.1 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 8.7-9.6 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 8.9-11.4 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 9.0-14.7 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 10.0-12.8 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 8 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.6 2.9=100 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 3.3-5.2 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 4.2-5.9 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 4.6-6.2 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.6-6.3 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 5.9-7.3 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 6.2-7.5 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 16 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 QG PRO 75 - HA GLN 371 lone 0 53 60 0 1.8-4.1 QB ARG 70 - HA GLN 71 far 0 43 0 - 3.8-4.6 QB GLU 76 - HA GLN 371 far 0 56 0 - 3.9-6.7 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.4-4.8 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 5.9-6.6 HG LEU 93 - HA LEU 89 far 0 82 0 - 6.8-9.6 QB ARG 70 - HA LEU 389 far 0 62 0 - 7.7-9.6 QB ARG 70 - HA GLN 382 far 0 83 0 - 8.0-9.3 QB ARG 70 - HA GLN 371 far 0 43 0 - 8.2-10.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 8.3-9.7 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 8.7-10.0 QB GLN 82 - HA GLN 371 far 0 59 0 - 8.8-11.1 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.8-11.6 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 9.3-12.0 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 1 out of 9 assignments used, quality = 0.92: * QG GLN 82 + HA GLN 82 OK 92 100 100 92 2.1-3.1 3.3=87, 1056/3.0=40, ~1354=7 HG3 GLN 71 - HA GLN 71 poor 16 59 28 - 2.2-3.8 HG2 GLU 81 - HA GLN 82 far 0 63 0 - 3.4-5.0 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 3.7-4.5 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.1-5.6 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 6.2-6.9 QB GLU 90 - HA GLN 82 far 0 68 0 - 8.0-10.7 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 9.0-11.5 QG GLN 82 - HA GLN 371 far 0 59 0 - 9.3-12.4 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 2 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLN 71 - QB GLN 382 far 0 68 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 2 63 3 - 3.3-4.8 QB GLU 90 - QB GLN 82 far 0 68 0 - 8.4-10.4 HG3 GLN 71 - QB GLN 382 far 0 100 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.1-7.8 HB VAL 77 - HA MET 83 far 0 60 0 - 8.3-12.5 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 4 assignments used, quality = 0.98: * HG2 MET 83 + HA MET 83 OK 98 100 98 100 2.0-3.9 3.8=100 HD3 ARG 44 - HA MET 83 far 0 95 0 - 7.0-9.2 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.9-9.8 HB2 CYS 69 - HA MET 383 far 0 99 0 - 9.6-13.6 Violated in 2 structures by 0.01 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 7.7-11.4 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.4-12.8 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.5-11.9 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; 3.14 A): 2 out of 12 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 + HA LEU 384 OK 37 97 68 56 1.7-5.5 3117/3123=28, 3114/3124=20, 2574/3.8=18, 1079/2.9=4 QE MET 83 - HA LEU 84 far 0 87 0 - 4.9-7.2 HG LEU 89 - HA LEU 84 far 0 73 0 - 5.1-9.7 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 6.4-7.7 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.8-9.0 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 7.5-11.5 QE MET 83 - HA LEU 384 far 0 87 0 - 9.6-11.3 QB LEU 84 - HA LEU 384 far 0 100 0 - 9.8-12.3 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.71 A increased from 3.30 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-3.7 3.7=100 HG LEU 87 + HA LEU 84 OK 48 97 50 99 1.9-4.5 2.1/3123=76, 2.1/3124=60, 3128=53, 3.0/3131=30...(14) HG LEU 86 - HA LEU 84 far 0 95 0 - 4.6-7.3 HG LEU 87 - HA LEU 384 far 0 97 0 - 6.7-8.9 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 7.9-10.1 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 8.9-11.4 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.1-10.7 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 9.5-12.0 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 9.7-13.4 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 9 assignments used, quality = 0.96: * QD1 LEU 84 + HA LEU 84 OK 92 100 98 94 1.8-2.7 816=69, 3025/3.0=45, ~3022=19, ~1079=18...(12) QD1 LEU 87 + HA LEU 84 OK 57 100 58 99 1.5-4.7 3123=76, 2.1/3124=40, 2.1/3128=31, 3049/8.8=31...(18) ?HB3 LEU 73 - HA LEU 84 far 2 95 3 - 2.9-6.5 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 5.2-8.0 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.6-8.3 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 6.2-9.1 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.2-9.2 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HA LYS 80 - QB LEU 84 far 3 65 5 - 2.3-5.6 HA LEU 62 - QB LEU 384 far 0 87 0 - 9.0-12.0 HA LEU 84 - QB LEU 384 far 0 100 0 - 9.8-12.3 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; 2.58 A increased from 2.43 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 87 - QB LEU 84 far 0 97 0 - 2.8-6.3 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.5-7.8 HG LEU 87 - QB LEU 384 far 0 97 0 - 7.0-9.7 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 7.2-9.5 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 8.7-11.9 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 8.8-11.6 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 9.0-12.7 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 QD1 LEU 87 - QB LEU 84 far 0 100 0 - 3.2-6.1 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 4.3-6.8 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 5.0-8.8 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 6.0-9.0 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 7.6-9.2 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 8.7-11.1 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 9 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLU 67 - HA GLU 385 far 2 100 3 - 2.2-6.0 QG GLU 90 - HA GLU 85 far 0 89 0 - 4.2-8.8 QB GLN 71 - HA GLU 385 far 0 87 0 - 7.2-11.6 HB3 GLN 64 - HA GLU 385 far 0 87 0 - 7.3-11.5 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 7.5-9.9 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.3-9.3 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.2-11.1 QB GLN 59 - HA GLU 385 far 0 95 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.89 A increased from 3.27 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 3.5-3.8 1389=100, 3037/3.0=58, ~1085=43, ~3040=25...(7) HB2 LEU 89 + HA GLU 85 OK 41 99 75 55 1.8-5.6 1888/5.4=24, ~1951=22, 7.5/3045=14, ~1088=12 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 5.2-9.2 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 8.0-12.0 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 0 out of 3 assignments used, quality = 0.00: * HG2 GLU 85 + HA GLU 85 far 0 100 0 - 3.6-4.2 HG2 GLU 67 + HA GLU 385 far 0 90 0 - 4.7-9.0 HG2 GLU 81 + HA GLU 85 far 0 65 0 - 7.8-9.5 Violated in 20 structures by 0.63 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 6.1-9.1 HA LEU 68 - QB GLU 385 far 0 99 0 - 7.6-11.3 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 5.0-9.4 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 5.2-7.6 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 8.8-11.0 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 9 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.6 2.9=100 HG3 ARG 103 + HA ARG 103 OK 28 49 60 97 2.2-4.1 3.9=54, 2.5/3552=42, 1.8/3545=33, 3562/3.0=30...(14) QB ARG 48 - HA LEU 86 far 0 87 0 - 6.2-8.7 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-7.2 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 7.2-10.8 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.0-9.5 QE MET 83 - HA LEU 86 far 0 98 0 - 8.1-9.0 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.68 A increased from 3.27 A): 2 out of 10 assignments used, quality = 0.98: * HG LEU 86 + HA LEU 86 OK 98 100 98 100 3.2-3.8 3.7=100 HG2 ARG 103 + HA ARG 103 OK 34 38 90 100 2.6-3.8 3.9=83, 1.8/3544=67, 2.5/3552=55, 235/3.0=35...(13) QB ARG 48 - HA LEU 86 far 0 76 0 - 6.2-8.7 HG LEU 87 - HA LEU 86 far 0 100 0 - 6.4-7.0 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.9-7.6 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.9-8.4 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.0-9.4 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 8.3-15.3 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.5-12.5 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 10.0-12.8 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 3.9-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.68 A increased from 3.10 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 3.2-3.7 4.0=78, 3077/3.0=58, 2.1/830=51, 1105/3.6=43...(14) QD1 LEU 122 - HA ARG 103 poor 16 49 33 - 3.5-4.6 QD2 LEU 122 - HA ARG 103 far 8 47 18 - 3.5-5.1 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-5.0 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.6-7.1 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 6.1-7.4 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.5-8.5 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.2-8.8 Violated in 4 structures by 0.01 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.6 2.9=100 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 3.11 A increased from 2.76 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 5.9-7.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.7-9.2 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 8.2-9.9 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 8.6-10.6 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.3-8.6 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.1-12.3 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.7-3.0 3.0=100 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.4-6.4 HB2 LEU 87 - HA LEU 387 far 0 100 0 - 7.1-8.8 HB VAL 88 - HA LEU 387 far 0 100 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.97: * HG LEU 87 + HA LEU 87 OK 97 100 98 100 2.2-3.6 3.7=87, 2.1/847=61, 2.1/348=59, 3100/2.9=46...(13) HG LEU 86 - HA LEU 87 poor 20 100 20 - 3.4-5.3 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 5.0-7.3 HG LEU 87 - HA LEU 387 far 0 100 0 - 6.1-7.7 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.1-8.9 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.2-9.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.3-8.2 HG LEU 84 - HA LEU 387 far 0 97 0 - 8.3-12.1 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 9.6-11.8 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 9.9-11.9 Violated in 1 structures by 0.01 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.6-3.1 4.0=88, 2.1/347=76, 2.1/847=71, 1104/2.9=56...(14) ?HB3 LEU 73 - HA LEU 87 far 17 95 18 - 3.5-4.9 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 4.6-7.3 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 4.8-6.5 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.2-6.8 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 5.7-8.3 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.1-7.9 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 7.0-8.4 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 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.8-3.8 4.0=100 ?HB3 LEU 73 + HA LEU 87 OK 27 100 30 90 3.5-4.9 204/120=75, 1933/348=54, 3127/347=18 QD2 LEU 87 - HA LEU 387 poor 12 100 28 44 3.4-4.8 4227/121=25, 4224/4.3=15, 3109/4.1=12 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.6-8.7 HG LEU 65 - HA LEU 387 far 0 76 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 7.1-8.8 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 8 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.4-6.7 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 4.8-5.7 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 5.9-8.3 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.2-7.5 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 6.6-8.0 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 8.3-11.1 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 4.0-5.3 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 4.5-7.9 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 4.6-7.4 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 4.8-6.7 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 5.2-7.0 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.1=100 QD2 LEU 87 - HB2 LEU 387 far 0 100 0 - 4.2-5.3 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 5.5-8.8 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 far 0 100 0 - 4.9-5.5 HB VAL 88 - HA VAL 388 far 0 100 0 - 6.6-8.3 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-2.7 3.2=100 QG2 VAL 88 - HA VAL 388 far 0 100 0 - 4.4-5.4 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 3 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 3.0=100 HA VAL 88 - HB VAL 388 far 0 100 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 388 lone 0 100 28 0 3.1-4.7 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.3-14.9 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 85 - HA GLN 82 poor 8 80 30 35 3.1-4.9 3037/385=25, 5.8/381=13 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.6-8.2 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 6.0-8.0 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.6-9.5 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 8.2-10.3 HG3 GLU 67 - HA GLN 382 far 0 75 0 - 8.8-14.0 HG3 GLU 67 - HA LEU 389 far 0 96 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-3.7 2.1/856=89, 4.3=73, 1145/3.6=41, 3187/3.0=37...(7) QB LEU 84 - HA GLN 82 far 0 54 0 - 5.4-6.5 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.2-9.9 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.3-8.3 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 6.6-8.5 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.7-9.0 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 7.2-10.9 QD LYS 80 - HA GLN 82 far 0 77 0 - 7.7-8.5 HG2 ARG 70 - HA LEU 389 far 0 95 0 - 8.2-12.7 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 8.8-10.5 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-3.9 3.8=100 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 5.7-8.2 QD2 LEU 93 - HA LEU 89 far 0 87 0 - 6.9-7.8 HG LEU 73 - HA GLN 82 far 0 54 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.7-2.3 856=100, 2.1/363=51, 3198/3.0=41, ~3196=20...(6) QD1 LEU 65 - HA LEU 389 far 0 90 0 - 5.2-7.7 QD1 LEU 65 - HA LEU 89 far 0 90 0 - 5.6-7.6 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.8-7.2 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.4-9.7 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 6.7-9.1 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 7.0-7.7 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.3-10.0 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.6-9.5 HA LEU 65 - HB2 LEU 389 far 0 87 0 - 8.9-12.8 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 9.1-10.4 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 9.9-11.7 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 6 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 4.5-8.5 HG2 ARG 70 - HB2 LEU 389 far 0 95 0 - 7.7-12.8 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 8.7-11.1 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 9.1-12.5 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 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 7.5-9.4 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 7 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.5-8.0 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 5.9-9.5 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 6.6-10.1 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 6.8-8.9 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 8.5-12.5 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 3 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 7.4-8.4 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.6 3.4=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 5.9-8.0 QB GLN 59 - HA GLU 390 far 0 57 0 - 7.8-8.3 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 7 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 2 89 3 - 4.0-7.2 QB GLU 114 - QB GLU 90 far 0 68 0 - 8.8-9.8 QB GLN 59 - QB GLU 390 far 0 57 0 - 8.8-9.4 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 9.3-11.5 QB GLU 67 - QB GLU 390 far 0 87 0 - 9.3-10.9 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.2 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.6-4.1 3.9=100 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.8-7.3 QB ARG 66 - HA GLN 391 far 0 76 0 - 7.4-9.1 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.0-10.2 HG LEU 87 - HA GLN 91 far 0 60 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.2 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 4.5-4.6 5.6=69, 3230/3218=47, ~413=42, ~420=41...(10) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.9-8.0 HB3 SER 111 - QB GLN 91 far 0 73 0 - 8.1-9.2 HA GLN 59 - QB GLN 391 far 0 93 0 - 8.2-8.9 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 4.7-5.5 QB ARG 66 - QB GLN 391 far 0 76 0 - 4.8-6.4 HG LEU 87 - QB GLN 91 far 0 60 0 - 6.0-7.5 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.3-7.6 HG LEU 87 - QB GLN 391 far 0 60 0 - 8.5-10.1 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 9.0-9.8 HG2 GLN 91 - QB GLN 391 far 0 100 0 - 9.3-10.3 HG LEU 84 - QB GLN 391 far 0 85 0 - 9.6-13.8 HG LEU 84 - QB GLN 91 far 0 85 0 - 9.9-11.6 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 4 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 7.3-10.6 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 8.1-10.7 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 84 95 100 89 2.4-3.2 ~144=46, 685/1.8=33, 3746/3238=29, 108/2.4=27...(6) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.7-5.8 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 6.3-6.8 HA PHE 92 - HB2 PHE 392 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 4.9-6.1 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.6-8.6 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 8.1-8.6 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.5 874=92, 2.1/881=82, ~3271=37, ~3294=31...(14) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 5.9-7.1 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.5-3.8 3.9=100 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 5.8-7.3 HB3 LEU 96 - HA LEU 93 far 0 92 0 - 6.0-6.8 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.2-7.0 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 8.2-9.1 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 1.7-2.0 881=100, 2.1/389=51, 3294/2.9=39, 3253/2.9=35...(16) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.5-5.7 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.7-9.0 HA LEU 45 - HB2 LEU 93 far 0 97 0 - 9.3-11.3 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 2.2-2.8 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.0-9.2 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 2.1-2.6 3.1=100 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 5.6-7.7 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 7.5-9.0 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 7.8-9.1 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 0 87 0 - 5.2-8.8 QD1 LEU 45 - HB2 LEU 93 far 0 78 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - HA ALA 395 far 0 100 0 - 6.0-6.5 QG ARG 48 - HA ALA 95 far 0 99 0 - 8.5-11.0 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 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 6.0-6.5 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 - 4.7-5.8 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.7-8.1 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 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 6.5-8.7 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.8-7.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.3-9.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.3-8.5 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.3-21.1 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.3 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.8-6.6 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 5.9-6.9 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 6.9-9.0 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.0-21.7 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.5-10.0 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.6-6.0 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.6-7.4 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.6-5.7 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.8-6.6 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.3-9.4 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.2-9.9 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 8 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 - 4.3-6.8 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 5.8-9.8 QG GLN 105 - HB VAL 104 far 0 74 0 - 6.0-7.2 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 6.3-7.7 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.7-9.6 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 9.0-10.4 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 4.05 A increased from 3.81 A): 1 out of 3 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 - 5.8-7.1 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 3.5-16.1 QG PRO 126 - HA GLU 99 far 0 78 0 - 5.4-16.5 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.1-9.4 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.7-6.7 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.7-7.0 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.2-8.5 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.5-8.7 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 4 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-3.3 1411=100, 243/3.6=39, 1192/3.0=30, 1613/2034=19...(8) HG3 GLU 60 - HA PHE 50 far 0 72 0 - 5.1-8.3 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 5.3-18.6 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.7-5.3 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 6 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 - 6.2-16.2 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 6.4-8.0 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 7.9-21.4 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 8.4-11.0 QG GLU 99 - QB GLU 399 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.5-2.7 3.0=100 HG2 ARG 103 + HA ILE 100 OK 53 87 63 97 2.2-4.6 3548=58, 2.9/3455=55, 2.5/3461=48, 1.8/3549=44...(9) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 4.4-8.0 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.3-11.1 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-2.2 3.2=90, 1674/3.0=37, 3.2/424=37, 3.2/3482=32...(24) QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.8-5.3 QD1 ILE 100 - HA ILE 100 far 0 83 0 - 4.1-4.2 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.6-6.3 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.7-3.9 3.9=100 HB3 LEU 122 - HA ILE 100 poor 19 99 30 65 2.5-5.2 3.1/4005=54, 3.1/425=15, 1611/422=10, ~431=1 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 3.4-3.6 2734=87, 1.8/3482=64, 3.2/422=64, 233/3.0=61...(19) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 3 out of 5 assignments used, quality = 0.91: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.0-2.2 3.2=90, 3.2/424=37, 232/3.0=32, 3.2/3482=32...(24) QD1 LEU 122 + HA ILE 100 OK 31 97 50 63 1.8-3.9 4005=41, 3543/3455=11, 3994/3496=11, 726/737=7...(8) QD2 LEU 122 + HA ILE 100 OK 28 96 45 65 1.8-5.7 2.1/4005=39, 4008/3461=16, 4036/3549=13, 4038/3548=8...(8) QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.8-5.3 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 4.1-4.2 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 2.5-2.7 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): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 2.4-2.6 3.2=78, 3488/3495=21, 3472/3464=19, 2728/3459=19...(16) QQG VAL 104 - HB ILE 100 far 6 63 10 - 2.7-4.3 HB3 LEU 96 - HB ILE 100 far 0 83 0 - 3.9-4.7 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 7.0-8.0 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.5 2.9=100 HB3 LEU 122 - HB ILE 100 far 2 99 3 - 3.3-6.6 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 2.9=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 6 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.4-2.6 631=85, 3488/3495=26, 3472/3464=23, 2728/3459=22...(16) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 122 - HB ILE 100 far 17 96 18 - 2.3-6.4 QQG VAL 104 - HB ILE 100 far 10 99 10 - 2.7-4.3 QD1 LEU 122 - HB ILE 100 poor 9 97 30 33 1.8-4.1 4005/3.0=30, ~425=4 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-2.6 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-2.6 4089=62, 1.8/656=59, 4105/2.9=30, ~437=28...(22) QB GLU 99 - HA GLN 101 far 0 97 0 - 7.0-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.6-7.8 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 8.3-9.0 QG PRO 126 - HA GLN 101 far 0 97 0 - 9.5-16.8 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 4 assignments used, quality = 0.96: * HG2 GLN 101 + HA GLN 101 OK 96 98 98 100 2.7-2.9 656=97, 1.8/4089=68, 437/3.0=68, 3504/3501=47...(19) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.0-7.0 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 8.6-9.4 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 9.7-11.6 Violated in 1 structures by 0.01 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 6 assignments used, quality = 0.97: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 98 2.2-2.3 3.0=87, 434/3.0=34, 1194/4.5=22, 4109/1134=22...(16) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 4.4-13.7 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.0-6.8 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 8.3-8.8 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.6-9.3 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 9.1-18.0 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 far 0 60 0 - 2.8-3.5 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.5-4.0 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.6-15.4 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.5-7.9 QB ARG 70 - HA LEU 386 far 0 55 0 - 6.9-8.9 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.2-11.2 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.2-12.3 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.3-10.8 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.4-10.8 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.4-11.5 QB ARG 70 - HA LEU 86 far 0 55 0 - 9.5-11.0 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.7-10.3 QG PRO 75 - HA LEU 86 far 0 65 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.0-7.4 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.9-16.0 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.1-9.4 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.6-10.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 8.8-10.3 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 7 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=65, 3560/3.0=49, 2.5/3545=42...(15) HD2 ARG 70 - HA LEU 386 far 0 57 0 - 6.5-10.4 HA LEU 73 - HA LEU 86 far 0 65 0 - 7.6-9.4 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 8.0-10.6 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.3-13.0 QD ARG 124 - HA ARG 103 far 0 76 0 - 8.8-15.3 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.2-8.2 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.88: * HG2 ARG 103 + HB2 ARG 103 OK 88 100 100 88 2.2-2.6 2.9=68, 3545/3.0=16, ~3544=14, 5.0/3568=13...(10) HB2 LEU 122 - HB2 ARG 103 far 16 92 18 - 2.4-5.2 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.0-5.5 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.7-9.6 Violated in 1 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.7-3.4 3.3=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 7.6-12.8 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.0-6.1 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 7.0-17.2 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.3-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.2-10.2 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 1.9-2.4 2.3=100 QD1 LEU 122 + HA VAL 104 OK 40 100 85 47 1.9-3.3 726/3.0=18, 3994/3572=13, 456/3.0=9, 4007/7.3=6...(8) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 3.2-5.0 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.8-7.3 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.8 3.0=100 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 7.2-8.3 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 7.7-10.5 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.7-9.9 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.0-9.6 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.4-9.9 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 9.7-16.1 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 2 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 + HB VAL 104 OK 26 100 63 41 2.0-3.3 726/728=18, 452/3.0=12, 3994/7.3=6, 4007/7.8=5...(6) QD2 LEU 122 - HB VAL 104 far 0 100 0 - 3.8-5.6 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 4.6-6.1 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.2-6.3 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.5-8.1 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.0-8.2 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.1-8.6 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.3-10.3 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.4-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 2 97 3 - 2.5-5.6 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.6-7.7 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.7-10.5 QB GLN 59 - HA GLN 405 far 0 92 0 - 9.2-10.5 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 3 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-2.6 3.3=89, 1215/3.0=38, ~1216=25, 2.3/517=23...(8) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.0-6.9 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.4-2.5 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.5-3.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 5.7-16.8 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.4-6.0 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.0-8.9 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 9 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 107 - HA ARG 108 far 0 61 0 - 4.3-5.0 HB2 GLN 64 - HA ALA 61 far 0 84 0 - 4.7-6.8 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 7.1-8.6 HB VAL 88 - HA ALA 61 far 0 67 0 - 8.1-11.7 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 8.4-10.7 HB VAL 88 - HA ALA 361 far 0 67 0 - 8.8-10.8 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 9.3-18.9 HB VAL 119 - HA ALA 361 far 0 54 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-3.4 3.4=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 4.0-6.5 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 8.1-8.8 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.1-8.4 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 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 far 0 96 0 - 4.3-5.0 HA LEU 122 - QB GLN 107 far 0 89 0 - 7.8-10.1 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 HG3 GLN 59 - QB GLN 407 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 109 far 0 99 0 - 5.4-8.5 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.9-8.5 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 4.16 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 114 + HA PRO 109 OK 31 99 33 98 3.4-4.6 3856=77, 2.5/3867=57, 2.5/3862=54, 1282/573=40...(6) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.5-7.3 QB GLN 59 - HA PRO 409 far 0 100 0 - 7.2-8.2 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.5-9.2 QB GLU 85 - HA PRO 109 far 0 89 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 1 out of 10 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HB2 PRO 109 far 2 99 3 - 2.8-4.3 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.3-5.2 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 6.0-6.8 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.3-8.5 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 7.1-16.5 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.9-10.1 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 9.2-23.4 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 9.6-18.0 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 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 5 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 5.5-6.4 HA ARG 48 - HA3 GLY 110 far 0 92 0 - 8.2-9.9 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 8.5-10.1 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 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 - 4.7-6.1 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): 2 out of 10 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLN 59 + HA PRO 412 OK 82 96 100 86 1.5-2.0 ~1519=34, 130=26, 2.5/2204=26, 2.5/2203=21...(10) HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.4-7.9 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 6.1-6.4 QB GLU 114 - HA PRO 112 far 0 90 0 - 6.1-6.8 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 6.1-7.6 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.5-8.9 QB GLU 85 - HA PRO 112 far 0 71 0 - 8.5-10.7 QB GLU 67 - HA PRO 412 far 0 73 0 - 8.6-11.1 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 9.6-10.4 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; 3.52 A): 2 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 59 + HB2 PRO 412 OK 63 73 100 86 2.5-3.3 877/881=32, 128=30, 2195/2266=24, 1042/1.8=22...(10) HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.7-6.0 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.3-7.4 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 7.9-8.4 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.8-9.3 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 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 2.9-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 far 2 96 3 - 3.4-5.5 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.3-8.9 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 8.3-8.8 HG LEU 68 - HA GLU 413 far 0 76 0 - 9.5-12.0 HG LEU 93 - HA GLU 113 far 0 83 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 4.03 A increased from 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 3.0-3.9 3.9=100 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.9-7.2 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 7.6-10.1 HB2 MET 83 - HA ARG 366 far 0 57 0 - 7.8-10.5 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 7.9-9.9 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 9.3-11.3 HB2 MET 83 - HA ARG 66 far 0 57 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.7-3.0 1429=100, 1266/2.9=50, 3817/3.6=40, ~3851=39...(12) HG3 GLN 64 - HA GLU 413 far 0 89 0 - 4.5-6.4 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 5.7-6.3 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.9-9.3 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.4-9.7 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 7.8-9.3 QB GLU 90 - HA ARG 366 far 0 56 0 - 8.8-11.0 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 10 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.2-14.7 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.5-6.6 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 6.2-6.7 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 6.6-6.6 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.4-9.5 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 9.3-19.4 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 9.5-10.5 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.6-10.3 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 7 assignments used, quality = 0.97: * HG3 GLU 113 + HB2 GLU 113 OK 93 100 98 95 2.2-2.9 3851=86, 1267/3829=24, ~1429=18, ~492=18...(6) HG3 GLU 81 + HB2 GLU 81 OK 58 66 93 95 2.3-2.5 2.9=92, 2913/4.0=20, 1058/4.6=18 HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 6.6-11.1 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.2-9.2 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 8.2-10.3 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 9.2-10.9 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.4-12.7 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 7 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.7-2.9 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 3.9-6.1 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 5.2-7.9 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.5-8.0 HG3 GLN 71 - HB2 GLU 381 far 0 55 0 - 8.6-13.5 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 9.1-10.6 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.9-12.0 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; 3.83 A increased from 3.23 A): 1 out of 13 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 3.5-3.7 1446=100, 3864/3.0=58, 3865/3.6=44, ~3869=38...(9) HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.2-7.0 HB VAL 119 - HA TYR 352 far 0 69 0 - 7.3-9.9 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.3-8.5 QG GLU 54 - HA TYR 52 far 0 67 0 - 7.5-7.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.7-8.2 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 8.0-8.9 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.4-10.3 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 8.9-10.5 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 9.1-10.8 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 9.5-11.9 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.7-11.5 HB VAL 119 - HA TYR 52 far 0 69 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 14 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 3.8-5.4 QB GLN 59 - HA GLU 414 far 0 100 0 - 5.1-5.3 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 5.8-7.9 QB GLN 59 - HA TYR 52 far 0 68 0 - 6.4-6.8 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.5-8.0 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.5-7.4 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.9-7.5 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.3-8.2 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 8.1-8.8 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 9.2-9.5 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.6-12.2 QG GLU 90 - HA GLU 114 far 0 68 0 - 9.8-10.7 QB GLU 67 - HA GLU 414 far 0 99 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: * HG2 GLU 114 + HA GLU 114 far 0 100 0 - 3.6-4.2 HG2 GLU 60 + HA GLU 414 far 0 90 0 - 4.5-7.5 HB2 PRO 58 + HA TYR 52 far 0 68 0 - 5.0-5.6 HG2 GLU 60 + HA TYR 52 far 0 56 0 - 5.8-6.7 HB2 PRO 58 + HA TYR 352 far 0 68 0 - 7.2-8.4 HG2 GLN 101 + HA TYR 52 far 0 56 0 - 7.5-8.1 Violated in 20 structures by 0.43 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HA ALA 63 - QB GLU 414 far 0 93 0 - 8.0-9.1 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.4-6.6 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 7.4-9.6 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.8-10.2 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 9.4-10.9 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 6.0-8.5 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.7-3.8 QB ALA 55 - HA ALA 416 far 0 56 0 - 8.5-9.3 HG LEU 62 - HA ALA 416 far 0 88 0 - 8.8-11.7 HG LEU 62 - HA ALA 116 far 0 88 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.7-3.8 HA GLN 59 - QB ALA 415 far 0 85 0 - 4.3-4.5 HA LEU 89 - QB ALA 115 far 0 100 0 - 5.7-6.5 QA GLY 106 - QB ALA 115 far 0 92 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 7.7-8.1 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 9.5-10.2 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.9-10.9 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 4 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.9-7.5 QB ALA 63 - HA ALA 417 far 0 65 0 - 7.9-8.5 QB ALA 117 - HA GLU 353 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 poor 14 49 60 46 2.2-2.9 389/2.9=22, 2225=16, 3.0/863=8, 2247/3.6=6 HA THR 56 - QB ALA 417 far 0 96 0 - 4.9-6.6 HA GLU 60 - QB ALA 417 far 0 87 0 - 5.9-6.5 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.4-8.1 HA THR 56 - QB ALA 63 far 0 57 0 - 7.5-8.3 HA ALA 117 - QB ALA 363 far 0 64 0 - 7.9-8.5 HA GLU 53 - QB ALA 417 far 0 99 0 - 9.8-11.1 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 6 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.2-8.7 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.4-7.4 QB GLN 59 - HA LEU 418 far 0 97 0 - 7.4-7.7 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 8.8-10.5 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-2.4 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.4-3.6 2.1/887=88, 888=81, 3912/3.0=57, ~1305=32...(9) HG LEU 122 + HA LEU 118 OK 31 100 38 83 3.1-4.7 4004=47, 4017/3.0=39, 1318/619=32, 4002/5.3=23 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.5-8.8 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.8-13.0 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 118 + HA LEU 118 OK 87 89 100 98 2.0-2.2 887=89, 2.1/888=39, 3916/3.0=35, ~3912=18...(10) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 3.7-4.0 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.0-2.2 887=100, 1305/3.0=42, 2.1/888=39, ~3912=18...(10) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 3.7-4.0 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.8-7.0 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.8-8.1 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 7.2-8.4 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; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-2.5 3.0=100 HG LEU 122 - HB2 LEU 118 far 13 100 13 - 3.8-5.0 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 6.0-8.0 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.3-9.4 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.7-13.1 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.6-11.1 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.7-11.3 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 2.3-2.6 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 3.1-3.2 3.1=100 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 6.7-7.9 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.3-2.6 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.1-6.9 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 6.7-7.9 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.9-9.0 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 7 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.4 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.2-7.5 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 8.4-9.5 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 15 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 poor 9 26 35 - 2.4-5.6 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.4-7.1 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.2-7.4 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.3-7.9 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.3-8.3 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 32 100 40 79 3.0-4.7 4004/3.0=45, 4017=44, 4002/6.0=23, 1318/3909=11 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.1-7.3 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.9-12.9 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-2.3 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.3-2.5 3.1=100 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.2-9.3 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-2.3 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.7-7.3 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.2-9.3 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 5.2-6.3 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.2-7.0 QB GLN 107 - HA VAL 119 far 0 60 0 - 7.1-9.5 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.9-11.0 QG GLU 54 - HA VAL 419 far 0 99 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.1 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 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 5.2-13.0 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 5.5-12.9 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 3.6-7.2 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.4-7.0 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 GLU 125 - HA LEU 122 lone 1 100 30 3 2.1-8.2 3607/4.4=3 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.3-6.6 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.5-9.7 HB3 GLN 101 - HA LEU 122 far 0 90 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.0-3.5 4.0=68, 3991/2.9=50, ~4014=33, ~1324=32...(19) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.3-7.2 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.0-3.5 4.0=68, 3991/2.9=50, ~4014=33, ~1324=32...(19) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.3-7.2 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 3.8-5.7 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 21 87 30 80 2.7-6.1 3556/3.1=22, 3556/3.1=22, 4000/1.8=17, ~3543=17...(13) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.4-9.5 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.2-8.9 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.5 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 3.9-7.2 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.3-5.6 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.5 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 3.9-7.2 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.3-5.6 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; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 7.9-11.8 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 = 0.98: * QG ARG 124 + HA ARG 124 OK 98 100 100 98 2.1-3.3 3.4=95, 2.1/1247=42, ~4051=27, ~1338=17 Violated in 2 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-4.3 1247=100, 2.1/573=94, 4051/3.0=89, ~1338=29 QD ARG 103 - HA ARG 124 far 0 76 0 - 5.1-10.7 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 6.1-11.8 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-2.5 3.3=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 4.9-12.0 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 7.4-13.5 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 9.5-10.6 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 7 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 3.9-5.9 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.9-14.5 QB GLN 107 - HA PRO 126 far 0 95 0 - 8.0-15.8 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.2-17.3 QG GLU 125 - HA PRO 426 far 0 99 0 - 9.1-28.4 QG GLU 99 - HA PRO 426 far 0 68 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 4.6-7.1 HA GLU 54 - HA PRO 426 far 0 98 0 - 6.6-17.2 HA VAL 104 - HA PRO 126 far 0 71 0 - 7.1-15.8 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 8.6-11.8 HA PHE 47 - HB VAL 388 far 0 90 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 4.0-5.8 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 6.2-16.2 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 7.5-10.2 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 7.9-21.4 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 8.8-11.2 HG LEU 68 - HB VAL 388 far 0 54 0 - 9.3-13.4 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 9.8-18.1 HG LEU 68 - HB VAL 88 far 0 54 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 2 out of 11 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HA ARG 66 + HB VAL 388 OK 24 68 35 100 3.1-6.8 2429/2.1=70, 2430/2.1=59, ~4199=48, ~3145=48...(21) QA GLY 128 - HB2 PRO 126 far 11 90 13 - 3.6-6.1 HD3 PRO 112 - HB VAL 88 far 10 80 13 - 3.8-5.3 HA ARG 66 - HB VAL 88 far 0 68 0 - 5.2-8.0 HA ARG 48 - HB VAL 88 far 0 86 0 - 6.8-9.9 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 7.4-16.5 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.7-10.0 HA GLU 54 - HB2 PRO 426 far 0 98 0 - 8.4-19.1 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 9.3-11.6 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 9.5-11.2 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 9 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 91 98 100 93 1.9-3.0 2.3/2139=24, 1755/2.1=24, ~1758=22, 2.3/2133=21...(14) HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.4-6.7 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.0-7.4 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 6.3-8.3 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.8-8.8 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 8.5-9.7 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 8.6-10.1 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 6 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 OK 52 99 70 75 1.9-5.0 2.5/4039=36, 3555=17, 1.8/3554=16, ~2729=14...(9) HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.7-5.5 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.5-7.7 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 8.6-12.0 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-2.5 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 5.4-9.2 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.9-7.7 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 8.6-10.1 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 3.0-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.3-8.2 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.7-7.8 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.3-12.3 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 8.7-9.9 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.4-2.6 3.2=92, 3495/3488=29, 3464/3472=26, 3459/2728=26...(17) HG2 ARG 123 - QD1 ILE 100 far 15 99 15 - 2.9-6.4 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.9-7.7 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 7.5-10.6 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 8.0-9.8 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 8.2-8.9 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 9.3-10.2 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.2 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.4-6.4 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 5.7-6.7 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 8.0-8.8 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 2.5-2.6 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.4-8.0 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 = 0.97: * HA GLN 101 + HG2 GLN 101 OK 97 100 98 100 2.7-2.9 434=97, 4089/1.8=68, 3.0/437=65, 3501/3504=48...(19) HA GLN 101 - QG GLN 105 far 0 71 0 - 5.5-6.3 Violated in 1 structures by 0.01 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 4 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.1-3.1 3.2=100 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 4.5-7.7 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.1-7.8 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 3.17 A increased from 2.98 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 77 + QG1 VAL 77 OK 100 100 100 100 2.4-3.1 3.2=97, 2.9/1028=40, 265/2.1=37, 3.6/2764=32...(14) HA VAL 77 - QG1 VAL 377 far 0 100 0 - 3.6-5.3 HA SER 79 - QG1 VAL 77 far 0 83 0 - 5.9-7.9 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 6.9-9.4 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.4-10.2 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 8.4-10.2 HA SER 79 - QG1 VAL 377 far 0 83 0 - 8.6-10.5 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 9.7-12.1 Violated in 2 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.2-2.7 3.2=96, 3.0/1121=48, 3.6/1138=30, 3154/3164=25...(13) HA VAL 88 - QG2 VAL 388 far 0 100 0 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.2-3.2 3.2=100 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 5.7-6.7 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 9.9-13.4 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 9 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.4 2.3=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.8-6.1 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 4.8-6.4 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 5.4-6.1 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 6.2-6.8 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.1-7.7 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.7-8.3 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.6-12.2 HA LEU 62 - QQG VAL 104 far 0 90 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.4-2.5 3.0=100 HA PRO 112 + HB3 PHE 92 OK 76 95 95 85 3.6-4.3 ~144=46, 385/1.8=35, 108/2.4=27, ~152=23 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.9-5.9 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.2-7.1 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.7-8.3 HA PHE 92 - HB3 PHE 392 far 0 100 0 - 8.1-8.8 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.8-8.1 QB GLN 91 - HA MET 83 far 0 81 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.92: * HA THR 56 + QG2 THR 56 OK 92 100 95 97 2.3-3.0 111=81, 3.0/818=32, 3.6/827=25, ~2119=16...(13) HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.2-5.2 HA ALA 117 - QG2 THR 356 far 0 96 0 - 5.3-6.4 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.8-6.1 Violated in 1 structures by 0.01 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.9-4.7 285=100, 741/2.5=78, 3.0/2868=70, 2.9/1039=68...(15) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.5-4.2 3.7=100 Violated in 1 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 5.46 A increased from 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.0-5.3 744=100, 1.8/285=95, 2.5/741=92, 1037/2.9=80...(11) 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 2 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 3.5-4.2 3.7=100 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.8-3.6 3.7=100 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 4.7-7.4 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 8.7-11.3 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 2.2-2.4 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.2-7.4 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.4-4.3 4.4=99 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.0-5.3 731=94, 285/1.8=93, 741/2.5=90, 2.9/1037=78...(11) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 7.9-10.6 Violated in 1 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 7 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-2.9 2.9=100 HG LEU 62 + HA LEU 62 OK 76 82 95 97 2.2-3.5 4.3=49, 2.1/778=47, 2.1/779=40, 2300/3.0=24...(14) HG LEU 62 - HA LEU 362 far 0 82 0 - 3.9-6.9 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.2-9.6 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.6-9.5 QB ALA 115 - HA LEU 62 far 0 71 0 - 9.0-9.4 HB3 LEU 93 - HA LEU 45 far 0 81 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.9-3.0 3.0=100 QB ARG 48 - HA LEU 45 far 0 65 0 - 3.5-4.8 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 4.8-6.4 QB ARG 48 - HA LEU 62 far 0 47 0 - 7.4-9.6 QB LEU 84 - HA LEU 362 far 0 83 0 - 9.0-12.0 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.3-13.9 HG LEU 89 - HA LEU 362 far 0 54 0 - 9.5-11.9 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.7 758=92, 2.1/764=90, 1949/3.0=53, ~1942=41...(16) QG ARG 48 - HA LEU 45 poor 20 100 20 - 2.8-6.0 QB ALA 95 - HA LEU 62 poor 13 82 25 65 3.3-4.5 1715=27, 3310/4.9=20, 1726/3.0=16, 1725/5.8=9...(7) QG ARG 66 - HA LEU 62 far 0 54 0 - 4.7-7.7 QB ALA 95 - HA LEU 362 far 0 82 0 - 5.8-7.2 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.7 QG ARG 48 - HA LEU 62 far 0 82 0 - 6.7-9.7 QG ARG 66 - HA LEU 362 far 0 54 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.0-4.0 4.0=100 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 7.5-10.8 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 8.6-9.5 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 9.7-11.2 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 2.1-2.5 764=100, 1942/2.9=58, 2.1/758=43, 1953/3.0=32...(16) QD1 LEU 65 + HA LEU 62 OK 42 54 90 86 1.2-3.6 2368=26, 3.1/2356=26, 906/3.6=22, 2399/3.0=19...(13) QD1 LEU 65 - HA LEU 362 far 0 54 0 - 4.8-6.2 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 6.7-8.5 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 7.3-10.1 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 8.1-10.4 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 8.7-9.9 QD1 LEU 84 - HA LEU 362 far 0 78 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.7-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.9-3.0 3.0=100 HA LEU 62 - HB2 LEU 362 far 0 86 0 - 4.8-6.4 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.6-8.6 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 8.2-9.2 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 8.9-9.8 HA2 GLY 94 - HB2 LEU 362 far 0 99 0 - 8.9-10.1 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 9.3-9.9 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-2.9 2.9=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 5 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-3.7 764/2.1=92, 748=88, 3.0/1949=56, ~1942=43...(16) HA LYS 80 - QG ARG 374 far 0 32 0 - 6.1-10.5 HA LYS 80 - QG ARG 74 far 0 32 0 - 6.6-8.4 HA LEU 84 - QG ARG 74 far 0 60 0 - 7.2-9.4 HA LEU 84 - QG ARG 374 far 0 60 0 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-4.0 4.0=100 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 5.1-8.4 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 6.0-8.7 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 7.5-10.8 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 8.6-11.3 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 9.4-11.8 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 9.4-12.0 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 10 assignments used, quality = 0.98: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.1-2.5 750=56, 2.9/1942=50, 758/2.1=36, 3.0/1953=26...(15) HA LEU 84 - QD2 LEU 89 far 0 98 0 - 5.6-8.3 HA LEU 93 - QD2 LEU 89 far 0 94 0 - 6.3-7.5 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 6.7-8.5 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 8.7-9.9 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.1-10.6 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 9.3-11.1 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 9.5-11.2 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 9.8-10.8 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.5-2.8 3.0=100 HA LEU 62 - HB3 LEU 362 far 0 100 0 - 4.4-6.0 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 5.6-6.9 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.6-7.7 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 7.1-9.2 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 7.6-8.8 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 7.6-8.6 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 8.0-9.2 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 8.2-10.2 HA2 GLY 94 - HB3 LEU 362 far 0 73 0 - 8.8-11.0 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 9.1-12.0 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 9.4-10.3 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.4-10.5 HA3 GLY 94 - HB3 LEU 362 far 0 99 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-3.1 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 100 100 100 100 1.1-3.4 2273/1.8=41, 2271=37, 2.1/2284=33, 2279/3.0=25...(32) 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 13 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.5 4.3=100 HA LEU 62 + HG LEU 362 OK 30 100 30 99 3.9-6.9 146/2.1=35, 778/2279=28, 3.0/2283=24, ~2273=24...(24) HA2 GLY 94 - HG LEU 62 far 0 73 0 - 5.5-8.4 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 5.7-7.0 HA ARG 66 - HG LEU 362 far 0 85 0 - 6.3-10.2 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.6-9.0 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.7-8.6 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 6.8-9.5 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.6-9.4 HA GLU 113 - HG LEU 62 far 0 89 0 - 8.7-10.5 HA GLU 113 - HG LEU 362 far 0 89 0 - 9.0-10.4 HA2 GLY 94 - HG LEU 362 far 0 73 0 - 9.3-12.2 HA LEU 93 - HG LEU 362 far 0 60 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.85 A increased from 3.62 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-3.7 3.9=92, 147/2.1=60, 145/2.1=43, 3.0/889=31...(17) HA LEU 62 - QD1 LEU 362 far 8 100 8 - 2.5-5.1 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 4.6-7.4 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 5.0-8.8 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.1-6.1 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.4-7.1 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 5.5-8.0 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 6.4-7.7 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 6.8-8.8 HA GLU 113 - QD1 LEU 62 far 0 89 0 - 6.9-8.1 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.9-8.7 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 7.3-9.1 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 7.5-9.6 HA GLU 113 - QD1 LEU 362 far 0 89 0 - 7.6-8.4 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.0-12.0 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.55 A increased from 3.15 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.5-3.6 147=77, 778/2.1=60, 145/2.1=38, 4.9/4209=30...(25) HA LEU 62 + QD2 LEU 362 OK 32 100 33 97 2.9-6.2 3.0/780=27, 3.0/2284=23, 146/2.1=23, 147=23...(26) HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.2-5.0 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 4.6-7.2 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 5.2-8.1 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.4-6.9 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.6-7.1 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 5.6-8.1 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 6.7-7.9 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 7.1-8.3 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 8.0-9.1 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.2-10.0 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 8.3-10.7 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 8.5-10.2 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 8.9-11.1 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 9.2-10.9 Violated in 2 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.3-3.1 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 94 100 95 99 1.7-3.8 152=38, 151/2.1=31, 1.8/2284=30, 1874/2195=28...(29) HG LEU 89 - QD2 LEU 62 far 0 81 0 - 6.8-9.0 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 7.8-12.4 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.9-12.0 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 8.0-10.3 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 8.6-10.7 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 8.7-11.5 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 8.9-10.7 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 3.6-3.9 3.7=100 HA LEU 89 - HG LEU 365 far 0 87 0 - 6.3-8.3 HA LEU 89 - HG LEU 65 far 0 87 0 - 8.5-10.1 HA LEU 65 - HG LEU 365 far 0 100 0 - 9.4-11.6 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 4 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 0 100 0 - 4.8-7.0 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.4-4.1 4.0=100 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 5.2-7.7 HA LEU 89 - QD1 LEU 65 far 0 87 0 - 5.6-7.6 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 7.2-8.5 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 9.7-11.0 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.63 A increased from 3.41 A): 1 out of 6 assignments used, quality = 0.83: * HA LEU 65 + QD2 LEU 65 OK 83 100 83 100 3.0-4.1 168=100, 3.0/2408=49, 2386/2404=36, 3.6/947=35...(19) HA LEU 89 - QD2 LEU 365 far 0 87 0 - 4.9-8.0 HA LEU 89 - QD2 LEU 65 far 0 87 0 - 6.0-8.6 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 7.1-8.5 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 9.1-12.3 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 9.9-12.7 Violated in 4 structures by 0.09 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 2 83 3 - 4.5-7.4 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 7.6-12.7 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.5-3.6 3.7=100 HA2 GLY 39 + QG PRO 38 OK 36 99 38 98 3.7-4.4 3.0/2529=55, 1503/2.2=44, ~640=35, 5.7=30...(13) HA ALA 43 - HG LEU 68 far 0 83 0 - 4.4-8.1 HA ALA 42 - QG PRO 38 far 0 97 0 - 4.7-6.9 HA ALA 43 - QG PRO 38 far 0 81 0 - 6.7-9.5 HA GLU 85 - HG LEU 368 far 0 99 0 - 6.8-13.0 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.8-12.6 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 2.1-3.9 3.9=100 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.8-7.4 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 7.4-10.0 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.93: * HA LEU 68 + QD2 LEU 68 OK 93 100 98 96 1.8-2.9 196=73, 195/2.1=39, 2.9/970=28, ~971=17...(11) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 4.0-5.0 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 7.3-11.2 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.8-9.0 Violated in 1 structures by 0.01 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.72 A increased from 3.51 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.3-3.7 3.7=100 HA LYS 80 + HG LEU 84 OK 34 65 68 77 1.8-5.1 2861/2.1=35, ~2860=26, ~2849=25, 387/3022=19...(7) Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 5 assignments used, quality = 0.93: * HA LEU 84 + QD1 LEU 84 OK 88 100 98 90 1.8-2.7 318=54, 3.0/3025=41, ~3022=17, ~1079=16...(14) HA LYS 80 + QD1 LEU 84 OK 39 65 75 80 1.7-3.3 3.0/2860=23, 3.0/2849=21, 2861=20, 3.6/1046=18...(11) HA LEU 84 - QD1 LEU 384 far 0 100 0 - 8.2-10.3 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 9.5-12.4 HA LEU 62 - QD1 LEU 384 far 0 87 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.3-2.9 2.9=100 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.9-4.1 4.0=100 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 7.8-10.2 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 8.1-10.4 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.8-11.9 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; 2.87 A): 0 out of 9 assignments used, quality = 0.00: * HA LEU 86 + QD2 LEU 86 far 0 100 0 - 3.2-3.7 HA LEU 118 + QD2 LEU 122 far 0 78 0 - 3.4-5.8 HA ARG 103 + QD2 LEU 122 far 0 75 0 - 3.5-5.1 HA GLU 67 + QD2 LEU 386 far 0 78 0 - 6.0-8.2 HA PRO 98 + QD2 LEU 122 far 0 40 0 - 6.9-10.0 HA2 GLY 57 + QD2 LEU 422 far 0 62 0 - 8.0-10.4 HA GLU 67 + QD2 LEU 86 far 0 78 0 - 8.4-10.1 HA3 GLY 39 + QD2 LEU 86 far 0 81 0 - 9.7-11.8 HA GLU 76 + QD2 LEU 86 far 0 100 0 - 9.8-11.1 Violated in 20 structures by 0.44 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 9 assignments used, quality = 0.97: * HA LEU 86 + HG LEU 86 OK 95 100 95 100 3.2-3.8 3.7=95, 339/2.1=66, 3.0/3075=38, 3.6/3076=37...(12) HA ARG 103 + HG2 ARG 103 OK 36 62 58 100 2.6-3.8 3.9=78, 3544/1.8=64, 445/2.5=55, 3.0/448=48...(13) HA LEU 118 - HG2 ARG 103 far 0 65 0 - 4.9-9.7 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.6-9.1 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 7.1-9.7 HA GLU 67 - HG LEU 386 far 0 78 0 - 7.8-10.9 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.8-9.6 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.5-12.5 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 87 - HB3 LEU 387 far 0 100 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 65 - HB3 LEU 387 far 2 93 3 - 3.5-6.5 QD1 LEU 87 - HB3 LEU 387 far 0 100 0 - 3.7-6.7 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 4.0-5.6 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 4.9-7.5 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.9-6.3 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 7.9-9.0 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-2.9 3.0=100 ?HB3 LEU 73 - HA LEU 87 poor 14 36 40 - 3.5-4.9 QB GLN 91 - HA LEU 87 far 0 100 0 - 4.2-5.3 HB3 MET 83 - HA LEU 87 far 0 68 0 - 4.5-6.8 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 6.4-7.7 QB GLN 91 - HA LEU 387 far 0 100 0 - 9.5-11.0 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 2.2-3.6 3.7=100 HA LEU 87 - HG LEU 387 far 0 100 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.6-3.1 4.0=100 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 4.6-7.3 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.75 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.8-3.8 4.0=84, 347/2.1=74, 348/2.1=68, 2.9/1106=47...(10) HA LEU 87 - QD2 LEU 387 far 10 100 10 - 3.4-4.8 Violated in 1 structures by 0.00 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.5-9.0 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 9.4-11.3 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 9.5-10.4 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.2-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 7.7-9.4 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 9 assignments used, quality = 0.92: * HA LEU 89 + QD2 LEU 89 OK 92 100 100 92 1.7-2.3 365=71, 363/2.1=39, 3.0/3198=32, ~3196=15...(6) HA GLN 59 - QD2 LEU 389 far 0 83 0 - 6.5-7.5 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 6.7-9.1 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 7.1-9.5 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 7.2-8.3 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 8.8-9.5 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.4-11.1 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 9.7-11.0 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.86 A increased from 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.6-3.9 3.8=100 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 5.7-8.2 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 7.3-9.5 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 7.6-9.1 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 7.7-11.4 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 7.7-9.6 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 9.6-11.6 Violated in 2 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.7-3.7 4.3=100 HA GLN 82 - HG LEU 89 far 0 89 0 - 6.2-9.9 HA ALA 115 - HG LEU 89 far 0 100 0 - 8.5-11.9 HA LEU 65 - HG LEU 389 far 0 87 0 - 8.7-12.6 HA GLN 59 - HG LEU 389 far 0 83 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.5-8.0 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.1-7.8 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.3-8.8 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.5-9.0 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 8.0-9.2 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 8.3-9.8 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.4-6.1 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.2-9.6 HA LEU 45 - HB3 LEU 93 far 0 97 0 - 9.4-12.3 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 2.8-3.5 389=100, 881/2.1=85, ~3271=40, ~3294=34...(14) HA LEU 84 - QG PRO 75 far 0 92 0 - 4.5-7.9 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 4.6-7.1 HA LEU 84 - QG PRO 375 far 0 92 0 - 7.0-10.0 HA LEU 62 - HG LEU 93 far 0 60 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.7-8.6 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.2-11.0 HG LEU 62 - HA LEU 393 far 0 73 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.5-3.8 3.9=100 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 4.7-6.1 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 7.7-9.7 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-2.0 391=97, 389/2.1=50, 2.9/3294=39, 2.9/3253=34...(16) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.9-5.6 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.7-4.0 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.7-7.1 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.95: * HA LEU 118 + QD2 LEU 118 OK 95 100 100 95 2.0-2.2 530=78, 3.0/1305=35, 888/2.1=32, ~3912=15...(10) HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 7.1-7.9 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.4-3.6 887/2.1=94, 4.3=79, 3.0/3912=64, ~1305=38...(9) HA2 GLY 57 - HG LEU 418 far 0 90 0 - 7.1-8.3 HA ARG 103 - HG LEU 118 far 0 97 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.3-2.5 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.5 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.4-5.2 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.7 3.7=100 HA ARG 123 + HG LEU 122 OK 35 90 40 97 3.3-6.5 3.0/3989=52, 934/2.1=31, ~1301=29, ~3992=28...(13) HA GLN 107 - HG LEU 122 far 0 89 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.1-10.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 9.5-10.4 QG ARG 108 - HB3 LEU 96 far 0 90 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.6-2.9 3.0=100 HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 7.0-8.0 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 8.9-9.8 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 2.2-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.4-3.2 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 9.4-10.3 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 5 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 5.9-6.5 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.4-10.3 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 8.1-9.9 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.6-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 far 0 100 0 - 9.4-10.0 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 2.0-2.5 3.1=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 4 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 7.3-8.1 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 9.2-9.8 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-3.8 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-3.8 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.9 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 5.6-5.8 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 8.0-9.4 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.7-9.5 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.0-10.8 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.1 4.3=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 4.8-5.2 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 7.9-11.5 QB ALA 61 - HA LEU 396 far 0 85 0 - 8.1-8.8 HB3 PRO 109 - HA LEU 96 far 0 96 0 - 9.9-11.3 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 2.8-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.8-3.1 4.3=100 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 5.7-6.2 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 8.9-9.6 HA GLU 90 - HG LEU 96 far 0 60 0 - 9.7-12.5 HA GLU 114 - HG LEU 96 far 0 81 0 - 10.0-11.4 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 6 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.6-3.8 3.7=100 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 5.0-5.4 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.5-7.9 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 8.2-8.7 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 8.9-9.4 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.4-1.9 3.7=74, 3.0/1189=40, 3.8/3327=34, 3.8/3413=32...(15) HD2 PRO 58 - QD2 LEU 396 poor 18 71 25 - 3.3-3.7 HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 6.4-7.0 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 7.4-7.9 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.6-9.1 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.32 A increased from 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.6-5.8 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.9-8.5 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.0-9.3 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 6 assignments used, quality = 0.64: * HA LEU 122 + QD2 LEU 122 OK 52 100 55 94 2.0-3.5 565=46, 2.9/3991=28, 3.0/570=19, ~4014=16...(17) HA ARG 123 + QD2 LEU 122 OK 25 90 43 66 2.3-6.2 3.0/3992=16, 5.4/565=13, ~3989=13, ~1881=9...(11) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 6.1-9.7 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.3-10.2 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 8.4-10.8 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 5.7-6.9 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.6-4.7 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 7.3-8.4 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 4 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 5.1-5.8 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 7.2-7.4 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.7-7.9 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.5-9.7 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 2 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 QB PRO 75 - HA PRO 340 far 0 78 0 - 9.1-11.8 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 7 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 94 97 100 96 2.8-3.5 41/42=88, 2068/46=68 HA LEU 96 - HA PRO 58 lone 1 71 100 1 4.8-5.1 HA LEU 96 - HA PRO 358 far 0 71 0 - 7.0-7.4 HD2 PRO 58 - HA PRO 358 far 0 100 0 - 7.5-8.4 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.1-9.7 HA TYR 52 - HA PRO 358 far 0 97 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 1 out of 8 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 4.7-5.0 HA GLU 54 - HA PRO 58 far 0 90 0 - 7.0-7.9 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 7.4-8.0 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 7.8-8.4 HD3 PRO 58 - HA PRO 358 far 0 100 0 - 8.3-9.2 HA GLU 113 - HA PRO 358 far 0 89 0 - 8.4-8.9 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.6-9.1 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 17 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 3.9-22.2 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 4.3-6.4 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 5.3-24.3 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 5.8-6.6 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 5.9-7.6 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.4 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 7.6-9.0 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 7.6-10.1 HD3 PRO 58 - HG3 PRO 358 far 0 100 0 - 8.6-10.6 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 8.7-9.2 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 8.9-10.4 HD3 PRO 112 - HG3 PRO 358 far 0 98 0 - 9.0-10.8 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 9.4-21.0 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 9.5-12.4 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 10.0-11.7 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 10 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 96 - HG3 PRO 358 far 9 71 13 - 3.6-5.0 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.2-6.8 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 7.0-8.3 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 7.2-9.4 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 7.9-9.4 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.5-8.6 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.9-11.0 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.3-11.2 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 0 100 0 - 5.9-7.4 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 7.0-19.0 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD2 PRO 358 OK 39 98 40 99 3.0-4.8 2.1/1760=59, ~1758=43, ~2156=39, ~2131=27...(12) QG GLU 54 - HD2 PRO 58 far 0 100 0 - 6.4-7.3 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 7.1-7.9 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.4-9.0 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 7.5-8.0 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 9.9-11.6 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.2-9.4 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 HA GLN 71 - HA PRO 375 poor 16 81 20 - 4.1-5.9 HB3 SER 79 - HA PRO 75 far 2 100 3 - 4.5-7.7 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 + HA PRO 375 OK 68 93 78 95 2.8-9.4 4315/3007=79, 2605/5.9=29, 2590/3.6=26, 2701/2.2=22...(6) QD ARG 74 - HA PRO 375 far 11 89 13 - 4.7-8.8 QD ARG 74 - HA PRO 75 far 7 89 8 - 4.0-7.0 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 5.9-8.1 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 7.9-13.6 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 5.9-8.1 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 2 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 - 5.1-7.6 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QG PRO 75 - HD3 PRO 375 far 8 100 8 - 3.7-6.3 QB ARG 70 - HD3 PRO 375 far 7 99 8 - 3.1-5.7 QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.4-6.5 QB ARG 70 - HD3 PRO 75 far 0 99 0 - 5.6-7.8 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 7.3-8.8 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 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 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 far 0 92 0 - 4.8-6.1 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.3-11.4 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.9-10.5 HG LEU 96 - HA PRO 109 far 0 96 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 - HA PRO 112 far 0 99 0 - 4.6-4.7 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 6.7-7.4 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 6.8-8.1 HA LEU 62 - HA PRO 412 far 0 71 0 - 6.8-7.9 HA LEU 62 - HA PRO 112 far 0 71 0 - 8.1-9.0 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 8.5-8.9 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.4-11.2 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLN 64 - HA PRO 412 far 0 95 0 - 8.7-9.1 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 7 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.4-6.3 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.1-6.8 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 6.1-7.5 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.3-6.5 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.7-8.0 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 59 - HB3 PRO 412 far 2 96 3 - 3.1-3.8 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 6.4-7.1 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.2-9.8 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 7.4-8.4 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 7.7-10.3 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 7.8-10.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 7.8-8.5 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 9.1-9.8 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.6-11.1 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 59 + HB3 PRO 412 OK 57 73 100 78 2.8-3.3 486/1.8=33, 2195/2265=20, 51=19, ~484=17...(7) HA PHE 92 - HB3 PRO 112 far 0 95 0 - 4.1-4.3 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.4-7.1 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.1-7.7 HA PHE 92 - HB3 PRO 412 far 0 95 0 - 8.3-8.8 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 4.9-5.5 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.3-6.2 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 6.5-6.9 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.4-8.8 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 9.4-10.0 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 3 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 8.9-10.4 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 4.8-5.4 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 4.9-5.6 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 6.2-6.9 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.8-7.3 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 2 99 3 - 3.3-10.0 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 4.8-11.8 HB VAL 104 - HA PRO 126 far 0 90 0 - 8.1-15.4 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 8.5-20.9 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 6 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 far 0 78 0 - 4.4-14.2 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2 QB GLU 99 - HA PRO 426 far 0 78 0 - 8.9-19.1 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.4-16.2 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 9.4-18.2 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 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.4-4.8 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.7 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 7.1-16.0 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 7.9-16.8 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 0 90 0 - 3.7-7.0 HA VAL 104 - QG PRO 126 far 0 71 0 - 7.9-14.6 HA GLU 54 - QG PRO 426 far 0 98 0 - 8.0-16.8 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 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 0 87 0 - 6.4-8.1 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.6-8.0 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 6.7-7.7 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 6.9-9.0 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.4-8.1 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 9.3-11.3 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 7.7-8.2 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 8.6-9.1 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 9.8-10.7 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 6 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 QA GLY 128 - HA PRO 98 far 0 100 0 - 5.0-20.7 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 HA GLU 54 - HA PRO 98 far 0 100 0 - 8.2-9.0 QA GLY 128 - HA PRO 398 far 0 100 0 - 8.6-26.9 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 9.1-20.3 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.0-7.0 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 6.5-8.7 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.8-7.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.3-9.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.3-8.5 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.3-21.1 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 9 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 58 - HD3 PRO 397 far 0 100 0 - 6.1-7.0 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.2-6.2 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 6.8-7.8 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 8.3-9.3 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 8.5-8.9 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.6-18.4 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.9-9.8 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 97 - HD2 PRO 397 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 3 out of 6 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.4 2.5=100 HA GLU 54 + HA PRO 97 OK 72 95 93 82 4.8-5.5 6.5/2790=35, ~719=25, ~711=25, 3.4/1119=21...(8) QA GLY 128 - HA PRO 97 far 0 83 0 - 7.5-21.5 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 8.4-9.1 QA GLY 128 - HA PRO 397 far 0 83 0 - 9.1-23.9 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 6 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 101 + HA PRO 97 OK 70 78 100 89 3.9-4.1 1184/5.7=54, 3506/6.4=35, 3507/6.4=31, 3517/6.1=30 QB GLU 54 + HA PRO 97 OK 60 89 80 85 4.9-5.8 5.8/2790=42, 2.1/1119=26, ~719=24, ~711=24...(8) QB GLU 99 + HA PRO 97 OK 24 97 25 98 5.3-6.2 3.2/1190=76, ~465=51, ~3444=47, ~3445=45 HG3 GLN 101 - HA PRO 97 far 0 87 0 - 6.5-6.7 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 8.7-10.9 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 6 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 4.6-4.7 4.6=100 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.5-9.3 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 8.5-10.1 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.6-9.7 HB3 PRO 58 - HA PRO 397 far 0 71 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 + HA PRO 97 OK 50 83 100 61 4.2-4.9 7.3/2790=30, 2.1/1117=19, 3.4/1114=19, ~3399=9 QG GLU 125 - HA PRO 97 far 0 83 0 - 7.7-18.5 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 7.8-9.1 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.8-11.0 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 8.7-10.1 HB VAL 119 - HA PRO 397 far 0 93 0 - 9.3-12.2 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.98: * HD3 ARG 44 + HA ARG 44 OK 98 100 100 98 3.2-4.4 5.2=65, 1834/3.0=50, ~705=36, ~709=32...(10) HB2 CYS 69 - HA ARG 44 far 7 99 8 - 3.9-7.6 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.4-9.1 HG2 MET 83 - HA ARG 44 far 0 95 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.8-4.6 5.2=100 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.5-2.9 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 9.3-10.7 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 far 5 95 5 - 4.5-6.5 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.4 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.3-3.4 3.3=100 HA GLN 91 - QG ARG 46 far 0 97 0 - 8.9-11.0 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 1 out of 8 assignments used, quality = 0.94: * HA ARG 46 + QD ARG 46 OK 94 100 98 97 2.3-3.9 53=72, 2.9/661=57, ~664=37, ~1961=31...(6) QA GLY 127 - QD ARG 103 far 9 90 10 - 3.1-11.4 QA GLY 106 - QD ARG 103 far 7 55 13 - 3.2-6.6 HA ILE 100 - QD ARG 103 far 0 53 0 - 4.0-6.0 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.1-8.4 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.2-9.1 HA GLN 71 - QD ARG 46 far 0 100 0 - 9.3-13.6 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.5-11.0 Violated in 1 structures by 0.01 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.85: * QD ARG 48 + HA ARG 48 OK 85 100 85 100 2.2-4.5 4.3=95, 744/3.0=62, 2.5/1350=47, ~747=40...(8) Violated in 2 structures by 0.02 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.8-11.7 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 7.8-10.4 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.8-8.2 QB ALA 95 - HA ARG 48 far 0 99 0 - 7.5-8.1 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.7-8.4 HG LEU 45 - HA ARG 48 far 0 100 0 - 8.2-10.2 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.9-11.1 QG ARG 66 - HA ARG 348 far 0 65 0 - 9.6-11.7 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 3 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 6.3-8.9 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 6.8-9.7 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 3 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HA2 GLY 110 - QB ARG 48 far 0 92 0 - 6.8-9.2 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.38 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.95: * HA ARG 48 + QD ARG 48 OK 95 100 95 100 2.2-4.5 4.3=100 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 5.5-8.8 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 6.5-10.2 Violated in 2 structures by 0.01 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 4.77 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.97: * HD3 ARG 70 + HA ARG 70 OK 92 100 93 100 2.3-4.9 3.0/213=84, 1.8/214=82, 5.2=79, 273/3.6=49...(11) HD3 PRO 75 + HA ARG 370 OK 63 93 75 90 3.8-5.3 2688=73, 2678/4.0=47, 2703/319=25, 2679/1905=5 HD3 ARG 70 - HA ARG 370 far 5 100 5 - 4.6-9.1 HD3 PRO 75 - HA ARG 70 far 0 93 0 - 5.1-7.1 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.5-10.2 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; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.2-4.0 3.9=100 HA ARG 70 - HG2 ARG 370 far 0 78 0 - 4.4-8.2 Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 4.16 A increased from 3.70 A): 1 out of 13 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-4.0 3.9=100 QB LEU 84 - HA ARG 370 far 5 97 5 - 3.9-6.5 HG2 ARG 70 - HA ARG 370 far 0 100 0 - 4.4-8.2 QE MET 83 - HA ARG 70 far 0 60 0 - 5.9-7.5 QB LEU 84 - HA ARG 70 far 0 97 0 - 6.2-9.5 QE MET 83 - HA ARG 370 far 0 60 0 - 6.3-8.1 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 7.3-10.3 QD LYS 80 - HA ARG 370 far 0 100 0 - 7.5-9.6 HG LEU 89 - HA ARG 370 far 0 95 0 - 9.1-13.8 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 9.6-11.4 QD LYS 80 - HA ARG 70 far 0 100 0 - 9.9-13.1 Violated in 1 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 3 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-3.3 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.3 4.4=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.7-5.4 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; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 7.8-10.6 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 8.8-11.0 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 4 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.4-9.1 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 6.9-9.7 QD ARG 123 - HG2 ARG 423 far 0 100 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.5-8.3 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 6.1-11.5 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.6-10.0 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.79 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.7 3.7=100 HB2 LEU 122 - HA ARG 123 far 3 68 5 - 3.8-5.7 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.3-6.3 HB ILE 100 - HA ARG 123 far 0 99 0 - 4.3-6.9 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 4.4-8.9 Violated in 1 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.94: * HG3 ARG 123 + HA ARG 123 OK 94 100 95 99 2.2-3.5 4033=80, 1.8/4034=60, 2.5/1235=42, 3563/3.0=32...(11) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.6-9.3 Violated in 2 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; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.95: * HA ARG 123 + QD ARG 123 OK 95 100 95 100 2.0-4.3 4.4=87, 1232/2.5=83, 4034/2.5=76, 3.0/612=54...(12) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.3-7.5 HA ARG 123 - QD ARG 423 far 0 100 0 - 9.4-12.3 Violated in 2 structures by 0.01 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 2 76 3 - 3.3-6.8 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.4-10.8 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 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-4.3 574=94, 573/2.1=92, 3.0/4051=88, ~1338=27 Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 3 out of 4 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.0-4.3 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.8 3.8=100 HD3 PRO 75 + HA ARG 374 OK 82 89 98 95 2.1-4.3 ~313=50, ~995=41, ~2706=32, ~2684=29...(13) QD ARG 74 - HA ARG 374 poor 15 100 28 55 3.4-6.7 3.2/2651=17, 2653=13, 311/6.8=11, 2702/5.2=10...(7) Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.35 A increased from 3.15 A): 1 out of 4 assignments used, quality = 0.97: * QG ARG 74 + HA ARG 74 OK 97 100 100 97 2.2-3.4 3.4=96, ~1270=26, ~996=8, ~994=8 QG ARG 74 - HA ARG 374 poor 7 100 23 31 1.4-5.9 2.5/2651=12, 4.4/1264=7, 2654=7, 2.1/2653=5 Violated in 2 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 11 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.2 3.2=100 QE MET 83 - QD ARG 74 poor 15 73 48 44 1.8-4.9 1641=20, 996/5.1=9, 1643/7.0=8, 2660/2.1=7...(6) HG2 ARG 78 - QD ARG 74 poor 14 60 23 - 1.8-8.1 HB3 ARG 74 - QD ARG 374 far 8 100 8 - 3.2-7.0 QE MET 83 - QD ARG 374 far 0 73 0 - 5.7-8.6 HG LEU 84 - QD ARG 374 far 0 81 0 - 7.1-12.2 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 7.3-11.9 HG LEU 86 - QD ARG 74 far 0 99 0 - 7.8-12.0 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.9-12.3 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.2-10.6 HG LEU 87 - QD ARG 374 far 0 97 0 - 8.4-11.6 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.87: * HB2 ARG 74 + QD ARG 74 OK 87 100 93 94 2.0-3.2 3.2=91, ~1265=20, 3.9/994=9, 6.7/2669=7 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 4.1-7.7 Violated in 3 structures by 0.02 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-4.0 3636=91, 1.8/3635=83, 3641/3.0=67, ~3644=44 HD3 ARG 108 - HA GLN 107 far 5 61 8 - 3.2-8.0 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.8 3635=100, 1.8/1273=88, 3644/3.0=80, ~3641=53 HB2 PHE 50 + HA ALA 61 OK 55 67 100 82 2.6-3.9 4.4/71=53, ~277=50, ~869=17, 2024/7.0=6 HD2 ARG 108 - HA GLN 107 far 3 61 5 - 3.1-7.4 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.4-9.7 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.0-11.3 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 9.9-11.2 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 3 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 4.3-5.7 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.0-4.6 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.2-4.9 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.5-5.7 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.2-7.8 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.5-11.4 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.8-9.1 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 7.9-9.2 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.0-9.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.0-12.2 QB ARG 48 - HA ARG 108 far 0 85 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.7 3.4=100 QG ARG 108 - HA GLN 107 far 0 61 0 - 3.7-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.8-5.4 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.8-8.9 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.6-11.5 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.9-10.1 HB2 LEU 96 - HA ARG 108 far 0 90 0 - 9.0-11.0 QB ALA 117 - HA ALA 361 far 0 73 0 - 9.2-9.9 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.9-6.9 QB ARG 48 - QG ARG 108 far 0 85 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 3 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 - 8.8-13.6 QB GLN 91 - QG ARG 108 far 0 71 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.50 A increased from 5.19 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.7-5.3 5.3=100 HD3 PRO 112 - HD3 ARG 366 lone 7 99 38 19 3.5-7.7 1290/1.8=13, 4202/2808=6 HA LEU 62 - HD3 ARG 66 far 2 85 3 - 3.9-8.3 HA ARG 66 - HD3 ARG 366 far 0 100 0 - 5.8-11.2 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 6.2-9.5 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.1-8.9 HA LEU 62 - HD3 ARG 366 far 0 85 0 - 7.6-11.9 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 7.8-11.9 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 9.0-13.9 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-4.7 184=100, 1292/1.8=80, 3.0/940=76, 2429/3150=65...(15) HD3 PRO 112 - HD2 ARG 366 poor 17 99 45 38 4.2-7.5 470/473=31, 1289/1.8=5, 4202/2808=5 HA ARG 66 - HD2 ARG 366 far 0 100 0 - 5.4-10.8 HA LEU 62 - HD2 ARG 66 far 0 85 0 - 5.5-7.5 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 5.9-10.0 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.1-8.9 HA LEU 62 - HD2 ARG 366 far 0 85 0 - 8.1-11.5 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 9.3-12.2 HA2 GLY 110 - HD2 ARG 366 far 0 85 0 - 9.6-13.4 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 7 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 1.7-5.3 5.3=100 HD3 ARG 66 - HA ARG 366 far 0 100 0 - 5.8-11.2 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 6.2-9.5 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 7.1-9.1 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 7.5-7.9 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 7.8-10.0 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 8.8-9.7 Violated in 1 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.7-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.1 3.7=94, 2219/2.9=53, 1.8/2204=41, 4211/4214=31...(12) HG2 GLU 113 - HA GLN 359 far 0 90 0 - 6.2-6.5 HG3 GLN 59 - HA GLN 359 far 0 100 0 - 9.5-9.8 QB GLU 90 - HA ARG 46 far 0 39 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-3.0 3.0=100 QB ARG 70 - HA GLU 67 poor 18 57 33 - 2.7-4.0 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 5.2-6.1 QG PRO 75 - HA GLU 367 far 0 74 0 - 6.2-9.0 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 6.9-9.2 QB GLN 82 - HA GLU 367 far 0 89 0 - 8.2-10.9 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 9.0-11.5 QB GLU 76 - HA GLU 367 far 0 81 0 - 9.2-12.5 QB ARG 70 - HA GLU 367 far 0 57 0 - 9.2-11.4 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.73 A increased from 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.3-3.7 3.7=100 HG2 GLU 67 + HA GLU 67 OK 43 70 63 99 3.6-4.2 4.1=76, 1.8/1364=63, 950/3.0=44, ~2468=31...(9) HB2 LEU 87 - HA GLU 367 far 0 54 0 - 4.0-6.4 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.02 A increased from 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.4-3.9 3.7=100 HA PHE 50 - HG3 GLN 64 far 4 81 5 - 3.7-7.4 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.1-7.0 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 7.4-9.8 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.85 A increased from 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.1-3.7 3.7=100 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 4.1-6.0 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 5.1-5.9 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 7.8-8.7 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 8.3-9.2 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; 3.98 A increased from 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.4-3.9 3.7=100 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 4.7-5.8 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.2-9.9 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 8.7-10.9 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 9 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-2.5 3.0=86, 2335/3.7=35, 910/3.0=34, 2348/3.6=23...(12) QB GLU 67 + HA GLN 64 OK 22 85 38 68 2.1-4.4 3.3/214=29, 2.5/2454=26, 2466=23, 2.5/2453=16 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.4-3.7 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 3.8-5.4 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.5-6.9 QB GLU 85 - HA GLN 364 far 0 87 0 - 5.5-10.0 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.6-9.7 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.9-9.9 QB GLU 114 - HA GLN 364 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.4-8.4 HB2 LEU 89 - HG2 GLN 364 far 0 89 0 - 9.2-12.4 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-3.0 3.0=100 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.4-7.7 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 6.0-7.0 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.1-8.7 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 7.8-12.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 8.1-9.2 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.63: QG GLN 82 + HA GLN 82 OK 52 59 98 91 2.1-3.1 3.3=83, 1056/3.0=43, ~1354=6 * HG3 GLN 71 + HA GLN 71 OK 24 100 28 86 2.2-3.8 3.9=50, 2628/2.9=41, ~271=25, ~2624=24 QB GLU 90 - HA GLN 82 far 0 40 0 - 8.0-10.7 QG GLN 82 - HA GLN 371 far 0 100 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 2 out of 9 assignments used, quality = 0.74: HA GLN 82 + QG GLN 82 OK 65 67 100 97 2.1-3.1 3.3=92, 3.0/1056=46, ~305=12, ~1348=8 * HA GLN 71 + HG3 GLN 71 OK 25 100 28 89 2.2-3.8 3.9=56, 2.9/2628=44, ~271=27, ~2624=26 HB3 SER 79 - QG GLN 82 poor 18 86 80 27 2.0-3.8 326/2934=20, 2846/7.1=8 HD2 PRO 75 - HG3 GLN 371 far 0 81 0 - 6.8-9.7 HA GLN 71 - QG GLN 382 far 0 100 0 - 9.3-12.4 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 9.3-11.8 HB3 SER 79 - HG3 GLN 371 far 0 87 0 - 9.5-14.4 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 9.9-13.2 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 4.02 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.9-3.9 3.9=100 HD2 PRO 75 - HG2 GLN 371 far 0 81 0 - 7.5-9.9 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 5 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 - 4.1-6.0 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 5.3-8.6 HB2 LEU 89 - HG2 GLU 367 far 0 96 0 - 6.7-11.6 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 4 85 5 - 2.8-4.6 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 5.0-9.4 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.7-8.1 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 8.0-10.3 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-4.2 4.1=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.7-10.6 HA LEU 86 - HG2 GLU 367 far 0 78 0 - 9.4-13.0 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 3 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.9-3.9 191=100, 3.0/2468=55, ~950=41, ~2472=39...(12) HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.5-12.0 HA LEU 86 - HG3 GLU 367 far 0 78 0 - 9.8-12.7 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 10 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.5-3.0 3.0=96, 3.0/2250=41, 135/138=38, 3.6/2249=26...(15) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 3.3-4.0 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 4.8-6.3 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.3-7.6 HA LEU 86 - QB GLU 367 far 0 78 0 - 6.4-9.4 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.7-7.6 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.0-8.5 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.9-10.6 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.86 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.7-3.9 3.8=100 HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.4-7.3 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 9.0-11.6 Violated in 1 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.65 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.33: HB2 PHE 92 + HA LEU 89 OK 33 56 98 62 4.0-4.7 4.0/2935=48, 1158/6.9=26 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.9-6.3 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.6-14.6 Violated in 3 structures by 0.01 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; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 100 100 99 3.5-3.8 4.0=92, 3.0/3037=58, ~1085=43, ~3040=25...(7) HA ALA 63 - HG3 GLU 385 far 0 63 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 4.22 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.6-4.2 4.0=100 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 7.8-9.5 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 9.2-12.1 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 7.1-14.0 HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 7.3-10.6 HD2 ARG 70 + HG2 GLN 391 far 0 87 0 - 8.2-12.9 Violated in 20 structures by 3.21 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.6-4.1 3.9=100 HA PHE 92 + HG2 GLN 91 OK 69 76 100 91 2.7-4.5 3230/3213=47, 6.6=42, 1407/1.8=34, 380/2.5=31...(6) HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.4-8.9 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 7.3-9.4 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.0-9.9 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 9.2-11.5 HA PHE 92 - HG2 GLN 391 far 0 76 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 8.3-9.8 Violated in 20 structures by 3.72 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.6-4.1 3.9=100 HA PHE 92 + HG3 GLN 91 OK 75 76 100 99 2.7-4.4 2289/4208=79, 3230/3215=49, 6.6=41, 6.3/1155=35...(8) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.8-8.9 HA GLN 59 - HG3 GLN 391 far 0 93 0 - 7.3-9.2 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 9.1-10.0 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 9.3-11.5 HA PHE 92 - HG3 GLN 391 far 0 76 0 - 9.4-10.5 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 + HA GLN 91 far 0 99 0 - 7.8-9.1 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 8.8-9.5 Violated in 20 structures by 2.36 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 5 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.6-3.3 416=97, 3.6/243=38, 3.0/1192=29, 2034/1613=19...(10) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.8-6.5 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 5.1-8.3 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.2-8.0 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASP 120 + HA GLN 101 far 0 78 0 - 9.5-11.8 Violated in 20 structures by 5.31 A. Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.6 3.3=100 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.0-5.0 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.0-6.9 QA GLY 127 - QG GLN 105 far 0 99 0 - 7.4-18.3 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 8.1-8.5 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 8.7-9.4 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 8.9-9.6 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.0-18.9 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 9.0-9.7 HB3 SER 111 - QG GLN 105 far 0 83 0 - 9.6-11.8 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 2.1-3.4 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 4.0-6.5 HA LEU 122 - QG GLN 107 far 0 89 0 - 6.7-9.4 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.7-3.0 492=99, 2.9/1266=50, 3.6/3817=40, ~3851=39...(11) HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.4-4.9 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 7.6-8.1 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 7.8-9.3 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 3.0-3.9 3.9=100 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.1-6.3 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 7.7-9.4 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 7.9-9.9 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 8.4-10.7 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 8 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-2.4 3.0=100 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.6-6.0 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 6.9-8.4 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.1-7.4 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 8.7-9.6 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 9.4-11.6 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.8-10.7 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.31 A increased from 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.6-4.2 4.0=100 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.70 A increased from 3.48 A): 1 out of 7 assignments used, quality = 0.99: * HA GLU 114 + HG3 GLU 114 OK 99 100 100 99 3.5-3.7 502=90, 3.0/3864=54, 3.6/3865=40, ~3869=35...(9) HD2 PRO 58 - QG GLU 54 far 0 99 0 - 6.4-7.3 HA LEU 96 - QG GLU 54 far 0 79 0 - 7.0-8.0 HA TYR 52 - QG GLU 54 far 0 92 0 - 7.5-7.8 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 7.7-9.2 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 9.2-11.6 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 9.9-11.6 Violated in 2 structures by 0.01 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.4-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 7.2-15.4 QG GLU 125 - HA GLU 425 far 0 100 0 - 9.6-27.2 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 5.8-12.6 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.4-9.4 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 9.1-18.4 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 6 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~1553=9 QB GLU 99 - HA GLU 125 far 5 95 5 - 2.8-12.7 QB GLU 99 - HA GLU 425 far 0 95 0 - 8.9-17.3 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 9.1-18.1 HB2 GLN 101 - HA GLU 125 far 0 100 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 6.2-11.3 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 8.1-8.5 HA GLU 125 - HB2 GLN 101 far 0 84 0 - 9.4-17.8 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HA ASP 120 - QG GLU 125 far 2 68 3 - 4.3-10.7 HA GLU 125 - QG GLU 425 far 0 100 0 - 9.6-27.2 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 5 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-2.3 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 5.1-6.5 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 6.4-7.8 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 8.7-11.3 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 21 64 55 58 2.7-4.0 2591/3.2=19, 2481/2098=18, 2596/2.5=16, 196/3.3=14...(6) HA THR 56 - HB2 GLU 53 far 0 83 0 - 3.9-5.0 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 5.9-6.5 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 7.8-10.0 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.5-9.8 HA GLU 67 - QB ARG 370 far 0 64 0 - 9.2-11.4 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 5 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-2.3 3.0=100 HB ILE 100 - HA ALA 117 far 0 70 0 - 8.4-9.4 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 8.7-11.3 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.9-10.0 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.1-2.2 1521=95, 1497/3.0=24, 2.0/1522=22, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 1.9-3.5 1530=83, 1521/3.0=82, 1497/1.8=74, ~1498=44...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=99, 1498/1.8=97, ~1497=83, ~1475=81...(10) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-6.9 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 6.9-11.9 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 - 5.0-9.4 Violated in 20 structures by 4.02 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 117 + HB3 ASP 120 far 5 97 5 - 3.2-4.5 HA2 GLY 57 + HB3 ASP 420 far 2 76 3 - 3.4-5.7 HA THR 56 + HB3 ASP 420 far 0 78 0 - 4.9-7.1 HA GLU 53 + HB3 ASP 420 far 0 100 0 - 7.7-9.7 HA GLU 60 + HB3 ASP 420 far 0 99 0 - 9.2-10.9 Violated in 20 structures by 0.35 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 119 + HB3 ASP 120 far 12 81 15 - 3.8-7.2 HG2 PRO 58 + HB3 ASP 420 far 0 96 0 - 5.8-9.1 QG GLU 54 + HB3 ASP 420 far 0 92 0 - 6.1-7.9 Violated in 18 structures by 1.31 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 117 + HB3 ASP 120 far 0 100 0 - 4.5-5.7 Violated in 20 structures by 1.15 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.88: QG2 VAL 119 + HB3 ASP 120 OK 88 96 93 99 2.5-5.0 1761/3.0=72, 1491/1.8=68, 806/1494=68, 6.3/1493=35...(8) Violated in 2 structures by 0.05 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 + HB2 ASP 120 far 5 90 5 - 3.8-6.2 HG2 PRO 58 + HB2 ASP 420 far 0 99 0 - 5.9-8.8 QG GLU 54 + HB2 ASP 420 far 0 97 0 - 6.0-8.2 HG2 PRO 97 + HB2 ASP 120 far 0 57 0 - 9.6-12.0 Violated in 19 structures by 1.17 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.50 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 117 + HB2 ASP 120 OK 97 100 98 100 4.2-5.5 2.1/3900=97, ~3899=73, 1320/1495=68, 7.4/1491=34 Violated in 0 structures by 0.00 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 0.91: QG2 VAL 119 + HB2 ASP 120 OK 91 96 95 100 2.6-5.3 1488/1.8=90, 3957=85, 1761/3.0=81, 4.1/1496=79...(9) Violated in 3 structures by 0.01 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 4.34 A increased from 3.66 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.8-4.3 3900=97, 3899/1.8=69, 3905/1496=61, 2.1/1490=47 HA2 GLY 57 - HB2 ASP 420 lone 0 76 48 0 3.3-5.5 HA THR 56 - HB2 ASP 420 far 0 78 0 - 5.2-7.0 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 7.5-9.8 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.96: H GLY 121 + HB3 ASP 120 OK 96 100 98 99 2.3-3.9 1495/1.8=74, 4.3=71, 597/1494=57, 592/1323=29...(9) H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.5-16.6 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.6-11.7 H ALA 115 - HB3 ASP 120 far 0 78 0 - 10.0-11.3 Violated in 2 structures by 0.01 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.63 A increased from 3.22 A): 1 out of 2 assignments used, quality = 0.99: H ASP 120 + HB3 ASP 120 OK 99 99 100 100 2.3-3.5 804/1.8=85, 4.0=75, 597/1493=49, 806/1488=32...(10) H ALA 55 - HB3 ASP 420 far 0 100 0 - 5.0-6.7 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 98 99 2.3-3.8 1493/1.8=75, 4.3=72, 597/1496=60, 1320/1490=23...(10) H GLY 128 - HB2 ASP 120 far 0 60 0 - 7.4-16.0 H ALA 115 - HB2 ASP 120 far 0 78 0 - 9.1-10.8 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.1-2.9 804=65, 1494/1.8=62, 597/1495=39, 3905/1492=28...(11) H ALA 55 - HB2 ASP 420 far 0 100 0 - 4.8-7.1 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 1.9-2.9 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=58...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.3 2.0/1497=87, ~1476=61, ~1530=59, ~1475=58...(9) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.8 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.4-10.4 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 2.0-3.1 1555=96, 1.8/1556=79, 1506/1.8=70, ~1505=46...(13) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.07 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.96: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.0 2.3/1556=99, 2.3/1501=98, ~1505=77, ~1506=76...(15) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 38 + HA2 GLY 39 OK 100 100 100 100 3.9-4.9 5.4=76, ~2529=54, 1509/1.8=47, ~640=47...(12) HB2 GLU 41 - HA2 GLY 39 far 0 68 0 - 5.8-7.5 Violated in 1 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 5.48 A increased from 4.38 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 42 + HA2 GLY 39 OK 100 100 100 100 4.4-5.3 1510/1.8=82, 646/3.0=77, 1517/5.4=55, 1526/5.7=52...(9) Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-3.1 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(13) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 2.0-3.2 1554=98, 1501/1.8=74, 1.8/1505=73, ~1556=52...(12) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.9 2.9/1505=91, 2.9/1506=91, 1511/1.8=77, 5.5=75...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 7.4-8.9 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 5.14 A increased from 4.84 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.2-5.1 2.3/1505=98, 2.3/1506=98, ~1556=82, 1502/1.8=79...(13) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.6-6.0 Violated in 1 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 5.02 A increased from 4.46 A): 2 out of 3 assignments used, quality = 0.98: HB3 PRO 38 + HA3 GLY 39 OK 95 100 95 100 4.1-4.8 1503/1.8=82, 5.4=81, ~2529=56, ~640=49...(12) HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.6-5.0 2.3/1505=97, 2.3/1506=97, ~1556=80, 1.8/1508=78...(12) HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 5.46 A increased from 4.60 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 42 + HA3 GLY 39 OK 100 100 100 100 4.4-5.2 1504/1.8=82, 646/3.0=76, 1517/5.4=54, 1526/5.7=52...(10) 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 4.6-4.8 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(14) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 7.4-8.8 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 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 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.91: QB ALA 42 + HB2 PRO 38 OK 91 99 100 92 3.1-4.3 1526/2.2=69, 646/3.9=46, 1510/5.4=29, 1504/5.4=29 Violated in 3 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.41 A increased from 3.21 A): 1 out of 7 assignments used, quality = 0.46: HA GLN 59 + HB2 PRO 412 OK 46 70 100 66 2.5-3.3 2195/2266=21, 128=21, ~484=13, ~130=11...(8) QD PRO 38 - HB3 PRO 38 far 0 97 0 - 3.5-3.5 HA LEU 89 - HB2 PRO 112 far 0 87 0 - 4.3-5.3 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.3-7.4 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.3-8.5 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 7.7-8.4 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.1-2.2 1475=100, 3.0/1497=25, 1522/2.0=24, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 4.0-4.1 1521/2.0=100, 5.2=54, ~1497=43, ~1476=41...(10) Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.0-11.1 HA LEU 87 - HG LEU 68 far 0 61 0 - 9.5-11.6 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 - 3.4-5.8 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 poor 18 97 38 48 1.9-5.8 2451/2.1=13, ~2457=13, ~2458=11, 2476/2528=9...(6) HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.6-6.0 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.59 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 42 + QG PRO 38 OK 93 100 100 93 2.4-4.4 1517/2.2=76, 646/2529=42, 1510/5.7=31, 1504/5.7=31 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.5-10.6 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 2.3-3.0 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.6-8.5 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 8.1-10.9 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.3-11.9 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.4-10.3 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 43 + HG LEU 68 far 0 99 0 - 4.1-6.6 QG ARG 66 + HG LEU 68 far 0 79 0 - 5.3-8.8 QB ALA 43 + QG PRO 38 far 0 100 0 - 5.5-8.0 QG ARG 48 + HG LEU 68 far 0 98 0 - 6.7-10.8 HG LEU 45 + HG LEU 68 far 0 99 0 - 7.1-12.9 HG LEU 45 + QG PRO 38 far 0 100 0 - 7.6-11.6 QB ALA 95 + HG LEU 68 far 0 99 0 - 10.0-12.2 Violated in 20 structures by 1.05 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.9 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=67...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.5 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(7) Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 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 2.6-3.3 5.0=85, 2529/2.0=74, 643/1476=49, 642/4.4=48...(9) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 far 0 60 0 - 5.7-7.1 QB PRO 75 - QB PRO 340 far 0 76 0 - 7.4-9.8 QG GLU 90 - QB PRO 40 far 0 63 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 4.3-5.5 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 5.8-9.1 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.4-8.5 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 2 73 3 - 3.6-4.9 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.4-9.6 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 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 2.8-4.9 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.5-6.6 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 7.9-11.1 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.8-10.2 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 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 7.4-8.9 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 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 5 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 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 - 5.1-23.4 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 5.6-6.7 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 6.1-24.5 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 8.7-9.7 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HD3 PRO 40 far 0 99 0 - 5.4-7.2 HB2 ASP 37 + HD3 PRO 40 far 0 76 0 - 5.5-7.6 HD3 ARG 78 + HD3 PRO 40 far 0 100 0 - 7.6-13.1 Violated in 20 structures by 1.23 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.4-8.3 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 9.3-12.9 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: HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 5.0-7.1 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 6.2-7.6 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 6.4-6.9 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 7.0-13.0 Violated in 20 structures by 1.14 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 10 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 - HD2 PRO 126 poor 19 48 55 70 1.9-4.9 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 QG GLU 54 - HD3 PRO 98 far 4 85 5 - 3.3-4.7 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.2-5.3 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 7.1-19.2 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 7.2-16.2 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.9-8.4 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 8.7-12.7 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.3-17.3 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.0-3.2 1506=99, 1.8/1501=75, 1505/1.8=73, ~1556=52...(12) 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 2.0-3.1 1501=100, 1556/1.8=80, 1.8/1554=72, ~1505=47...(14) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.5-8.6 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 99 2.4-2.8 3.7=65, 1501/1.8=62, 1.8/1505=50, ~1506=39...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.8-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.8-8.7 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 8.6-9.6 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-3.1 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(13) HA GLU 53 + HD3 PRO 98 OK 42 87 100 49 2.7-3.1 3.3/2085=23, ~2790=21, 3.6/719=16 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.9-11.8 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 9.2-9.8 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 = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.7-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(11) H LEU 73 - HD3 PRO 40 far 0 93 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.99 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.6-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.7-3.9 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H ARG 124 - HD2 PRO 126 far 2 48 5 - 4.0-7.4 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.5-11.4 H VAL 104 - HD2 PRO 126 far 0 68 0 - 8.0-15.9 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.6-11.1 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 5.27 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.8-5.0 4.8=100 H GLN 105 - HD2 PRO 126 far 0 72 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 4.0-4.2 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.0-8.7 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 4 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 0 58 0 - 7.1-7.3 H SER 79 + HG3 PRO 40 far 0 57 0 - 8.7-12.4 H GLY 127 + HG3 PRO 98 far 0 47 0 - 8.8-23.6 H GLY 127 + HG3 PRO 398 far 0 47 0 - 9.7-24.7 Violated in 20 structures by 2.60 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 5 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.6-2.8 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H ALA 115 - HG2 PRO 358 far 0 83 0 - 7.4-9.1 H GLY 121 - HG2 PRO 358 far 0 99 0 - 7.7-9.2 H LEU 73 - HG2 PRO 40 far 0 68 0 - 8.3-9.6 H VAL 104 - HG2 PRO 358 far 0 99 0 - 8.6-9.4 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 3 assignments used, quality = 0.94: HD1 TRP 72 + QB PRO 40 OK 94 99 100 94 2.1-2.4 222/2.2=68, 220=43, 52/5.1=38, 1651/1629=29...(6) HZ PHE 47 - QB PRO 40 far 0 100 0 - 8.5-10.0 H LEU 86 - QB PRO 40 far 0 99 0 - 8.6-11.1 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 3.3-3.5 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.5 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.7-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.97: H ARG 46 + HA ALA 43 OK 97 100 100 97 3.6-4.0 664/1584=49, 127/3.6=40, 661/1580=39, 665/1875=34...(10) H ARG 46 - HA ALA 42 far 0 95 0 - 4.9-5.7 Violated in 1 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.8 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 - HA ALA 42 far 0 83 0 - 3.5-3.6 H ALA 42 - HA ALA 43 far 0 100 0 - 5.2-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 6.2-8.8 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.95: H LEU 45 + HA ALA 43 OK 79 87 95 96 3.9-4.2 126/1576=52, 124/3.6=51, 4.0/1875=31, 682/1580=28...(10) H LEU 45 + HA ALA 42 OK 75 79 100 95 3.5-3.9 680=59, 685/1583=54, 4.4/1581=49, 130/5.4=24...(6) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.86: 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 46 66 70 99 4.1-4.6 121/3.6=64, 579/2.9=58, 716/5.0=45, 160/5.4=37...(9) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.77: QD ARG 46 + HA ALA 43 OK 77 84 98 94 1.9-4.2 2.2/1584=60, 661/1576=46, 694/3.0=41, 1797/4.5=23...(7) QD ARG 46 - HA ALA 42 far 5 92 5 - 4.3-5.1 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 45 + HA ALA 42 OK 93 94 100 99 2.5-3.6 1948=98, 3.1/1583=52, 688/680=24, 6.8/1579=6 QD1 LEU 45 - HA ALA 43 far 0 99 0 - 5.3-5.9 Violated in 1 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.10 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 68 + HA ALA 43 OK 95 100 100 96 4.0-5.0 2504/2.1=92, 2532/1576=44 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.74: HB2 LEU 45 + HA ALA 42 OK 74 95 100 78 2.7-3.6 3.1/1948=55, 685/680=33, 1875/5.4=23, 7.3/1579=5 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.3-4.7 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.3-8.6 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.8-9.4 QB LEU 84 - HA ALA 343 far 0 100 0 - 9.8-13.0 Violated in 1 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 4.47 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.91: QB ARG 46 + HA ALA 43 OK 91 99 95 97 3.5-4.5 2.2/1580=69, 664/1576=67, ~1653=32, ~694=32...(6) QB ARG 46 - HA ALA 42 far 0 93 0 - 6.3-7.2 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.9-12.5 Violated in 1 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 7 assignments used, quality = 0.47: HG2 GLU 41 + HA ALA 42 OK 47 66 100 71 3.2-4.4 ~701=41, 7.1=32, 734/6.2=26 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 5.1-6.7 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.0-7.4 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.8-7.9 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 8.1-10.0 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.4-8.8 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.80 A increased from 4.27 A): 1 out of 5 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 4.2-4.7 1219/513=73, 1211/2.9=65, 4.7/1587=63, 3583/3.6=62...(15) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.6-6.6 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 5.8-7.9 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.4-7.7 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.88: QB GLN 105 + HA ALA 102 OK 88 99 98 91 2.5-3.4 1216/513=43, 2.1/1588=35, 4.0/496=28, 4.7/1586=24...(8) HG2 PRO 109 - HA ALA 102 far 0 89 0 - 7.6-10.5 QG PRO 126 - HA ALA 102 far 0 81 0 - 7.8-18.2 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.9-8.7 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.90 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.68: QG GLN 105 + HA ALA 102 OK 68 76 90 100 4.1-5.1 2.1/1587=98, 2.3/496=77, 1215/513=62, 2.3/497=60...(7) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.0-6.1 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.8-6.6 Violated in 2 structures by 0.02 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.2-9.3 Violated in 20 structures by 4.95 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.5-4.8 496=99, 4.0/1587=75, 2.3/1588=73, 1.7/497=64...(8) Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.5-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.8 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.9-5.6 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 3.5-4.1 513=98, 1216/1587=77, 495/3.6=58, 1218/2.1=56...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.78 A increased from 4.50 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.5-4.8 4209=87, 4215/4145=84, 4216/4146=79, 4.4/882=71...(10) QD2 LEU 62 - QB ALA 361 far 7 100 8 - 4.6-6.1 Violated in 1 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + QB ALA 61 OK 84 87 98 99 1.9-4.4 2.1/4209=79, 4.4/882=64, 3.9/1603=42, 6.0=42...(12) QD1 LEU 62 + QB ALA 361 OK 52 87 65 92 2.6-5.1 889/882=33, 2260/4209=20, 2196/6.7=18, 2273/5.8=17...(16) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 + QB ALA 61 poor 19 96 20 - 4.0-6.7 QD2 LEU 65 + QB ALA 361 far 0 96 0 - 6.1-8.9 Violated in 15 structures by 0.95 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 61 far 0 100 0 - 4.0-6.3 QD1 LEU 65 + QB ALA 361 far 0 100 0 - 6.2-7.8 QD2 LEU 89 + QB ALA 361 far 0 93 0 - 7.8-9.0 QD2 LEU 89 + QB ALA 61 far 0 93 0 - 8.7-9.9 QD1 LEU 87 + QB ALA 61 far 0 96 0 - 9.4-11.6 Violated in 20 structures by 0.92 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 65 + QB ALA 61 far 0 83 0 - 5.0-6.7 QG2 VAL 119 + QB ALA 361 far 0 93 0 - 6.3-6.9 QG2 VAL 119 + QB ALA 61 far 0 93 0 - 7.2-8.0 HG LEU 65 + QB ALA 361 far 0 83 0 - 8.5-9.9 QD2 LEU 68 + QB ALA 61 far 0 60 0 - 8.7-10.1 QD2 LEU 87 + QB ALA 361 far 0 100 0 - 8.9-10.3 QD2 LEU 87 + QB ALA 61 far 0 100 0 - 9.6-10.6 Violated in 20 structures by 0.95 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 4.21 A increased from 3.54 A): 1 out of 6 assignments used, quality = 0.93: QG2 THR 56 + QB ALA 61 OK 93 93 100 99 2.3-4.1 1768=71, 894/2.9=56, 1776/1671=40, 248/1665=37...(10) HB3 LEU 62 - QB ALA 61 far 0 89 0 - 4.9-5.1 HB3 LEU 62 - QB ALA 361 far 0 89 0 - 5.0-7.6 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.1-7.1 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 8.5-10.3 QG2 THR 56 - QB ALA 361 far 0 93 0 - 8.9-10.4 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 4 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 0 87 0 - 6.6-7.3 QB ALA 115 + QB ALA 361 far 0 87 0 - 7.1-7.5 QB ALA 55 + QB ALA 61 far 0 97 0 - 7.3-8.7 QB ALA 102 + QB ALA 61 far 0 76 0 - 9.6-10.1 Violated in 20 structures by 2.66 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.67: QB TYR 52 + QB ALA 61 OK 67 68 100 99 1.7-2.3 2.1/1665=92, 4.0/1672=62, ~870=39, 7.5/277=25 QB TYR 52 - QB ALA 361 far 0 68 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 2 out of 13 assignments used, quality = 0.85: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.9-4.0 3.0/882=84, 4.9=66, 3.9/4209=52, ~177=37...(11) HA3 GLY 94 + QB ALA 61 OK 23 93 55 45 4.0-4.7 461/1185=29, 4.9/3310=17, 7.9/1604=6 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 5.5-5.9 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.6-6.1 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.7-7.2 HA LEU 62 - QB ALA 361 far 0 81 0 - 6.8-8.9 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.6-8.7 HA GLU 54 - QB ALA 61 far 0 60 0 - 7.7-8.5 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 8.1-9.0 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.1-9.0 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 8.6-9.4 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.8-10.3 HA2 GLY 110 - QB ALA 61 far 0 89 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.90: HA GLN 59 + QB ALA 61 OK 79 96 83 100 4.1-4.6 877/882=75, 111/158=63, 3.6/1671=58, 5.3/1605=45...(14) HA PHE 92 + QB ALA 61 OK 54 71 98 79 3.1-4.4 2289/4209=59, 2291/7.0=23, 3232/3310=15, 2290/6.0=15...(6) HA GLN 59 - QB ALA 361 far 0 96 0 - 5.9-6.8 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.1-6.8 HA GLN 91 - QB ALA 61 far 0 100 0 - 6.6-7.4 HA PRO 112 - QB ALA 61 far 0 96 0 - 6.9-7.9 HA PHE 92 - QB ALA 361 far 0 71 0 - 7.3-8.4 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.9-10.7 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 2 assignments used, quality = 0.84: HA PRO 58 + QB ALA 61 OK 84 100 100 84 2.7-3.1 872/2.9=37, 42/1665=27, 110/158=26, 875/882=23...(8) HA PRO 58 - QB ALA 361 far 0 100 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 61 far 0 63 0 - 4.4-6.6 HB VAL 88 + QB ALA 61 far 0 100 0 - 6.5-9.3 HB VAL 88 + QB ALA 361 far 0 100 0 - 6.8-8.7 QG GLU 99 + QB ALA 61 far 0 96 0 - 8.2-10.4 Violated in 20 structures by 1.40 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLU 60 + QB ALA 61 far 0 92 0 - 3.9-5.1 QG GLU 53 + QB ALA 61 far 0 96 0 - 4.0-4.8 HB3 GLN 64 + QB ALA 61 far 0 100 0 - 7.3-8.6 HB2 LEU 68 + QB ALA 61 far 0 78 0 - 8.8-11.3 QB GLU 67 + QB ALA 61 far 0 85 0 - 9.0-11.0 QG GLU 90 + QB ALA 61 far 0 100 0 - 9.5-10.6 QB GLU 114 + QB ALA 361 far 0 65 0 - 9.8-10.3 Violated in 20 structures by 0.43 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.5-6.4 HG3 PRO 58 + QB ALA 361 far 0 65 0 - 6.3-7.1 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 8.1-9.6 Violated in 20 structures by 1.38 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 4.2-4.8 Violated in 20 structures by 1.59 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 5 63 8 - 3.1-4.6 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 9.5-10.6 Violated in 20 structures by 0.85 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.40 A increased from 3.20 A): 1 out of 4 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 3.2-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 poor 17 100 25 67 2.6-5.1 1327/1675=25, 6.2/4039=15, ~4005=15, 4.6/1302=10...(12) HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 6.5-6.7 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.94 A increased from 3.51 A): 1 out of 10 assignments used, quality = 0.91: QB GLU 99 + QG2 ILE 100 OK 91 92 100 100 3.3-4.0 2.1/1613=69, 4.0/1674=47, 2.5/2034=37, ~3457=36...(15) HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.6-5.8 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.7-6.6 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 6.2-10.1 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 7.2-7.4 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 7.4-8.4 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 7.8-8.9 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 7.9-9.6 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 8.7-10.0 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.2-11.4 Violated in 1 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 1.9-3.6 2.1/1612=73, 3457/2.1=51, 3475/3.2=49, 3477/3.2=47...(12) QG GLU 125 - QG2 ILE 100 far 2 78 3 - 3.9-9.3 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.4-12.7 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.8-10.0 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 8.2-9.8 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.41 A increased from 3.92 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 4.0-4.4 2728/3.0=81, 3459/2.1=67, 240/4.0=59, 3478/3.2=51...(21) QD ARG 103 - QG2 ILE 100 far 0 100 0 - 4.6-6.5 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 6.6-8.8 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 97 + QG2 ILE 100 far 0 81 0 - 5.1-5.6 HD3 PRO 58 + QG2 ILE 400 far 0 87 0 - 5.1-5.8 HD2 PRO 126 + QG2 ILE 100 far 0 71 0 - 5.7-10.5 HA VAL 104 + QG2 ILE 100 far 0 100 0 - 5.8-7.3 HD2 PRO 97 + QG2 ILE 400 far 0 81 0 - 8.1-8.8 HA3 GLY 94 + QG2 ILE 100 far 0 98 0 - 9.8-10.1 Violated in 20 structures by 0.53 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.2 3.2=97, 3.0/1674=39, 2734/3.2=37, 3482/3.2=36...(25) Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 116 far 0 99 0 - 6.2-6.7 QD2 LEU 62 + QB ALA 416 far 0 99 0 - 6.5-7.8 Violated in 20 structures by 2.61 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + QB ALA 116 far 0 99 0 - 5.2-6.1 QD1 LEU 62 + QB ALA 416 far 0 99 0 - 5.8-6.2 Violated in 20 structures by 2.08 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 1 out of 10 assignments used, quality = 0.57: QB GLN 59 + QB ALA 416 OK 57 57 100 99 1.7-1.9 2.5/2206=35, 3.9/1656=34, 3.2/840=33, 976/2.9=33...(23) HB3 PRO 58 - QB ALA 416 far 0 100 0 - 4.1-4.5 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.3-5.1 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.5-7.6 HB3 PRO 58 - QB ALA 116 far 0 100 0 - 7.8-8.3 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 8.6-9.0 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 8.9-9.2 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 9.1-9.8 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.3-9.7 QB GLN 105 - QB ALA 116 far 0 92 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.40: HG2 PRO 58 + QB ALA 416 OK 40 89 45 99 3.2-4.4 2.3/1623=71, 2.3/4257=53, 2.3/4262=43, 836/840=35...(17) HB VAL 119 - QB ALA 116 far 0 68 0 - 3.7-5.6 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.7-6.0 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 6.3-6.9 QG GLU 54 - QB ALA 416 far 0 83 0 - 8.0-8.7 HG2 PRO 58 - QB ALA 116 far 0 89 0 - 9.1-9.8 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 9.3-10.6 Violated in 15 structures by 0.67 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 4.26 A increased from 3.59 A): 2 out of 3 assignments used, quality = 0.92: HG2 GLU 60 + QB ALA 416 OK 71 87 83 99 1.8-4.5 1.8/4138=96, 3.0/4137=34, 1290/1294=34, 7.0/1620=22...(10) HG3 GLN 59 + QB ALA 416 OK 71 71 100 100 4.0-4.2 2.5/1620=87, 1.8/2206=69, 3.5/1656=65, 2205=60...(21) QG GLN 107 - QB ALA 116 far 0 93 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 12 assignments used, quality = 0.97: HD3 PRO 58 + QB ALA 416 OK 97 100 100 97 2.5-3.0 2.3/1621=54, 3.0/4257=38, 3.0/4262=31, 834/840=27...(14) HA GLU 113 - QB ALA 116 far 0 92 0 - 3.3-3.9 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.7-7.0 HA GLU 54 - QB ALA 416 far 0 87 0 - 7.0-7.6 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 7.5-7.9 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.1-8.7 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.2-9.1 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 8.7-9.9 QA GLY 128 - QB ALA 116 far 0 71 0 - 8.8-16.2 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 9.4-10.2 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 9.5-9.9 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 3 out of 5 assignments used, quality = 1.00: HA GLU 60 + QB ALA 416 OK 97 99 100 97 3.0-3.3 3.7/4138=59, 5.1/1620=39, 3.0/4137=31, 3.7/1622=23...(14) HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-3.8 2075=86, 3.0/1294=75, ~1693=30, ~533=29...(7) HA2 GLY 57 + QB ALA 416 OK 78 81 100 96 2.0-2.5 3.7/1623=60, 831/840=40, 4.8/1625=33, 5.6/1621=31...(8) HA THR 56 - QB ALA 416 far 0 73 0 - 4.2-5.0 HA GLU 53 - QB ALA 416 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 58 + QB ALA 416 OK 100 100 100 100 3.9-4.3 2.3/4257=84, 3.6/1623=79, 2.3/4262=76, 3.8/1621=70...(18) HA PRO 58 - QB ALA 116 far 0 100 0 - 8.4-9.0 HA GLU 125 - QB ALA 116 far 0 87 0 - 10.0-14.2 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 3 assignments used, quality = 0.00: HB2 LYS 80 + QB ALA 343 far 0 99 0 - 8.3-10.8 QB ARG 66 + QB ALA 43 far 0 100 0 - 8.7-10.3 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 9.1-10.9 Violated in 20 structures by 4.40 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 46 + QB ALA 43 far 0 73 0 - 4.3-5.3 HB2 LEU 65 + QB ALA 43 far 0 100 0 - 7.9-10.3 HB3 GLU 81 + QB ALA 343 far 0 98 0 - 10.0-13.2 Violated in 20 structures by 1.09 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 71 + QB ALA 43 far 10 97 10 - 3.3-6.4 HG3 PRO 40 + QB ALA 43 far 0 85 0 - 5.9-6.6 QB GLU 67 + QB ALA 43 far 0 99 0 - 7.3-8.6 HB3 GLN 64 + QB ALA 43 far 0 97 0 - 7.5-9.6 HG3 MET 83 + QB ALA 43 far 0 83 0 - 8.1-11.5 QG GLU 90 + QB ALA 43 far 0 97 0 - 9.0-11.5 Violated in 20 structures by 1.01 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.98 A increased from 3.54 A): 2 out of 3 assignments used, quality = 0.99: HA ARG 44 + QB ALA 43 OK 92 93 100 99 3.8-3.9 3.0/716=71, 4.8=56, ~123=28, ~121=28...(14) QB PRO 40 + QB ALA 43 OK 88 97 95 96 3.5-4.1 2.2/1631=73, 695/2.9=47, 1567/1651=38, ~740=32...(9) HB3 TRP 72 - QB ALA 43 far 0 90 0 - 4.2-5.1 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.39 A increased from 4.13 A): 2 out of 2 assignments used, quality = 0.81: HB2 TRP 72 + QB ALA 43 OK 59 65 98 93 3.5-4.4 3.9/1651=57, 2635=51, 1.8/2633=49, 5.3/258=30 HB2 PHE 47 + QB ALA 43 OK 54 81 100 67 3.4-4.3 1810/4.8=33, 7.0/1653=22, 674/678=19, 1.8/3235=16 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.85 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.71: HA PRO 40 + QB ALA 43 OK 71 96 98 77 2.8-3.9 740/2.9=51, 2.2/1629=32, ~695=28, 10/2633=2 Violated in 1 structures by 0.01 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + QB ALA 43 far 0 93 0 - 5.7-6.6 Violated in 20 structures by 3.03 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.40 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 68 + QB ALA 43 OK 94 100 98 97 3.1-4.3 2504=87, 1582/2.1=58, 2532/1653=30, 2533/678=13 HG LEU 65 - QB ALA 43 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 73 + QE MET 83 far 0 100 0 - 3.3-4.3 QD1 LEU 73 + QE MET 383 far 0 100 0 - 4.4-5.5 Violated in 20 structures by 0.37 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 84 + QE MET 83 far 0 100 0 - 3.3-6.0 QD1 LEU 87 + QE MET 83 far 0 100 0 - 4.1-6.3 QD1 LEU 84 + QE MET 383 far 0 100 0 - 6.7-8.7 QD1 LEU 87 + QE MET 383 far 0 100 0 - 7.1-8.3 QD2 LEU 89 + QE MET 83 far 0 100 0 - 9.4-11.0 QD1 LEU 65 + QE MET 83 far 0 95 0 - 9.9-11.5 QD1 LEU 65 + QE MET 383 far 0 95 0 - 9.9-12.3 Violated in 20 structures by 1.18 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.8-10.6 HB2 CYS 69 - QE MET 83 far 0 100 0 - 8.4-10.3 HG2 MET 83 - QE MET 383 far 0 100 0 - 8.9-12.5 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 2 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 10 99 10 - 2.5-6.1 HB VAL 77 + QE MET 383 far 0 99 0 - 6.3-8.6 Violated in 17 structures by 1.91 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 far 0 98 0 - 3.3-5.3 HA LEU 84 + QE MET 83 far 0 87 0 - 4.9-7.2 HA ARG 66 + QE MET 383 far 0 85 0 - 9.2-10.7 HA LEU 84 + QE MET 383 far 0 87 0 - 9.6-11.3 HA ARG 66 + QE MET 83 far 0 85 0 - 9.9-11.2 HA LYS 80 + QE MET 383 far 0 98 0 - 10.0-11.1 Violated in 20 structures by 1.51 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QE MET 83 far 0 100 0 - 3.9-4.7 Violated in 20 structures by 0.96 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 9 assignments used, quality = 0.81: HA LEU 73 + QE MET 83 OK 59 60 100 98 1.8-3.1 3.0/4128=53, 2.9/1897=39, 2648=36, 3.6/996=35...(17) QD ARG 74 + QE MET 83 OK 54 97 78 72 1.8-4.9 5.1/996=23, 6.6/2648=19, 7.0/1643=18, 8.1/4128=12...(10) HD2 ARG 70 - QE MET 383 far 10 78 13 - 2.8-8.7 HD3 PRO 75 - QE MET 83 far 5 63 8 - 3.9-5.1 HD3 PRO 75 - QE MET 383 far 0 63 0 - 4.7-6.7 QD ARG 74 - QE MET 383 far 0 97 0 - 5.7-8.6 HD2 ARG 70 - QE MET 83 far 0 78 0 - 6.2-11.3 HD2 ARG 44 - QE MET 83 far 0 76 0 - 7.4-9.6 HA LEU 73 - QE MET 383 far 0 60 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.16 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.80: HD2 ARG 78 + QE MET 83 OK 80 92 90 96 2.4-4.4 3.5/1645=74, 2804=37, 2835/1647=32, 3.5/277=28...(9) HD3 ARG 66 - QE MET 383 far 0 97 0 - 9.7-12.4 Violated in 3 structures by 0.10 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 4.08 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.85: HA PRO 75 + QE MET 83 OK 85 99 100 85 2.3-4.1 2714/1647=49, 2676/1645=28, 5.9/996=18, 2695/7.8=14...(11) HA PRO 75 - QE MET 383 far 0 99 0 - 7.4-9.1 Violated in 1 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 5.49 A increased from 4.39 A): 3 out of 5 assignments used, quality = 0.99: HA SER 79 + QE MET 83 OK 95 100 95 100 4.0-5.6 3.0/1034=69, 5.8/1645=65, 3.6/1650=64, 5.7/1647=60...(10) HB2 SER 79 + QE MET 83 OK 68 100 70 97 4.2-5.9 3.7/1034=63, 4.5/1650=55, 7.3/1645=41, 7.1/1647=41...(9) HA VAL 77 + QE MET 83 OK 21 76 28 100 4.5-6.3 3.6/1647=87, 6.1/1645=60, 3.0/2775=38, 6.9/1034=32...(9) HA VAL 77 - QE MET 383 far 0 76 0 - 7.7-9.8 HA GLU 41 - QE MET 83 far 0 87 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.83: HB3 ARG 78 + QE MET 83 OK 83 100 100 84 1.7-2.8 3.5/1642=24, 1026/1647=23, 1.8/277=18, 2822=18...(12) HG3 ARG 70 - QE MET 383 far 0 100 0 - 4.8-7.3 HG3 ARG 70 - QE MET 83 far 0 100 0 - 6.7-9.9 HB3 ARG 78 - QE MET 383 far 0 100 0 - 9.3-11.2 Violated in 1 structures by 0.00 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: H GLN 82 + QE MET 83 far 0 92 0 - 5.3-6.3 H GLU 85 + QE MET 83 far 0 99 0 - 6.1-7.7 HE21 GLN 71 + QE MET 383 far 0 100 0 - 8.8-12.0 Violated in 20 structures by 1.06 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.81 A increased from 3.59 A): 1 out of 3 assignments used, quality = 0.85: H ARG 78 + QE MET 83 OK 85 87 100 98 2.3-3.9 1025=58, 1026/1645=56, 2714/1643=40, 4.6/1034=28...(13) H LEU 84 - QE MET 83 far 2 100 3 - 3.6-5.9 H ARG 78 - QE MET 383 far 0 87 0 - 8.5-9.5 Violated in 2 structures by 0.01 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: H MET 83 + QE MET 83 far 2 93 3 - 3.9-5.0 Violated in 20 structures by 0.82 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: H GLU 81 + QE MET 83 far 0 100 0 - 6.1-7.6 Violated in 20 structures by 2.44 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.50 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.21: H LYS 80 + QE MET 83 OK 21 81 28 94 4.6-6.2 4.6/1034=55, 7.5/1645=39, 3.6/1644=33, 7.9/1647=33...(8) Violated in 19 structures by 0.22 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.89: HD1 TRP 72 + QB ALA 43 OK 89 98 98 94 3.1-4.1 54/716=41, 3.9/2635=39, 2.6/258=37, 3.9/2633=30...(9) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.3-8.2 H LEU 86 - QB ALA 43 far 0 100 0 - 9.6-11.8 Violated in 3 structures by 0.01 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: HZ2 TRP 72 + QB ALA 43 far 0 97 0 - 5.5-7.1 QE PHE 47 + QB ALA 43 far 0 93 0 - 5.8-6.5 H TRP 72 + QB ALA 43 far 0 98 0 - 5.9-7.0 Violated in 20 structures by 1.52 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.05 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 100 4.7-5.1 1576/2.1=49, ~1584=47, 2532/1633=45, 127/3.6=41...(17) H LEU 87 - QB ALA 43 far 0 100 0 - 9.2-10.9 Violated in 3 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.2-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 4.1-6.2 H ALA 42 - QB ALA 43 far 0 97 0 - 4.3-4.5 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, 121/2.9=54, 54/1651=27, 3.0/1629=24...(16) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 1 out of 9 assignments used, quality = 0.97: HE22 GLN 59 + QB ALA 416 OK 97 100 98 100 2.3-2.9 856=83, 3892/2.1=58, 1.7/1658=57, 3.9/1620=46...(20) HZ PHE 92 - QB ALA 116 far 0 76 0 - 4.0-4.2 QD PHE 92 - QB ALA 116 far 0 100 0 - 5.1-5.3 H LEU 96 - QB ALA 416 far 0 83 0 - 7.5-8.0 HZ PHE 92 - QB ALA 416 far 0 76 0 - 8.2-8.6 QD PHE 92 - QB ALA 416 far 0 100 0 - 8.3-8.7 H LEU 96 - QB ALA 116 far 0 83 0 - 8.3-8.6 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.5-10.4 H PHE 50 - QB ALA 416 far 0 83 0 - 9.6-10.7 Violated in 1 structures by 0.01 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.50 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 4.2-4.3 162=71, 2.2/176=70, 3893/2.1=63, 133/4135=41...(11) QD PHE 50 - QB ALA 416 far 0 100 0 - 5.9-6.9 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 6.9-8.1 QE PHE 92 - QB ALA 416 far 0 78 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 416 OK 99 99 100 100 2.8-4.1 850=97, 1.7/1656=90, 844/2.1=67, 3.9/1620=62...(18) H GLY 57 - QB ALA 416 far 12 97 13 - 4.1-4.6 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 5.5-7.4 H LEU 122 - QB ALA 116 far 0 85 0 - 7.6-8.0 H ALA 95 - QB ALA 116 far 0 96 0 - 7.8-8.1 H ALA 95 - QB ALA 416 far 0 96 0 - 8.0-8.5 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.1-9.9 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 9.5-10.2 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 99 2.3-2.8 1294=94, 533/2.9=48, 3.0/2075=34, 1695/4.5=31...(10) H ALA 61 - QB ALA 416 far 0 90 0 - 3.5-3.8 H GLY 94 - QB ALA 116 far 0 100 0 - 8.6-8.9 H GLY 94 - QB ALA 416 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QB ALA 116 OK 100 100 100 100 4.2-4.9 584/2.1=96, 627/856=51, 531/6.2=44, 6.8/2075=31...(10) H GLN 91 - QB ALA 116 far 0 96 0 - 9.7-10.0 Violated in 1 structures by 0.00 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 5.43 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.99: H LEU 62 + QB ALA 416 OK 99 100 100 99 4.5-5.3 132/162=62, 161/840=51, 875/1625=49, 877/2197=49...(10) H GLN 64 - QB ALA 416 far 0 93 0 - 6.0-6.8 H LEU 93 - QB ALA 116 far 0 85 0 - 7.5-8.0 H LEU 62 - QB ALA 116 far 0 100 0 - 9.5-10.1 Violated in 1 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.1 2.9=92, 533/1294=39, 982/4.6=21, 565/1285=18...(14) H GLN 59 + QB ALA 416 OK 90 92 100 98 1.8-2.2 3.2/1620=36, 840=29, 836/1621=26, 834/1623=25...(24) H GLN 101 - QB ALA 116 far 0 99 0 - 8.8-9.3 H GLY 127 - QB ALA 116 far 0 92 0 - 9.2-17.6 H LEU 89 - QB ALA 116 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.6-4.9 1271=97, 2.9/3842=81, 544/2.9=70, 1270/4.6=53...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QB ALA 61 far 0 76 0 - 5.2-5.7 QE TYR 52 + QB ALA 361 far 0 76 0 - 6.8-7.6 Violated in 20 structures by 1.91 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.95 A increased from 3.33 A): 1 out of 2 assignments used, quality = 0.75: QD TYR 52 + QB ALA 61 OK 75 81 100 94 3.6-4.0 2.1/1602=50, 42/1605=43, 61/1672=35, 870/2.9=34...(7) QD TYR 52 - QB ALA 361 far 0 81 0 - 6.2-7.2 Violated in 1 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.89: QE PHE 92 + QB ALA 361 OK 89 100 90 99 2.7-3.8 158=89, 130/2.9=40, 132/882=39, 2.2/171=28...(14) QD PHE 50 - QB ALA 61 far 0 78 0 - 3.7-4.1 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 3.7-4.8 QE PHE 92 - QB ALA 61 far 0 100 0 - 4.2-4.9 QD PHE 50 - QB ALA 361 far 0 78 0 - 8.9-10.0 Violated in 4 structures by 0.03 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QB ALA 61 far 0 68 0 - 4.1-4.5 QE PHE 50 + QB ALA 361 far 0 68 0 - 8.5-9.9 Violated in 20 structures by 0.92 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 7.5-8.2 H GLU 67 + QB ALA 61 far 0 93 0 - 9.0-10.1 H ILE 100 + QB ALA 61 far 0 96 0 - 9.0-9.5 Violated in 20 structures by 3.69 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.3-2.5 2.9=100 H ALA 61 - QB ALA 361 far 0 89 0 - 7.6-8.7 H GLU 114 - QB ALA 361 far 0 76 0 - 9.0-9.4 H LEU 118 - QB ALA 361 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.4-2.8 882=99, 177/2.9=55, 186/4145=29, 3.0/1603=27...(21) H LEU 93 - QB ALA 61 far 0 98 0 - 5.8-6.7 H GLN 64 - QB ALA 61 far 0 100 0 - 5.9-6.4 H LEU 62 - QB ALA 361 far 0 100 0 - 6.6-8.0 H LEU 93 - QB ALA 361 far 0 98 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.30 A increased from 4.04 A): 1 out of 3 assignments used, quality = 0.92: H GLU 60 + QB ALA 61 OK 92 95 98 100 3.8-4.3 172/2.9=78, 175/882=51, 2256/2.1=48, 1776/1600=42...(13) H GLU 60 - QB ALA 361 far 0 95 0 - 8.4-9.4 H CYS 69 - QB ALA 61 far 0 100 0 - 10.0-10.9 Violated in 2 structures by 0.01 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.52: H GLU 53 + QB ALA 61 OK 52 78 93 72 3.5-4.5 61/1665=45, 4.0/1602=44, 1775/1600=7 H GLN 59 - QB ALA 61 far 0 83 0 - 4.6-4.9 H GLN 59 - QB ALA 361 far 0 83 0 - 6.6-7.6 H GLN 101 - QB ALA 61 far 0 65 0 - 8.0-8.4 Violated in 3 structures by 0.01 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 6.0-7.3 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 6.3-8.3 H LEU 96 + QG2 ILE 100 far 0 98 0 - 7.8-8.0 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 8.7-9.3 Violated in 20 structures by 1.31 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 2.7-3.3 4.0=88, 3.0/422=72, 3495/2.1=66, 237/3.2=61...(19) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.89: H LEU 122 + QG2 ILE 100 OK 89 99 100 90 3.6-5.1 5.5/4039=50, 616/3946=34, 593/1302=28, 6.4/4021=16...(9) HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 5.6-6.6 H GLY 57 - QG2 ILE 400 far 0 78 0 - 7.5-8.5 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 7.9-8.4 H ALA 95 - QG2 ILE 100 far 0 73 0 - 10.0-10.2 Violated in 2 structures by 0.01 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 5.50 A increased from 4.41 A): 3 out of 4 assignments used, quality = 0.95: H VAL 104 + QG2 ILE 100 OK 72 99 80 92 4.4-5.7 737/1617=79, 738/6.1=52, 727/7.4=16 H ARG 124 + QG2 ILE 100 OK 58 63 95 97 3.1-5.6 4.0/4039=78, 7.1/1675=37, 3.6/4021=34, 5.3/3554=28...(8) H GLY 121 + QG2 ILE 100 OK 53 99 60 90 5.1-5.9 592/1675=75, 621/3946=32, 8.3/4039=27, 7.9/1302=11 H ALA 115 - QG2 ILE 100 far 0 65 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.15 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.9-4.1 4.4=85, 3494/2.1=77, 3.6/422=69, 231/1674=65...(20) H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.9-12.3 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.0-7.7 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.7-8.9 Violated in 2 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 0 100 0 - 5.7-6.5 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 7.8-8.5 Violated in 20 structures by 1.52 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.75: QD1 LEU 96 + QB ALA 115 OK 75 81 100 93 2.3-2.8 3320=71, 165/1688=41, 3591/1681=33, 3318/3253=13...(8) Violated in 0 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 0 65 0 - 5.1-5.9 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 7.3-9.3 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 8.0-8.7 Violated in 20 structures by 2.48 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.38: QQG VAL 104 + QB ALA 115 OK 38 78 100 49 2.3-2.8 3591/3320=27, 3580/1688=14, 1.9/1684=8, 3597/3671=5...(7) QD2 LEU 118 - QB ALA 115 far 0 81 0 - 4.7-5.0 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.0-6.2 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.3-5.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.5-6.7 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.7-6.3 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.3-7.8 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.5-7.4 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 2.0-3.3 2.3/1683=68, 2.3/1684=68, 3887/2.1=56, 2.3/1686=42...(16) HG LEU 89 - QB ALA 115 far 0 89 0 - 6.0-8.6 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.5-7.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.7-10.4 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.7-8.4 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.73: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.9-2.5 1.8/1684=71, 2.3/1682=60, 1283/2.9=53, 3686=48...(14) HG LEU 118 - QB ALA 115 far 0 73 0 - 3.7-4.1 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 3.9-4.9 HB2 LEU 93 - QB ALA 115 far 0 83 0 - 4.6-5.8 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.6-7.3 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.6-6.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.0-8.3 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.1-7.5 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.97: HB2 PRO 109 + QB ALA 115 OK 97 100 98 100 2.8-3.6 1.8/1683=72, 2.3/1682=61, 3704/2.9=48, 3.0/1686=35...(16) HG LEU 93 - QB ALA 115 far 5 100 5 - 3.5-5.7 HB VAL 104 - QB ALA 115 far 2 60 3 - 3.4-5.0 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.8-6.1 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 6.0-8.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.8-9.0 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.5-9.6 Violated in 2 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 11 assignments used, quality = 1.00: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 2.1-3.2 1.8/1682=68, 2.3/1683=63, 2.3/1684=63, 2.3/1686=38...(15) QB GLN 59 + QB ALA 415 OK 87 99 100 88 2.3-2.6 3.9/1687=39, 976/982=34, 837/839=31, 4137/4.7=20...(9) HB2 LEU 118 - QB ALA 115 far 0 100 0 - 3.9-4.6 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.3-5.4 QB GLU 114 - QB ALA 115 far 0 100 0 - 4.4-4.7 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.9-7.5 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 6.0-7.5 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.2-7.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.4-10.1 QB GLU 67 - QB ALA 415 far 0 100 0 - 9.3-11.4 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.70 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.86: HD2 PRO 109 + QB ALA 115 OK 86 93 93 100 4.1-4.9 2.3/1682=92, 3.0/1683=85, 3.0/1684=85, 3674=76...(17) Violated in 5 structures by 0.04 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.88: HE22 GLN 59 + QB ALA 415 OK 88 99 100 89 3.2-3.5 3353/3320=39, 965/982=36, 1656/4.7=34, 3892/4.9=22...(8) QD PHE 92 - QB ALA 115 far 17 100 18 - 3.6-4.0 H LEU 96 - QB ALA 115 far 0 95 0 - 6.6-7.0 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 7.0-8.0 QD PHE 92 - QB ALA 415 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 4.18 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 92 + QB ALA 115 OK 96 100 100 96 3.8-4.2 165/3320=51, 964/982=41, 162/4.6=40, 133/839=35...(8) QD PHE 50 - QB ALA 415 far 0 71 0 - 8.2-9.3 QE PHE 92 - QB ALA 415 far 0 100 0 - 8.6-9.1 QD PHE 50 - QB ALA 115 far 0 71 0 - 9.6-10.4 Violated in 1 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.96: H GLU 114 + QB ALA 115 OK 96 97 100 100 3.8-4.1 534/2.9=80, 1277/5.0=47, 535/1270=46, 5.7=40...(15) H LEU 118 - QB ALA 115 far 9 92 10 - 4.2-4.6 H ALA 61 - QB ALA 415 far 0 60 0 - 6.5-6.8 H ARG 123 - QB ALA 115 far 0 93 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.9-6.8 H GLY 121 - QB ALA 115 far 0 97 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.2-2.4 982=100, 565/2.9=57, 964/1688=21, 544/1270=21...(14) H GLN 59 - QB ALA 415 far 0 95 0 - 4.2-4.5 H GLN 101 - QB ALA 115 far 0 99 0 - 7.0-7.6 H LEU 89 - QB ALA 115 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.0-4.3 1270=96, 3.5/3742=81, 564/2.9=81, 536/1689=68...(16) H GLY 110 + QB ALA 115 OK 90 90 100 100 3.2-3.7 4.0/1683=77, 4.0/1684=76, 537/1263=61, 5.0/1682=59...(12) H VAL 88 - QB ALA 115 far 0 71 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.77 A increased from 3.81 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + QB ALA 117 OK 100 100 100 100 4.4-4.6 533/1695=95, 5.8=56, ~3897=50, ~2075=50...(13) H ALA 116 - QB ALA 363 far 5 63 8 - 4.8-5.2 H LEU 89 - QB ALA 363 far 0 64 0 - 5.1-6.0 H GLN 59 - QB ALA 63 far 0 45 0 - 5.5-5.9 H GLY 127 - QB ALA 117 far 0 81 0 - 5.9-15.7 H LEU 68 - QB ALA 63 far 0 64 0 - 6.4-6.9 H GLN 59 - QB ALA 417 far 0 81 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.93: H LEU 118 + QB ALA 117 OK 93 97 100 96 2.4-2.9 1304=79, 574/1695=52, 1303/5.8=13, 3916/5.8=13...(11) H GLU 114 - QB ALA 363 far 0 55 0 - 4.2-4.5 H GLU 114 - QB ALA 117 far 0 93 0 - 4.9-5.3 H LEU 118 - QB ALA 363 far 0 59 0 - 8.0-8.5 H GLU 85 - QB ALA 363 far 0 31 0 - 8.0-9.9 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.0-10.2 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 7 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.2 1296=91, 574/1694=35, 1294/4.5=18, 533/1693=15...(7) H ALA 61 - QB ALA 63 far 0 40 0 - 3.5-4.0 H ALA 117 - QB ALA 363 far 0 63 0 - 6.0-6.6 H GLU 90 - QB ALA 363 far 0 49 0 - 6.8-7.6 H ALA 61 - QB ALA 417 far 0 73 0 - 7.7-8.3 H GLY 94 - QB ALA 363 far 0 59 0 - 8.3-8.9 H GLY 94 - QB ALA 63 far 0 59 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 2 out of 16 assignments used, quality = 0.64: HA GLU 113 + QB ALA 363 OK 42 87 100 48 2.2-2.6 3.9/3841=44, 859/863=7 HD3 PRO 112 + QB ALA 363 OK 39 97 95 42 3.9-4.4 ~897=31, 8.8/3841=11, 4202/4198=4 QA GLY 128 - QB ALA 117 far 0 43 0 - 4.9-14.3 HA GLU 113 - QB ALA 117 far 0 49 0 - 5.4-5.9 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 6.0-6.5 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.1-7.2 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.1-7.7 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.4-7.9 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.2-8.9 HA ARG 48 - QB ALA 63 far 0 87 0 - 8.4-10.1 HA GLU 54 - QB ALA 417 far 0 54 0 - 8.5-9.7 HA GLU 81 - QB ALA 363 far 0 89 0 - 9.3-11.0 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.4-9.7 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 9.4-13.3 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 9.8-10.4 HA3 GLY 94 - QB ALA 63 far 0 63 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 6 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 1.5-2.1 911=88, 180/2.9=38, 181/1698=27, 2339/2326=25...(11) H LEU 62 - QB ALA 63 far 0 92 0 - 3.6-3.8 H LEU 93 - QB ALA 363 far 0 100 0 - 6.4-7.1 H GLN 64 - QB ALA 417 far 0 62 0 - 8.8-9.6 H LEU 62 - QB ALA 417 far 0 54 0 - 8.9-9.7 H LEU 62 - QB ALA 363 far 0 92 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.25 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.75: H LEU 65 + QB ALA 63 OK 75 81 93 100 3.7-4.1 181/1697=78, 934=75, 202/2.9=47, 2293/5.0=39...(18) H ARG 66 - QB ALA 63 far 3 68 5 - 4.3-5.0 Violated in 4 structures by 0.03 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 10 assignments used, quality = 0.85: H ALA 63 + QB ALA 63 OK 67 73 100 91 2.0-2.3 2.9=73, 180/1697=26, 389/2225=15, 202/934=14...(10) H ALA 117 + QB ALA 117 OK 55 61 100 90 2.0-2.2 2.9=73, 574/3.6=29, 1294/4.5=19, 577/2062=12...(8) H ALA 117 - QB ALA 363 far 0 99 0 - 6.0-6.6 H HIS 51 - QB ALA 63 far 0 65 0 - 6.6-7.3 H GLU 90 - QB ALA 363 far 0 100 0 - 6.8-7.6 H GLY 94 - QB ALA 363 far 0 76 0 - 8.3-8.9 H ALA 63 - QB ALA 417 far 0 40 0 - 8.8-9.5 H GLY 94 - QB ALA 63 far 0 76 0 - 9.0-9.7 H ALA 63 - QB ALA 363 far 0 73 0 - 9.6-10.9 H HIS 51 - QB ALA 417 far 0 35 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.4-2.9 817=97, 153/2.9=49, 3.0/2106=42, 2096/1709=27...(10) H HIS 51 - QB ALA 55 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.2-2.3 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.2-4.5 H GLU 53 - QB ALA 55 far 0 65 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.99 A increased from 3.54 A): 1 out of 7 assignments used, quality = 0.82: HB2 GLU 53 + QB ALA 55 OK 82 97 98 86 3.3-3.9 2096/1707=40, ~810=34, 2082/5.2=32, 822/826=14...(9) HB3 GLU 125 - QB ALA 355 far 0 63 0 - 5.9-13.9 QB ARG 123 - QB ALA 355 far 0 97 0 - 6.0-8.2 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 7.1-16.7 HB3 PRO 98 - QB ALA 55 far 0 71 0 - 7.9-8.9 HG LEU 122 - QB ALA 355 far 0 60 0 - 9.8-11.7 HG LEU 118 - QB ALA 355 far 0 60 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 far 0 99 0 - 4.3-5.2 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 6.5-7.4 Violated in 20 structures by 1.36 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 + QB ALA 95 far 15 99 15 - 3.7-6.5 QD2 LEU 65 + QB ALA 395 far 0 99 0 - 5.6-7.7 Violated in 16 structures by 1.23 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 95 far 12 98 13 - 3.7-5.9 QD1 LEU 65 + QB ALA 395 far 0 98 0 - 5.5-6.4 QD2 LEU 89 + QB ALA 95 far 0 71 0 - 7.2-8.0 QD2 LEU 89 + QB ALA 395 far 0 71 0 - 8.2-9.5 QD1 LEU 87 + QB ALA 95 far 0 76 0 - 8.8-10.8 QD1 LEU 87 + QB ALA 395 far 0 76 0 - 9.6-11.4 Violated in 19 structures by 0.57 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 2.6-2.8 2.1/246=66, 2059=61, 791/1727=49, 2.5/4166=43...(12) QB TYR 52 - QB ALA 395 far 0 100 0 - 5.2-5.6 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.3-11.7 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.50 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.84: HB2 PHE 50 + QB ALA 95 OK 84 97 88 100 5.1-5.6 2012=97, 6.0/1718=53, 7.8/1727=33, 7.9/1713=33...(6) HB2 PHE 50 - QB ALA 395 far 0 97 0 - 8.7-9.2 Violated in 7 structures by 0.04 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.64 A increased from 4.36 A): 1 out of 16 assignments used, quality = 0.65: HA LEU 62 + QB ALA 95 OK 65 90 100 72 3.3-4.5 4.9/3310=29, 3.0/1726=24, 5.8/1725=14, 2368/4283=12...(9) HA3 GLY 94 - QB ALA 95 far 0 98 0 - 5.0-5.0 HD2 PRO 97 - QB ALA 95 far 0 81 0 - 5.5-5.6 HA LEU 62 - QB ALA 395 far 0 90 0 - 5.8-7.2 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 5.9-6.5 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 5.9-6.4 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 6.6-6.9 HA2 GLY 110 - QB ALA 95 far 0 78 0 - 7.6-9.8 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 7.7-8.2 HA GLU 113 - QB ALA 95 far 0 100 0 - 8.0-8.5 HA GLU 113 - QB ALA 395 far 0 100 0 - 8.2-8.7 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 8.5-9.0 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.1-10.2 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.4-10.8 HA VAL 104 - QB ALA 95 far 0 100 0 - 9.7-10.7 HA3 GLY 94 - QB ALA 395 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.60: HA PHE 92 + QB ALA 95 OK 60 63 100 96 2.6-3.0 3.7/1721=47, 3232=43, 3.0/1728=31, 449/1111=24...(14) HA PHE 92 - QB ALA 395 far 0 63 0 - 6.6-7.2 HA GLU 90 - QB ALA 95 far 0 89 0 - 7.9-8.2 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.9-9.4 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.79 A increased from 4.26 A): 1 out of 8 assignments used, quality = 0.73: HA TYR 52 + QB ALA 95 OK 73 73 100 100 4.5-4.7 2.5/1713=90, 2.9/1727=81, 3.7/246=72, 5.3/1718=47...(6) HA PHE 50 - QB ALA 95 far 0 90 0 - 6.5-7.0 HA ALA 63 - QB ALA 395 far 0 73 0 - 6.7-7.2 HA ALA 63 - QB ALA 95 far 0 73 0 - 6.9-7.5 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 7.1-7.6 HA TYR 52 - QB ALA 395 far 0 73 0 - 7.2-7.7 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 9.2-9.6 HA GLN 64 - QB ALA 95 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 4.14 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: HA HIS 51 + QB ALA 95 OK 89 100 95 94 3.8-4.3 151/1727=62, 5.2/1713=38, 3.0/2046=37, 5.3/4166=31...(6) HA HIS 51 - QB ALA 395 far 0 100 0 - 8.4-8.8 Violated in 5 structures by 0.02 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 91 + QB ALA 95 OK 98 99 100 99 3.6-4.0 1162=76, 1.7/1064=63, 446/1111=44, ~447=35...(8) HE22 GLN 91 - QB ALA 395 far 0 99 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.78 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.65: HE21 GLN 91 + QB ALA 95 OK 65 65 100 100 4.0-4.6 1.7/1719=93, 447/1111=67, 1064=65, 433/1177=52...(9) HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.5-7.0 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.7-8.5 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.67: QD PHE 92 + QB ALA 95 OK 67 68 100 98 2.2-2.5 2.2/1722=63, 445/1111=57, 3.7/1716=42, 432/1177=27...(13) H LEU 96 - QB ALA 95 far 0 98 0 - 3.7-3.7 HE22 GLN 59 - QB ALA 395 far 0 57 0 - 4.0-4.5 QD PHE 92 - QB ALA 395 far 0 68 0 - 4.3-4.8 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 6.1-6.7 H LEU 96 - QB ALA 395 far 0 98 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.71: QE PHE 92 + QB ALA 95 OK 71 78 100 91 2.0-2.4 2.2/1721=58, ~445=24, 160=23, 167/3311=21...(10) QE PHE 92 - QB ALA 395 lone 8 78 83 13 2.7-3.4 160=13 QD PHE 50 - QB ALA 95 far 0 100 0 - 4.8-5.2 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 6.6-7.0 QD PHE 50 - QB ALA 395 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QB ALA 95 far 0 89 0 - 5.2-6.0 QE PHE 50 + QB ALA 395 far 0 89 0 - 6.9-7.4 Violated in 20 structures by 1.69 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.1 2.9=100 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 4.0-4.6 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.4-5.8 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.2-7.6 H ALA 95 - QB ALA 395 far 0 93 0 - 6.9-7.4 H GLY 57 - QB ALA 95 far 0 96 0 - 7.3-7.8 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.8-9.9 H GLY 57 - QB ALA 395 far 0 96 0 - 9.0-9.4 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 9.0-10.5 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 2 out of 7 assignments used, quality = 1.00: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.9-4.0 1177=80, 431/1111=75, 432/1721=47, 435/3232=47...(16) H ALA 61 + QB ALA 95 OK 58 81 100 72 3.8-4.1 2.9/3310=38, 5.8/1715=26, 870/246=16, 130/160=14...(6) H ALA 61 - QB ALA 395 far 0 81 0 - 5.6-6.0 H ALA 117 - QB ALA 95 far 0 99 0 - 8.5-8.9 H GLY 94 - QB ALA 395 far 0 99 0 - 8.7-9.2 H GLU 90 - QB ALA 95 far 0 81 0 - 8.8-9.1 H ALA 117 - QB ALA 395 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.98: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.8-5.0 3.6/1716=80, 422/1177=69, 439/2.9=67, 4.6/1721=66...(15) H LEU 62 + QB ALA 95 OK 62 68 100 91 3.1-3.5 3.0/1715=71, 3.6/3310=44, 4.5/1725=22, 187/160=13...(6) H LEU 62 - QB ALA 395 far 7 68 10 - 4.9-5.5 H GLN 64 - QB ALA 95 far 0 89 0 - 7.2-7.9 H GLN 64 - QB ALA 395 far 0 89 0 - 8.6-9.1 H LEU 93 - QB ALA 395 far 0 96 0 - 8.8-9.5 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.92 A increased from 3.69 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 3.6-3.9 792=99, 791/1713=59, 151/1718=53, 2.9/4166=46...(10) H TYR 52 - QB ALA 395 far 0 100 0 - 7.6-8.1 Violated in 1 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.8-5.2 3.0/1716=93, 4.5/1721=73, 426/1111=65, 430/1177=60...(14) H PHE 92 - QB ALA 395 far 0 98 0 - 8.0-8.7 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 7 assignments used, quality = 0.81: HB3 ARG 78 + QG2 VAL 77 OK 81 98 88 94 2.1-3.8 1026/1738=39, 2.9/2786=38, 3.5/2802=27, 2.9/2817=27...(12) HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 6.9-10.3 HG3 ARG 70 - QG2 VAL 377 far 0 98 0 - 7.2-9.8 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 8.1-11.0 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.3-10.2 Violated in 1 structures by 0.02 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.70 A increased from 2.96 A): 2 out of 13 assignments used, quality = 0.83: HG2 ARG 78 + QG2 VAL 77 OK 65 85 78 99 1.9-4.7 2.9/1729=63, 1.8/2786=57, 3.0/2802=38, 2817=35...(12) QE MET 83 + QG2 VAL 77 OK 53 73 88 82 2.2-4.0 1025/1738=42, 1645/1729=41, 1034/2766=19, 996/1739=13...(8) QD LYS 80 - QG2 VAL 77 far 0 99 0 - 5.8-8.9 QE MET 83 - QG2 VAL 377 far 0 73 0 - 6.2-7.9 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 7.1-11.2 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 7.3-10.9 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.7-11.5 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 7.8-10.9 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 8.1-10.9 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 9.9-12.3 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 76 + QG2 VAL 377 far 7 100 8 - 3.3-5.3 QG PRO 75 + QG2 VAL 377 far 2 99 3 - 3.4-6.0 QG PRO 75 + QG2 VAL 77 far 0 99 0 - 5.2-6.4 QB GLU 76 + QG2 VAL 77 far 0 100 0 - 5.3-6.0 QB GLN 82 + QG2 VAL 77 far 0 99 0 - 6.5-8.6 QB ARG 70 + QG2 VAL 377 far 0 93 0 - 7.4-9.4 QB ARG 70 + QG2 VAL 77 far 0 93 0 - 7.9-9.5 Violated in 18 structures by 0.34 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 4 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 3.2-6.8 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 5.6-7.8 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 9.4-11.1 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 3 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 0 76 0 - 6.2-12.0 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.7-12.7 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 9.7-12.1 Violated in 20 structures by 3.62 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 2 out of 5 assignments used, quality = 0.87: HD2 PRO 75 + QG2 VAL 77 OK 79 99 80 99 4.4-5.9 ~3146=86, 304/1737=63, 301/1738=57, 4.8/1739=53 HD2 PRO 75 + QG2 VAL 377 OK 39 99 90 43 3.6-5.7 8.7/4159=25, 313/1004=19, 8.7/2754=6 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 6.5-8.7 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.0-9.0 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 76 + QG2 VAL 377 far 0 99 0 - 5.1-7.1 HA GLU 76 + QG2 VAL 77 far 0 99 0 - 5.4-6.0 Violated in 20 structures by 1.10 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.87 A increased from 3.09 A): 1 out of 2 assignments used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 2.8-3.8 4.0=90, 2774/2.1=70, 1028/2.1=69, 295/1738=58...(18) H VAL 77 - QG2 VAL 377 far 2 99 3 - 3.9-7.0 Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.66 A increased from 3.45 A): 1 out of 3 assignments used, quality = 0.81: H ARG 78 + QG2 VAL 77 OK 81 93 88 100 2.3-3.9 4.3=62, 2764/2.1=61, 295/1737=50, 1026/1729=49...(16) H ARG 78 - QG2 VAL 377 far 0 93 0 - 5.8-8.8 H LEU 84 - QG2 VAL 77 far 0 99 0 - 7.4-10.0 Violated in 3 structures by 0.02 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.50 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.69: H ARG 74 + QG2 VAL 77 OK 69 98 88 80 4.1-5.9 1004/2.1=47, 4.8/1735=36, 1004=26, 996/1730=20 H ARG 74 - QG2 VAL 377 far 0 98 0 - 6.4-7.9 Violated in 3 structures by 0.04 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: H GLU 76 + QG2 VAL 377 far 5 100 5 - 4.1-6.1 H GLU 76 + QG2 VAL 77 far 0 100 0 - 5.0-6.0 Violated in 19 structures by 0.58 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.24 A increased from 3.05 A): 1 out of 9 assignments used, quality = 0.98: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.4-3.2 3.1=100 QG2 ILE 100 - QD2 LEU 96 far 0 97 0 - 3.6-4.2 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 6.0-6.7 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.8-7.4 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 6.8-7.9 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.9-8.4 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 8.3-8.9 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.5-10.1 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.6-1.9 3949=100, 3951/2.1=70, 3952/2.1=64, 2.1/1753=64...(12) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 7.6-8.2 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.4-10.1 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 9.2-10.9 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 8 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 4.7-5.4 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.9-6.6 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.3-7.4 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.0-8.1 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 8.5-9.7 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.6-12.6 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLN 101 + QD2 LEU 96 OK 92 100 93 100 3.8-4.3 4062/2.1=62, 3345/931=50, 3.0/1752=47, 3517/3.1=47...(37) HB3 PRO 58 + QD2 LEU 396 OK 91 93 100 97 2.6-3.4 4254/3347=47, 2139/3949=45, 2140/1753=42, 2175/167=35...(11) HB3 PRO 58 - QD2 LEU 96 far 0 93 0 - 4.9-6.2 HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 5.3-5.6 HG3 GLN 101 - QD2 LEU 96 far 0 99 0 - 5.3-5.7 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.8-6.9 HB3 PRO 97 - QD2 LEU 396 far 0 68 0 - 7.6-8.6 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.9-4.4 2.3/3327=80, 2.3/3413=77, 3411=64, 1.8/3410=61...(14) QG GLU 125 - QD2 LEU 96 far 0 100 0 - 7.5-13.2 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.9-9.9 HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 8.4-9.1 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.7-11.1 Violated in 1 structures by 0.00 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 3.1-3.9 2.1/252=87, 2060=78, 1713/3311=52, 2061/3413=41...(9) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.6-8.0 QB TYR 52 - QD2 LEU 396 far 0 100 0 - 5.6-5.8 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 9.9-12.3 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 13 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.8-3.3 3413=66, 1.8/3327=66, 3.8/931=51, 40/252=50...(16) HD3 PRO 58 + QD2 LEU 396 OK 81 97 100 83 3.0-3.6 2156/1753=41, 866/3347=33, 843/3350=25, 3.0/1747=24...(7) HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.9-6.4 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.4-7.3 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 6.5-7.3 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 7.6-8.1 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 7.7-8.5 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 7.7-8.6 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.9-9.0 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 7.9-9.5 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 8.1-10.6 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.2-8.8 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 8.4-10.2 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 3.8-4.6 3500/2.1=95, 3502=82, 3509/3.1=82, 3501/3592=70...(28) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.8-2.8 3949/2.1=71, 2.1/1754=55, ~3951=40, 4182/4189=39...(15) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.94 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 3.2-3.8 2.1/1753=81, 3319/2.1=80, ~3949=51, ~1744=50...(11) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 9 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 70 92 1.9-3.4 2.3/1758=37, 2.3/1760=33, 606/2.1=28, 2.3/2131=28...(11) HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.6-5.9 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.6-6.8 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 7.2-8.2 HG2 PRO 58 - QG2 VAL 119 far 0 100 0 - 7.4-9.0 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 7.6-9.5 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.3-10.0 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.84: QD ARG 123 + QG2 VAL 119 OK 84 85 100 99 2.2-3.7 4025=84, 2.3/3955=66, 4027/1761=42, 4042/806=29...(6) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.3-3.1 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): 1 out of 10 assignments used, quality = 0.93: HD3 PRO 58 + QG2 VAL 419 OK 93 93 100 100 1.9-2.7 2156=71, 1.8/1760=68, 3.0/2131=48, 3.0/2140=41...(15) HD2 PRO 97 - QG2 VAL 119 far 0 97 0 - 4.7-5.8 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 4.7-6.0 HD2 PRO 97 - QG2 VAL 419 far 0 97 0 - 5.8-6.7 HD3 PRO 98 - QG2 VAL 419 far 0 99 0 - 8.2-9.6 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.6-13.7 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.7-11.6 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.7-10.0 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 8.8-10.6 HD3 PRO 58 - QG2 VAL 119 far 0 93 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.92: HA ALA 116 + QG2 VAL 119 OK 92 93 100 99 2.9-4.0 3960/2.1=80, 3959/2.1=79, 624/806=39, 584/3979=27...(7) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 6.1-7.1 HD2 PRO 98 - QG2 VAL 419 far 0 95 0 - 7.5-8.9 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.0-9.3 Violated in 1 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 419 OK 99 99 100 100 2.0-2.5 1.8/1758=81, 2145=70, 3.0/2131=54, 3.0/2140=47...(13) HA LEU 96 - QG2 VAL 119 far 2 85 3 - 4.2-5.4 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.2-7.0 HA LEU 96 - QG2 VAL 419 far 0 85 0 - 7.3-8.1 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 7.8-9.1 HD2 PRO 58 - QG2 VAL 119 far 0 99 0 - 7.9-8.9 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.7-3.6 3.0/806=65, 4027/4025=55, 3.0/1488=46, 3.0/3957=42...(12) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 0 100 0 - 3.1-4.4 HB2 SER 111 - QG2 THR 356 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 1 out of 7 assignments used, quality = 0.46: HD3 PRO 58 + QG2 THR 56 OK 46 81 58 99 4.8-5.9 4.8/827=70, 2161/248=47, 859/865=47, 7.1/704=44...(8) HA GLU 54 - QG2 THR 56 far 0 100 0 - 5.7-6.8 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 6.1-7.7 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 6.6-7.6 QA GLY 128 - QG2 THR 356 far 0 100 0 - 7.7-18.6 HA ARG 48 - QG2 THR 56 far 0 100 0 - 9.1-10.2 HD3 PRO 112 - QG2 THR 356 far 0 57 0 - 9.7-10.4 Violated in 11 structures by 0.11 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 7 assignments used, quality = 0.80: HG3 GLU 60 + QG2 THR 56 OK 80 81 100 100 1.6-3.3 2229=72, 1.8/2231=68, 3.0/1767=60, 3.0/2236=52...(16) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.0-7.0 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 8.1-9.7 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 8.1-9.4 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.8-11.5 HG2 GLU 114 - QG2 THR 356 far 0 92 0 - 9.8-11.1 HB2 PRO 98 - QG2 THR 56 far 0 73 0 - 9.9-10.7 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 6 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 99 2.1-2.9 2078=71, 2.5/2582=45, 2103/2.1=38, 814/818=36...(15) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.3-2.8 1.8/1767=73, 2236=56, 3.0/1765=51, 3.0/2231=47...(15) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 7.2-8.4 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.2-11.4 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 9.4-10.2 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.98: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.5-3.1 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(15) HB2 GLU 53 - QG2 THR 56 far 8 78 10 - 3.3-4.2 QB GLU 54 - QG2 THR 56 far 0 78 0 - 6.3-6.9 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 7.6-8.3 QB ARG 123 - QG2 THR 356 far 0 78 0 - 8.3-9.9 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 4.05 A increased from 3.60 A): 1 out of 7 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 98 2.3-4.1 1600=63, 2.9/894=49, 3.6/1774=34, 5.6/1767=33...(10) HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 6.5-7.3 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 7.8-8.5 HG LEU 118 - QG2 THR 356 far 0 87 0 - 8.9-9.7 QB ALA 61 - QG2 THR 356 far 0 76 0 - 8.9-10.4 QB ARG 46 - QG2 THR 56 far 0 99 0 - 9.0-10.2 HB2 LEU 93 - QG2 THR 56 far 0 93 0 - 9.9-12.0 Violated in 3 structures by 0.01 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 52 + QG2 THR 56 OK 90 100 90 100 4.6-5.6 2.2/248=94, ~44=74, 400/827=65, 2087/2078=60...(13) QE TYR 52 - QG2 THR 356 far 0 100 0 - 8.2-9.9 Violated in 6 structures by 0.01 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 64 + QG2 THR 56 far 0 99 0 - 4.8-6.5 HZ PHE 92 + QG2 THR 356 far 0 65 0 - 6.3-7.3 HZ PHE 92 + QG2 THR 56 far 0 65 0 - 8.4-9.7 Violated in 20 structures by 1.29 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.7-10.9 H ILE 100 + QG2 THR 56 far 0 90 0 - 9.7-11.1 Violated in 20 structures by 4.22 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 64 + QG2 THR 56 far 0 76 0 - 4.4-5.6 Violated in 20 structures by 1.54 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.91 A increased from 3.68 A): 2 out of 4 assignments used, quality = 0.70: H THR 56 + QG2 THR 56 OK 60 60 100 100 3.0-3.8 4.0=94, 3.0/704=78, 2119/2.1=68, 4.6/827=38...(11) H HIS 51 + QG2 THR 56 OK 24 83 85 34 3.2-4.3 7.1/248=16, 7.4/1775=14, 2091/2078=8 H ALA 117 - QG2 THR 356 far 0 92 0 - 5.5-6.5 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.43: H LEU 62 + QG2 THR 56 OK 43 90 48 100 4.9-6.2 3.6/1768=85, 173/894=74, 175/1776=57, 7.5/1767=37...(9) HE1 HIS 51 - QG2 THR 56 far 4 78 5 - 5.5-6.6 H GLN 64 - QG2 THR 56 far 0 99 0 - 6.0-6.8 Violated in 13 structures by 0.25 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.94: H GLU 53 + QG2 THR 56 OK 94 95 100 99 1.5-2.8 2093/2078=64, 4.0/2582=58, 61/248=53, 4.0/2081=46...(12) H GLU 54 - QG2 THR 56 far 0 100 0 - 5.3-6.1 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 3.1-3.9 865=96, 862/1767=71, 2250/2236=66, 172/894=55...(10) Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD1 LEU 73 + QD2 LEU 373 OK 92 99 100 92 1.6-2.6 1930=48, 2.1/1909=21, 4280/3134=16, ~1930=15...(23) ?HB3 LEU 73 + QD2 LEU 73 OK 32 39 100 81 2.2-3.0 206/207=38, 1103/1102=24, 3115/3133=14, 210/211=11...(14) QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.3-9.0 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 7.3-9.1 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 3 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.2-3.0 1919/2.1=88, 1896/2.1=74, 1911/3.1=68, 1894=66...(15) QD2 LEU 87 + QD2 LEU 373 OK 87 87 100 99 1.8-3.0 4229/2.1=69, 4223/2.1=53, 4222=47, 2.1/4271=46...(14) QD2 LEU 87 + QD2 LEU 73 OK 83 87 100 95 1.4-2.8 3134=43, 2.1/3133=29, ~1933=23, 4.7/1102=21...(19) HG LEU 65 - QD2 LEU 373 far 0 99 0 - 6.9-9.6 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.0-9.5 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 7.5-9.7 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.9-9.8 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 6 assignments used, quality = 0.20: ?HB3 LEU 73 + QD2 LEU 73 OK 20 87 100 23 2.2-3.0 998/5.0=10, 853/2.1=9, 1920/2.1=4, 3169/3133=3 ?HB3 LEU 73 - QD2 LEU 373 far 2 87 3 - 3.9-4.7 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.1-9.0 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 8.1-9.9 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 8.4-10.6 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.97 A increased from 3.35 A): 2 out of 14 assignments used, quality = 0.56: HG2 ARG 70 + QD2 LEU 373 OK 43 62 85 82 1.6-4.8 3.0/1783=44, 3117/3133=16, 3114/3134=15, 2574/3067=14...(13) HG2 ARG 70 + QD2 LEU 73 OK 22 62 50 73 2.4-5.1 3117/4186=28, 3114/4222=24, 2574/3067=20, 3.0/1783=18...(9) QB LEU 84 - QD2 LEU 73 far 9 87 10 - 2.9-5.9 QE MET 83 - QD2 LEU 73 far 0 100 0 - 4.1-5.4 QB LEU 84 - QD2 LEU 373 far 0 87 0 - 4.5-7.4 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 4.9-7.2 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 5.1-7.6 QE MET 83 - QD2 LEU 373 far 0 100 0 - 5.5-6.5 HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 5.7-7.5 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 7.8-10.7 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 8.0-9.8 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.9-10.7 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 9.6-12.0 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 9.9-12.1 Violated in 1 structures by 0.01 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.78 A increased from 3.36 A): 2 out of 4 assignments used, quality = 0.79: HD2 ARG 70 + QD2 LEU 373 OK 70 99 88 81 1.6-4.2 3.0/1782=35, 2606/5.2=17, 1922/2.1=17, 1899/3.1=14...(13) HD2 ARG 70 + QD2 LEU 73 OK 29 99 45 66 2.0-5.6 3.0/1782=19, 2570/3067=18, 1922/2.1=15, 2570/4186=14...(11) HA LEU 73 - QD2 LEU 73 far 7 100 8 - 3.6-4.1 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 5.5-6.0 Violated in 3 structures by 0.01 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD2 LEU 73 far 0 92 0 - 4.9-5.8 HA MET 83 + QD2 LEU 373 far 0 92 0 - 6.9-8.2 Violated in 20 structures by 1.37 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 + QD2 LEU 373 far 0 99 0 - 5.6-6.9 HA GLU 67 + QD2 LEU 73 far 0 99 0 - 5.9-8.2 HA LEU 86 + QD2 LEU 73 far 0 89 0 - 6.7-7.4 HA GLU 76 + QD2 LEU 73 far 0 93 0 - 7.6-9.6 HA GLU 76 + QD2 LEU 373 far 0 93 0 - 7.9-9.8 HA LEU 86 + QD2 LEU 373 far 0 89 0 - 8.5-9.6 Violated in 16 structures by 0.23 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 0 out of 6 assignments used, quality = 0.00: H LEU 86 + QD2 LEU 73 far 0 72 0 - 4.9-6.5 HZ PHE 47 + QD2 LEU 73 far 0 92 0 - 6.0-7.1 HD1 TRP 72 + QD2 LEU 73 far 0 96 0 - 6.8-8.0 H LEU 86 + QD2 LEU 373 far 0 72 0 - 7.4-9.0 HZ PHE 47 + QD2 LEU 373 far 0 92 0 - 7.5-8.9 HD1 TRP 72 + QD2 LEU 373 far 0 96 0 - 8.5-9.7 Violated in 20 structures by 1.06 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 10 assignments used, quality = 0.84: HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 99 2.3-4.3 207=65, 2.4/218=51, 4.3/211=49, 204/3.1=48...(12) H TRP 72 + QD2 LEU 73 OK 55 70 80 100 3.9-5.0 1926/2.1=72, 234/3.1=56, 1935/2.1=54, 4.7/1789=43...(11) HZ2 TRP 72 - QD2 LEU 73 far 5 99 5 - 4.2-5.9 H TRP 72 - QD2 LEU 373 far 3 70 5 - 4.2-5.7 HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 4.6-5.8 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.5-6.7 H GLU 67 - QD2 LEU 373 far 0 87 0 - 6.6-7.7 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 6.6-7.6 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.6-8.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 4.0-4.8 1102=100, 1103/3.1=59, 1104/3133=39, 1106/3134=36...(7) H LEU 87 - QD2 LEU 373 far 0 100 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.7-4.3 106=97, 1928/2.1=89, 1936/2.1=79, 752/3.1=75...(18) H LEU 73 - QD2 LEU 373 far 7 99 8 - 4.3-5.5 H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.6-8.5 H ARG 78 - QD2 LEU 373 far 0 59 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.94: H ARG 74 + QD2 LEU 73 OK 90 99 90 100 2.6-5.3 5.0=100 H ARG 74 + QD2 LEU 373 OK 47 99 50 95 3.4-6.1 1929/2.1=38, 1001=35, 5.0/1930=33, 313/7.8=28...(12) Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 0 out of 2 assignments used, quality = 0.00: HE1 TRP 72 + QD2 LEU 73 far 0 98 0 - 6.0-7.4 HE1 TRP 72 + QD2 LEU 373 far 0 98 0 - 8.3-9.2 Violated in 20 structures by 1.46 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.95: H ALA 42 + QB ALA 42 OK 93 100 100 93 2.0-2.1 700=87, 4.6/698=15, 701/5.7=10, ~700=10...(8) H ALA 43 + QB ALA 42 OK 27 78 45 77 2.4-2.9 3.5=46, 4.6/700=18, 1654/4.6=15, 129/5.0=10...(9) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 8.4-10.6 H VAL 119 - QB ALA 102 far 0 43 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.52 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.3-4.6 457/2.9=79, 5.3=63, 1134/5.6=44, 3438/3448=44...(17) H GLY 127 - QB ALA 102 far 1 52 3 - 2.8-15.3 Violated in 2 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.4-2.8 242=97, 230/2.9=52, 3.0/3558=37, 495/1218=20...(15) H ILE 100 - QB ALA 102 far 0 100 0 - 4.5-4.9 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.1-9.6 H TRP 72 - QB ALA 42 far 0 47 0 - 9.5-11.4 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.8-10.9 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 = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.1-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.6-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.62: HB2 PRO 98 + QB ALA 102 OK 62 81 100 77 3.6-4.2 2.3/3448=56, ~3437=32, ~484=17, 5.5/440=7 QG GLN 105 - QB ALA 102 far 0 78 0 - 5.2-6.0 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.6-6.4 Violated in 2 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.95 A increased from 4.40 A): 2 out of 6 assignments used, quality = 0.93: QD ARG 46 + QB ALA 42 OK 86 99 100 87 4.0-4.8 1580/4.5=58, 694/3.5=52, 682/8.3=20, 712/6.0=17 QD ARG 103 + QB ALA 102 OK 53 66 80 99 3.2-5.6 3560/242=72, 3552/3558=70, 6.4=46, 3561/6.2=33...(8) HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.1-7.3 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.5-8.3 QD ARG 124 - QB ALA 102 far 0 38 0 - 8.0-13.2 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-2.8 3.6=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.4-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.7-10.8 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 2.0-3.7 3.6=100 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 4.5-8.0 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 6.3-10.6 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 3.4-3.8 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 7.6-9.6 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 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.7-3.0 3.0=100 QB PRO 40 + HB2 ARG 44 OK 28 100 48 59 4.2-5.8 695/7.0=31, 1629/5.8=22, 251/256=17, 1830/2.9=8 HB3 TRP 72 - HB2 ARG 44 far 0 68 0 - 6.3-8.2 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 1 assignment used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 3.4-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.6-2.0 1.8/1810=88, 4.1/1846=53, 4.1/745=52, 4.4/1843=40...(9) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 98 3.0-3.6 1.8/1809=71, 674/1846=49, 4.1/745=46, 4.4/1843=35...(8) QD ARG 46 - HA ARG 44 far 2 71 3 - 4.5-6.3 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.6-9.9 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 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.5-2.9 3.0=100 QB PRO 40 - HB3 ARG 44 far 0 100 0 - 5.8-7.1 HB3 TRP 72 - HB3 ARG 44 far 0 68 0 - 7.7-9.6 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 4 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.7 3.6=100 HB2 CYS 69 - HB3 ARG 44 far 5 92 5 - 5.4-9.8 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 9.2-10.9 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.93 A increased from 4.15 A): 1 out of 7 assignments used, quality = 0.32: HB2 LEU 86 + HD2 ARG 44 OK 32 85 93 41 2.8-5.6 ~3058=24, 3074/185=18, 3074/1838=5 QE MET 83 - HD2 ARG 44 far 0 63 0 - 7.4-9.6 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 8.1-8.9 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 9.5-11.9 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 9.7-11.5 HG2 ARG 70 - HD2 ARG 344 far 0 100 0 - 9.9-14.0 Violated in 2 structures by 0.07 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 82 + HD2 ARG 44 far 0 78 0 - 8.1-9.9 QB ARG 70 + HD2 ARG 44 far 0 100 0 - 9.2-10.5 QG PRO 75 + HD2 ARG 344 far 0 97 0 - 9.3-11.0 QB ARG 70 + HD2 ARG 344 far 0 100 0 - 9.6-11.8 Violated in 20 structures by 3.40 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 85 + HD3 ARG 44 far 0 76 0 - 7.6-11.0 HB2 LEU 89 + HD3 ARG 44 far 0 57 0 - 8.4-12.2 HB2 MET 83 + HD3 ARG 44 far 0 90 0 - 8.5-11.9 Violated in 20 structures by 3.07 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 2.9=100 QD1 LEU 73 - HG3 ARG 44 far 0 73 0 - 8.2-10.1 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.3-9.3 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 5.7-7.6 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 6 assignments used, quality = 0.83: QB ALA 43 + HG3 ARG 44 OK 83 85 100 98 4.0-5.1 3.6/707=69, 6.6=50, 1825/2.9=44, 1629/4.0=32...(7) QG ARG 48 - HG3 ARG 44 lone 3 63 65 6 2.7-6.6 1825/2.9=5 HG LEU 45 - HG3 ARG 44 far 0 71 0 - 7.1-8.9 QG ARG 66 - HG3 ARG 344 far 0 100 0 - 9.5-11.9 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.32 A increased from 5.01 A): 2 out of 3 assignments used, quality = 0.79: QB ALA 43 + HB3 ARG 44 OK 74 99 75 100 5.0-5.5 716/3.8=87, 5.8=78, 1824/2.9=63, 1629/3.0=45...(8) HG LEU 45 + HB3 ARG 44 OK 20 95 25 85 4.3-7.1 1949/4.6=63, 758/6.5=42, 8.3=26, 666/7.5=7 QG ARG 48 - HB3 ARG 44 lone 8 90 83 10 2.9-5.9 6.9/3237=7, 1824/2.9=2, 258/261=1 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.4-2.8 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 18 92 20 - 3.6-6.9 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 8.0-12.3 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-2.6 4.0=100 QB PRO 40 - HG3 ARG 44 far 12 100 13 - 4.8-6.6 HB3 TRP 72 - HG3 ARG 44 far 0 68 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.5 3.0=100 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 8.3-13.5 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.4 4.0=100 QB PRO 40 - HG2 ARG 44 poor 12 100 28 45 3.4-7.3 695/7.7=23, 1629/6.6=16, 1807/2.9=14 HB3 TRP 72 - HG2 ARG 44 far 2 68 3 - 4.9-8.8 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 4.8-8.4 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 7.2-12.9 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.66: HD1 TRP 72 + HD3 ARG 44 OK 66 68 98 99 2.1-5.5 2.6/1836=76, 648/2.9=64, 1842/1149=54, ~263=47...(8) HZ PHE 47 - HD3 ARG 44 far 2 76 3 - 5.4-7.7 H LEU 86 - HD3 ARG 44 far 0 95 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 5.50 A increased from 4.89 A): 2 out of 3 assignments used, quality = 0.94: QE PHE 47 + HD3 ARG 44 OK 79 93 90 95 2.9-5.9 ~1837=61, 1838/1.8=45, ~303=44, 319/3.0=29...(8) HZ2 TRP 72 + HD3 ARG 44 OK 71 87 83 100 4.0-5.7 185/1.8=85, 199/3.0=73, 2.8/1836=73, 5.0/1832=51...(7) HH2 TRP 72 - HD3 ARG 44 far 0 92 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 2.5-4.8 715/3.6=84, 3.0/1149=83, 5.8=79, 709/3.0=56...(11) 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 1.9-3.9 253=76, 2.6/1832=72, 263/3.0=67, ~185=66...(14) 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 = 0.87: QD PHE 47 + HD2 ARG 44 OK 87 99 100 88 2.9-4.9 303/3.0=61, 2.2/1838=42, ~1833=32, ~319=22 Violated in 0 structures by 0.00 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.98: HZ2 TRP 72 + HD2 ARG 44 OK 86 87 100 99 3.3-4.3 185=72, 199/3.0=67, ~253=56, ~1836=49...(8) QE PHE 47 + HD2 ARG 44 OK 86 93 98 94 2.5-5.0 2.2/1837=68, ~303=39, 1833/1.8=38, 319/3.0=27...(7) HH2 TRP 72 - HD2 ARG 44 far 0 92 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.9-3.6 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 2.1-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A): 1 out of 3 assignments used, quality = 0.69: HD1 TRP 72 + HA ARG 44 OK 69 87 80 100 4.2-5.7 54/3.0=69, 1651/4.8=66, 1832/1149=54, ~256=49...(8) HZ PHE 47 - HA ARG 44 far 7 92 8 - 5.6-6.2 H LEU 86 - HA ARG 44 far 0 100 0 - 9.2-11.3 Violated in 6 structures by 0.08 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 2 out of 4 assignments used, quality = 0.95: QE PHE 47 + HA ARG 44 OK 94 97 100 96 3.9-4.3 4.4/1810=61, 4.4/1809=56, 6.3/745=35, 6.5/1846=35...(8) HZ2 TRP 72 + HA ARG 44 OK 24 99 25 98 4.8-6.2 199/4.0=66, 185/5.2=54, 5.0/1842=46, ~256=42...(7) H TRP 72 - HA ARG 44 far 0 95 0 - 8.7-9.9 H GLU 67 - HA ARG 44 far 0 60 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.1-3.4 676=76, 674/1810=71, 397/663=69, 4.1/1809=62...(10) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 4.5-4.8 663=99, 126/3.6=92, 127/3.0=78, 397/1846=64...(17) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.8-3.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 3.0-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.47 A increased from 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 4.6-5.3 4.8=100 H LEU 93 - HG2 ARG 44 far 0 83 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.06 A increased from 4.76 A): 2 out of 9 assignments used, quality = 0.96: QD PHE 92 + HA LEU 362 OK 94 100 95 99 4.0-5.1 186/3.0=74, ~132=52, ~187=50, 2.2/112=39...(10) QD PHE 92 + HA LEU 62 OK 37 100 40 92 4.7-5.6 147/3.9=58, 145/4.3=36, 1721/1715=32, 2301/778=22...(9) H PHE 50 - HA LEU 62 far 0 71 0 - 5.5-7.2 HZ PHE 92 - HA LEU 362 far 0 63 0 - 6.9-7.9 HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.9-8.4 H PHE 50 - HA LEU 45 far 0 52 0 - 7.3-8.2 H LEU 96 - HA LEU 62 far 0 92 0 - 7.6-8.5 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.3-9.5 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.96: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.3-4.6 234/2.9=85, 315/3.0=74, 291/3.6=71, 1926/4.1=68...(8) HZ2 TRP 72 - HA LEU 73 far 2 99 3 - 5.6-6.5 QE PHE 47 - HA LEU 73 far 0 97 0 - 7.6-9.4 H TRP 72 - HA LEU 373 far 0 96 0 - 8.7-9.8 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 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.8-3.5 3.6=100 H ARG 74 - HA LEU 373 far 0 99 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.8-9.4 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 96 3.2-3.6 619=77, 1318/4004=25, 1320/4.5=25, 3917/887=21...(8) H GLY 128 - HA LEU 118 far 0 100 0 - 5.3-14.8 H VAL 104 - HA LEU 118 far 0 78 0 - 6.4-7.5 H ALA 115 - HA LEU 118 far 0 100 0 - 7.3-7.8 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 99 100 100 100 3.8-4.6 5.5=94, 1.7/1859=87, ~1155=44, 6.7/427=23 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.80: HE21 GLN 91 + HA GLN 91 OK 80 81 100 99 4.3-4.7 5.5=81, 1.7/1858=75, 433/1861=55, ~1155=39...(6) HE22 GLN 101 - HA GLN 91 far 0 83 0 - 9.7-10.4 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: H ALA 95 + HA GLN 91 far 0 100 0 - 6.2-6.6 HE21 GLN 101 + HA GLN 91 far 0 100 0 - 8.6-10.0 Violated in 20 structures by 1.21 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.77 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.98: H GLY 94 + HA GLN 91 OK 98 100 100 98 4.5-4.7 430/3.6=60, 435/5.4=50, 438/1863=48, 433/1859=43...(8) H GLU 90 - HA GLN 91 far 2 63 3 - 4.8-5.1 H ALA 61 - HA GLN 91 far 0 93 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 H ARG 70 - HA GLN 91 far 0 57 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 4 assignments used, quality = 0.91: H LEU 93 + HA GLN 91 OK 91 92 100 99 4.0-4.3 421/3.6=78, 438/1861=65, 444/5.9=50, 6.9=45...(8) H LEU 62 - HA GLN 91 far 0 100 0 - 8.4-9.5 H LEU 45 - HA GLN 91 far 0 99 0 - 8.8-9.8 H GLN 64 - HA GLN 91 far 0 97 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.93: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.9-3.2 440/2.9=66, 107=61, 3289/881=60, 432/3.6=57...(14) HE22 GLN 59 - HA LEU 393 far 0 87 0 - 5.7-6.6 H LEU 96 - HA LEU 93 far 0 100 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 4.5-4.8 431/3.6=89, 445/1864=76, 439/2.9=76, 2.9/3274=69...(15) HE21 GLN 101 - HA LEU 93 far 2 100 3 - 4.3-6.6 HE21 GLN 59 - HA LEU 393 far 0 100 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.4-3.5 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.2-7.7 H ALA 117 - HA LEU 93 far 0 100 0 - 8.7-9.7 H ALA 61 - HA LEU 393 far 0 68 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-2.6 2.9=100 H LEU 62 - HA LEU 393 far 0 96 0 - 9.1-9.8 H LEU 62 - HA LEU 93 far 0 96 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.0-6.2 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 2.2-3.9 665/1.8=90, 4.6=86, 125/1870=63, 671/3.1=58...(14) 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 2.8-3.4 4.0=87, 685/1.8=86, 1953/1942=52, 1949/3.0=50...(12) 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 7 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.2-2.4 883=99, 885/1.8=62, 179/899=42, 877/1874=32...(17) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.2 685=91, 687/1.8=63, 125/665=39, 1950/3.1=35...(14) H LEU 62 - HB2 LEU 362 far 0 99 0 - 5.1-6.6 H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.4-7.0 H LEU 93 - HB2 LEU 362 far 0 98 0 - 7.0-8.0 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.8-8.7 H GLN 64 - HB2 LEU 362 far 0 100 0 - 9.5-10.8 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 2.4-3.0 665=91, 667/1.8=76, 125/685=64, 671/3.1=52...(15) Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 0 out of 8 assignments used, quality = 0.00: HA GLN 59 + HB3 LEU 62 far 5 100 5 - 3.8-5.8 HA PRO 112 + HB3 LEU 362 far 0 76 0 - 5.2-6.8 HA LEU 89 + HB3 LEU 362 far 0 81 0 - 6.1-7.8 HA GLN 59 + HB3 LEU 362 far 0 100 0 - 6.6-7.7 HA GLN 91 + HB3 LEU 62 far 0 95 0 - 7.1-9.6 HA PRO 112 + HB3 LEU 62 far 0 76 0 - 7.8-8.7 HA GLN 91 + HB3 LEU 362 far 0 95 0 - 8.2-9.9 HA LEU 89 + HB3 LEU 62 far 0 81 0 - 8.3-9.8 Violated in 18 structures by 0.56 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.30 A increased from 4.05 A): 1 out of 11 assignments used, quality = 0.97: HA GLN 59 + HB2 LEU 62 OK 97 100 98 100 2.5-4.3 2198=98, 877/883=69, 2216/1878=43, 2195/780=24...(8) HA PRO 112 - HB2 LEU 362 far 0 76 0 - 4.8-5.7 HA ARG 46 - HB2 LEU 45 far 0 73 0 - 4.8-5.2 HA GLN 59 - HB2 LEU 362 far 0 100 0 - 6.3-7.0 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 6.6-8.5 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 7.9-8.7 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 8.0-9.7 HA GLN 91 - HB2 LEU 362 far 0 95 0 - 8.7-9.9 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 9.1-10.4 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.1-11.2 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 9.9-11.4 Violated in 2 structures by 0.01 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 4.71 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.72: HA ALA 43 + HB2 LEU 45 OK 72 78 100 92 4.3-4.7 1576/665=54, 5.4/1583=48, 6.7/685=32, 1584/5.9=29...(7) HA GLU 90 - HB2 LEU 362 far 0 95 0 - 9.6-10.7 Violated in 1 structures by 0.00 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.3-3.6 4.0=90, 883/1.8=87, 179/901=48, 2300/3.0=33...(19) H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.2-6.8 H LEU 62 - HB3 LEU 362 far 0 96 0 - 5.3-7.3 H LEU 93 - HB3 LEU 362 far 0 100 0 - 6.8-8.7 H LEU 93 - HB3 LEU 62 far 0 100 0 - 7.5-8.9 H GLN 64 - HB3 LEU 362 far 0 100 0 - 8.9-10.4 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 5 assignments used, quality = 0.92: H ALA 63 + HB2 LEU 62 OK 92 97 95 100 2.3-4.2 899=96, 179/883=76, 901/1.8=65, 2216/1874=37...(10) H ALA 63 - HB2 LEU 362 far 0 97 0 - 6.4-7.9 H HIS 51 - HB2 LEU 62 far 0 95 0 - 8.0-8.6 H ALA 117 - HB2 LEU 362 far 0 78 0 - 9.2-10.7 H GLU 90 - HB2 LEU 362 far 0 98 0 - 9.4-10.9 Violated in 1 structures by 0.01 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.50 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 4.4-5.5 4006/4013=98, 1882/1.8=95, 4002/3.0=84, 616/1327=78...(8) Violated in 2 structures by 0.00 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.6-4.4 4.6=94, 1301/1.8=91, 593/1327=72, 3989/3.0=55...(17) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.9-4.6 4006/3.1=85, 616/1326=67, 4002/3.0=67, 1879/1.8=60...(6) 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 = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.4-4.2 4.6=94, 593/1326=78, 1881/1.8=77, 3985/3.0=58...(17) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.50 A increased from 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.9-5.5 617/3986=88, 1319=87, 1318/3.0=79, 621/1882=57...(11) H VAL 104 + HB2 LEU 122 OK 37 98 68 55 4.1-6.1 726/3.1=37, ~452=17, 4.7/568=14 H GLY 128 - HB2 LEU 122 far 4 89 5 - 4.4-12.1 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 6 assignments used, quality = 0.92: HA LEU 86 + HB3 LEU 89 OK 92 100 95 97 1.9-4.5 1888/1.8=58, 408/1146=52, 3088/1131=49, 3.6/1108=26...(8) HA GLU 67 - HB3 LEU 389 far 0 73 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 5.06 A increased from 4.50 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 86 + HB2 LEU 89 OK 93 97 98 98 2.4-4.9 1886/1.8=83, 3088/3.9=58, 3087/4.6=57, 1152/8.0=23 HA GLU 67 - HB2 LEU 389 far 0 96 0 - 6.6-9.8 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 1.6-3.2 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 1.7-3.4 4.6=99, 1144/1.8=96, 412/1131=72, 1145/3.0=66...(9) H ALA 63 - HB3 LEU 389 far 0 60 0 - 7.7-9.8 H GLY 94 - HB3 LEU 89 far 0 87 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.2-3.0 2.1/1919=99, 2.1/1896=94, 3.1/1900=89, 1789/753=74...(16) QD2 LEU 73 -?HB3 LEU 373 poor 17 100 23 75 3.9-4.7 1930/1919=45, 243/1900=20, 4186/3116=17, 1001/999=12...(9) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.2 1919=100, 2.1/1896=91, 3.1/1900=85, 1928/753=80...(15) QD1 LEU 73 -?HB3 LEU 373 far 2 99 3 - 4.1-5.0 Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.2-3.0 2.1/1919=98, 3.0/1900=87, 2.1/1894=76, 1936/753=74...(8) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 1 out of 12 assignments used, quality = 0.95: QE MET 83 +?HB3 LEU 73 OK 95 100 95 100 3.2-5.1 2648/2649=77, 4128/753=75, 3.3/1898=74, 3.3/2961=71...(8) HG2 ARG 70 -?HB3 LEU 373 poor 20 73 43 63 3.2-7.9 3.0/1899=29, 1782/1780=22, 1902/1900=18, 3117/3116=13 QB LEU 84 -?HB3 LEU 73 far 2 95 3 - 4.7-7.9 Violated in 1 structures by 0.02 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 6 assignments used, quality = 0.86: HG3 MET 83 +?HB3 LEU 73 OK 86 98 88 100 2.4-5.6 1.8/2961=95, 751/753=84, 3.3/1897=79, 2956/1894=76...(8) Violated in 2 structures by 0.01 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-2.7 2649=100, 3.0/753=95, 2.9/1900=94, 4.1/1919=88...(10) HD2 ARG 70 +?HB3 LEU 373 OK 47 100 60 78 2.5-7.0 2606/999=30, 1922/1919=24, 1783/1780=23, 239/1900=19...(8) HD2 ARG 70 -?HB3 LEU 73 far 3 100 3 - 4.5-9.0 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1919/3.1=86, 1896/3.0=76, 2649/2.9=75...(11) 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 10 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 87 97 100 90 1.8-1.8 1918/3.1=60, 754/4.0=33, 1003/4.6=31, 236/2.9=27...(7) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 64 69 100 94 2.2-3.0 1936/752=61, 1910=39, 2.1/1920=37, 4.3/235=30...(6) HG LEU 73 - HB2 LEU 373 far 0 81 0 - 4.7-6.4 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 7.8-10.6 QD1 LEU 65 - HB2 LEU 373 far 0 89 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 3 out of 26 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 2.7-4.3 1897/1.8=65, 2648/2.9=64, 4128/4.0=57, 1921/3.1=45...(17) QE MET 83 +?HB3 LEU 73 OK 78 90 93 93 3.2-5.1 4128/752=75, 2648/235=36, 3.3/1903=30, 996/998=24 HG2 ARG 70 + HB2 LEU 373 OK 51 73 80 87 2.1-6.7 1782/3.1=49, ~1783=27, 3.0/239=16, ~1899=15...(12) QB LEU 84 - HB2 LEU 73 far 7 95 8 - 3.6-6.9 HG2 ARG 70 -?HB3 LEU 373 lone 3 62 43 10 3.2-7.9 3.0/239=8, 1782/243=2 QB LEU 84 -?HB3 LEU 73 far 2 83 3 - 4.7-7.9 HB3 ARG 74 - HB2 LEU 73 far 2 60 3 - 4.6-7.2 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 5.2-8.5 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 5.8-8.5 HB3 ARG 74 - HB2 LEU 373 far 0 60 0 - 6.2-9.6 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.8-9.8 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 7.4-10.5 QE MET 83 - HB2 LEU 373 far 0 100 0 - 7.7-9.3 QB LEU 84 - HB2 LEU 373 far 0 95 0 - 7.8-10.3 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 5.12 A increased from 4.82 A): 2 out of 18 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 2.1-5.0 2956/3.1=68, 751/4.0=64, ~2961=57, ~2949=45...(21) HG3 MET 83 +?HB3 LEU 73 OK 57 82 73 96 2.4-5.6 751/752=91, 3.3/1902=31, 2956/243=25, 2955/1920=21 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 6.8-9.5 QB GLN 71 - HB2 LEU 373 far 0 100 0 - 7.2-9.0 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 7.9-11.9 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.9-8.4 QB GLU 67 - HB2 LEU 373 far 0 93 0 - 7.9-10.0 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.8-11.0 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 9.2-13.0 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 2 assignments used, quality = 0.93: HA ARG 70 +?HB3 LEU 73 OK 93 95 100 98 2.7-4.4 319/753=85, 3.0/991=67, 1905/1900=40, 6.0/2559=30 HA ARG 70 -?HB3 LEU 373 far 9 95 10 - 5.3-6.9 Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 3 out of 4 assignments used, quality = 0.99: HA ARG 70 + HB2 LEU 73 OK 92 95 100 97 4.0-5.1 1904/1.8=80, 319/4.0=56, ~991=52, ~992=31 HA ARG 70 +?HB3 LEU 73 OK 70 83 100 85 2.7-4.4 319/752=85 HA ARG 70 + HB2 LEU 373 OK 40 95 80 54 4.5-6.1 2688/2679=35, 3.9/1902=16, 214/239=14 HA ARG 70 -?HB3 LEU 373 far 4 83 5 - 5.3-6.9 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 3 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.8-3.5 753=100, 1928/1919=93, 3.0/2649=91, 4.0/1900=85...(14) 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 7 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 3.5-4.0 4.0=100 H LEU 73 +?HB3 LEU 73 OK 89 89 100 100 2.8-3.5 752=100, 3.0/235=41, 290/998=36, 1936/1910=35...(9) H LEU 73 - HB2 LEU 373 far 0 99 0 - 6.3-8.0 H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.5-8.2 H ARG 78 - HB2 LEU 373 far 0 63 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 2 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 OK 83 100 90 92 2.2-3.7 1930/2.1=36, 3134/4229=27, ~1930=22, 1931=21...(19) 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 5 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 89 92 100 97 2.2-3.0 752/1936=82, 1920/2.1=38, 235/4.3=35, 241=32...(7) HB2 LEU 73 - HG LEU 373 far 0 100 0 - 4.7-6.4 HG3 GLN 91 - HG LEU 73 far 0 83 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.1/1919=88, 3.0/1896=78, 2.9/2649=77...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 0 out of 10 assignments used, quality = 0.00: QE MET 83 + HG LEU 73 far 7 100 8 - 3.6-5.6 HB3 ARG 74 + HG LEU 73 far 0 81 0 - 4.7-7.3 HB3 ARG 74 + HG LEU 373 far 0 81 0 - 5.1-9.1 QB LEU 84 + HG LEU 373 far 0 81 0 - 5.2-9.6 QB LEU 84 + HG LEU 73 far 0 81 0 - 5.5-8.7 HG LEU 86 + HG LEU 73 far 0 60 0 - 5.7-8.0 QE MET 83 + HG LEU 373 far 0 100 0 - 6.2-8.1 HB2 LEU 86 + HG LEU 73 far 0 96 0 - 6.6-9.6 HG2 ARG 78 + HG LEU 73 far 0 99 0 - 7.6-12.4 HG LEU 86 + HG LEU 373 far 0 60 0 - 9.9-11.2 Violated in 18 structures by 0.39 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 373 far 0 97 0 - 7.1-10.5 HG3 GLU 76 + HG LEU 73 far 0 97 0 - 7.3-12.0 HB VAL 88 + HG LEU 73 far 0 63 0 - 8.5-12.0 Violated in 20 structures by 2.91 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 3 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 3.5-4.2 4.3=100 HD2 ARG 70 + HG LEU 373 OK 54 100 58 95 1.8-7.1 1783/2.1=66, ~1782=34, 2606/5.5=29, 1922/2.1=25...(11) HD2 ARG 70 + HG LEU 73 OK 25 100 38 66 2.4-7.0 1783/2.1=28, 1922/2.1=21, ~1782=18, 1783/1931=12...(7) HA LEU 73 - HG LEU 373 far 0 100 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 + HG LEU 373 OK 22 100 28 82 1.6-4.1 1930/2.1=30, 2.1/1909=22, ~1930=15, 4277=14...(15) ?HB3 LEU 73 - HG LEU 73 poor 15 39 100 38 2.2-3.0 1777/2.1=12, 755/1936=8, 237/4.3=7, 210/1934=5...(8) QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 3.23 A increased from 2.59 A): 2 out of 10 assignments used, quality = 0.79: ?HB3 LEU 73 + QD1 LEU 73 OK 73 96 100 76 2.3-3.2 1932/2.1=28, 1901/3.1=19, 1003/5.0=18, 209/210=18...(10) QD1 LEU 87 + QD1 LEU 73 OK 22 93 25 92 3.0-3.9 3115=44, 1933/3.1=34, 3133/2.1=25, 2.1/3125=19...(17) QD1 LEU 84 - QD1 LEU 373 far 12 93 13 - 2.8-4.5 QD1 LEU 84 - QD1 LEU 73 far 7 93 8 - 2.6-5.8 QD1 LEU 87 - QD1 LEU 373 far 2 93 3 - 3.3-4.5 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.7-9.1 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 7.1-9.4 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 9.3-11.1 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.25 A increased from 3.06 A): 1 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.3-3.2 1895=79, 1896/2.1=71, 1900/3.1=66, 753/1928=60...(15) QD2 LEU 87 - QD1 LEU 373 far 11 65 18 - 3.0-4.2 QD2 LEU 87 - QD1 LEU 73 far 2 65 3 - 3.0-4.8 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.8-9.6 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 8.9-11.1 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 9.3-11.7 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.2-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 87 92 100 95 2.3-3.2 752/1928=72, 1910/2.1=36, 242=29, 235/4.1=27...(9) HB2 LEU 73 + QD1 LEU 373 OK 38 100 45 84 3.0-4.3 3.1/1930=31, 242=19, ~1930=15, 243/2.1=14...(15) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 4.13 A increased from 3.30 A): 2 out of 14 assignments used, quality = 0.92: QE MET 83 + QD1 LEU 73 OK 88 99 90 99 3.3-4.3 2648/4.1=39, 4128/4.7=38, 1897/3.1=36, ~2956=30...(19) HB3 ARG 74 + QD1 LEU 73 OK 37 90 60 69 2.5-4.6 6.7/1928=23, 6.8/1919=22, 6.9=22, 3.9/1002=21 HB3 ARG 74 - QD1 LEU 373 far 16 90 18 - 3.3-5.8 HG LEU 87 - QD1 LEU 373 far 8 65 13 - 4.0-5.2 HG LEU 87 - QD1 LEU 73 far 8 65 13 - 4.1-5.0 QE MET 83 - QD1 LEU 373 far 0 99 0 - 4.4-5.5 QB LEU 84 - QD1 LEU 73 far 0 68 0 - 4.7-7.6 QB LEU 84 - QD1 LEU 373 far 0 68 0 - 4.7-6.7 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 6.0-8.0 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.3-9.4 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 7.1-9.3 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 7.3-10.2 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 7.8-8.9 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 3 out of 6 assignments used, quality = 0.99: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.2-3.6 4.1=90, 2.9/1919=71, 3.0/1928=64, ~1781=35...(34) HD2 ARG 70 + QD1 LEU 373 OK 54 100 63 86 1.8-6.6 1783/2.1=50, ~1782=22, 2606/5.2=19, 1899/3.1=16...(12) HD2 ARG 70 + QD1 LEU 73 OK 46 100 65 71 1.5-6.4 1783/2.1=21, 2570/4270=18, 1783/1777=17, 2570/4312=17...(11) QD ARG 74 - QD1 LEU 73 poor 20 60 33 - 2.9-5.7 QD ARG 74 - QD1 LEU 373 far 2 60 3 - 4.0-7.0 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 84 + QD1 LEU 73 far 2 78 3 - 4.3-6.6 HA LEU 84 + QD1 LEU 373 far 0 78 0 - 4.7-6.1 HA VAL 88 + QD1 LEU 73 far 0 71 0 - 8.4-9.8 HA VAL 88 + QD1 LEU 373 far 0 71 0 - 9.3-10.3 Violated in 17 structures by 0.53 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 73 far 0 100 0 - 5.6-7.1 HA MET 83 + QD1 LEU 373 far 0 100 0 - 6.6-8.0 Violated in 20 structures by 1.44 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 99 100 100 100 1.9-3.7 211/2.1=65, 210=61, 208/3.1=56, 2.5/217=42...(15) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.3-3.6 217=46, 2.5/210=44, 218/2.1=40, ~207=40...(21) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 4.4-5.3 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 1 out of 10 assignments used, quality = 0.75: H TRP 72 + QD1 LEU 73 OK 75 76 100 99 1.8-3.6 234/3.1=58, 1935/2.1=55, 4.7/1928=52, 1341/2.1=39...(11) HH2 TRP 72 - QD1 LEU 73 far 2 60 3 - 4.4-5.6 H TRP 72 - QD1 LEU 373 far 0 76 0 - 4.9-5.9 HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 5.8-6.7 HZ2 TRP 72 - QD1 LEU 73 far 0 100 0 - 5.9-7.0 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 7.2-8.0 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 7.5-8.6 H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.6-8.9 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 8.6-9.2 H GLU 67 - QD1 LEU 373 far 0 85 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 73 far 0 100 0 - 6.3-7.3 H LEU 87 + QD1 LEU 373 far 0 100 0 - 7.0-7.6 Violated in 20 structures by 1.30 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 1.5-2.6 755=71, 1936/2.1=55, 752/3.1=55, 1789/2.1=50...(20) H LEU 73 - QD1 LEU 373 far 0 100 0 - 4.2-5.1 Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.3-3.1 5.0=100 H ARG 74 + QD1 LEU 373 OK 94 100 100 94 2.3-5.0 1002=39, 1004/4196=36, 5.0/1930=32, 313/7.8=26...(12) Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 90 99 100 91 1.6-2.6 1777=40, 1909/2.1=19, 3133/4270=17, 3067/4312=16...(24) Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 3 out of 6 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 67 97 100 69 2.2-3.0 754/1789=26, 236/4.1=22, 241/3.1=19, 4277/2.1=15...(7) HG LEU 73 + QD2 LEU 373 OK 46 96 55 87 2.2-3.7 2.1/1930=34, 1909=30, ~1930=17, ~1777=15...(17) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.2-9.2 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 96 100 100 96 1.5-2.1 1933/3.1=36, 3133=31, 3115/2.1=31, 2.1/3134=29...(17) ?HB3 LEU 73 + QD2 LEU 73 OK 83 94 100 88 2.2-3.0 1918/2.1=63, 209/211=20, 205/207=18, 1003/5.0=13...(10) QD1 LEU 87 + QD2 LEU 373 OK 66 100 68 98 2.3-4.1 4270/2.1=67, 4271=43, 2.1/4222=38, ~4229=33...(14) QD1 LEU 84 - QD2 LEU 73 far 15 100 15 - 1.7-4.5 QD1 LEU 84 - QD2 LEU 373 far 0 100 0 - 3.5-5.5 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.1-7.4 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 5.5-7.6 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 7.5-9.0 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 8.2-10.4 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 7 assignments used, quality = 0.95: QD1 LEU 87 +?HB3 LEU 73 OK 95 100 100 95 1.8-3.7 3115/1919=44, 3133/1894=32, 3094/208=32, 205/204=31...(13) QD1 LEU 84 -?HB3 LEU 73 far 5 100 5 - 3.5-6.7 Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: HE3 TRP 72 + HG LEU 73 OK 96 96 100 100 1.8-4.7 211/2.1=82, 208/3.0=74, 210/2.1=60, ~218=40...(14) HZ3 TRP 72 + HG LEU 73 OK 68 68 100 100 1.7-4.1 ~207=57, ~211=55, 3089/4229=53, ~204=50...(21) HZ3 TRP 72 - HG LEU 373 far 0 68 0 - 5.0-7.2 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.20 A increased from 4.90 A): 1 out of 8 assignments used, quality = 0.81: H TRP 72 + HG LEU 73 OK 81 81 100 100 2.3-5.2 1926/2.1=91, 234/3.0=79, 4.7/1936=64, 1341/2.1=56...(11) HZ2 TRP 72 - HG LEU 73 far 0 100 0 - 5.3-7.7 H TRP 72 - HG LEU 373 far 0 81 0 - 5.4-8.8 QE PHE 47 - HG LEU 73 far 0 100 0 - 6.7-9.7 H GLU 67 - HG LEU 73 far 0 81 0 - 8.4-11.3 H GLU 67 - HG LEU 373 far 0 81 0 - 8.9-11.6 HZ2 TRP 72 - HG LEU 373 far 0 100 0 - 9.0-11.2 QE PHE 47 - HG LEU 373 far 0 100 0 - 9.5-11.3 Violated in 1 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 2.1-4.0 1928/2.1=82, 752/3.0=70, 1789/2.1=65, 5.2=52...(19) H LEU 73 - HG LEU 373 far 0 99 0 - 5.1-8.0 H ARG 78 - HG LEU 73 far 0 65 0 - 6.6-9.7 H ARG 78 - HG LEU 373 far 0 65 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 4.4-8.5 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 5.0-7.9 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.6-7.6 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 5.8-8.8 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 5 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 1 28 5 - 3.5-6.3 HG LEU 73 - QG ARG 374 far 0 28 0 - 4.3-8.7 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.24 A increased from 3.05 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 4.9-9.2 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 5.3-7.2 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 8.1-10.4 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 8.5-11.9 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 9 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 66 - QD1 LEU 389 far 0 39 0 - 3.7-5.9 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 4.5-8.3 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.5-6.3 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 6.1-10.1 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.9-9.5 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 9.3-11.4 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 9.4-13.1 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 13 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 98 100 100 98 2.2-2.4 3.1=82, ~1942=35, 1583/1948=29, 685/1950=25...(9) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 3.6-7.2 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 3.7-7.4 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.5-7.3 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 6.6-9.9 HG2 ARG 70 - QD1 LEU 389 far 0 56 0 - 6.8-11.0 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.1-10.2 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 7.5-10.2 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.5-10.9 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 8.8-13.3 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 8.9-11.6 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 1 out of 7 assignments used, quality = 0.91: HB3 LEU 45 + QD2 LEU 45 OK 91 99 100 92 2.2-2.4 3.1=65, 2.9/764=40, ~1941=20, 1870/1953=18...(8) QB ALA 115 - QD2 LEU 89 far 0 96 0 - 5.1-5.9 HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 5.6-8.5 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 7.0-8.9 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 7.9-9.8 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 8.6-11.6 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 8 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 far 0 81 0 - 3.2-5.2 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 3.7-6.6 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 6.8-7.0 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 7.2-8.0 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.3-10.3 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 1 out of 14 assignments used, quality = 0.70: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 - QD2 LEU 45 far 0 100 0 - 3.2-3.2 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 4.3-6.8 QB ARG 48 - QD2 LEU 45 far 0 65 0 - 4.3-5.5 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 5.6-8.1 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 6.6-8.2 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 7.3-9.3 HG2 ARG 70 - QD2 LEU 389 far 0 94 0 - 7.4-10.3 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.3-10.1 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 8.6-10.3 QE MET 83 - QD2 LEU 89 far 0 83 0 - 9.4-11.0 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 9.6-12.1 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.54 A increased from 3.33 A): 1 out of 6 assignments used, quality = 0.81: HA ALA 42 + QD1 LEU 45 OK 81 83 100 98 2.5-3.6 1581=94, 1583/3.1=50, 680/1950=24, 1579/6.8=5 HA GLU 90 - QD1 LEU 89 poor 20 61 33 - 2.6-5.5 HA ALA 43 - QD1 LEU 45 far 0 99 0 - 5.3-5.9 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 7.8-10.3 HA LEU 68 - QD1 LEU 389 far 0 31 0 - 8.6-12.5 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 9.5-11.2 Violated in 3 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 3.0-4.2 685/3.0=76, 687/3.0=73, 688/2.1=70, 3197/2.1=68...(11) Violated in 5 structures by 0.01 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.1 688=95, 685/3.1=76, 1949/2.1=73, 687/3.1=73...(14) H LEU 93 - QD1 LEU 89 far 0 45 0 - 4.9-7.5 H GLN 64 - QD1 LEU 389 far 0 52 0 - 4.9-8.9 H LEU 62 - QD1 LEU 389 far 0 60 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: H ALA 42 - QD1 LEU 45 far 12 98 13 - 4.3-6.0 H GLU 85 - QD1 LEU 89 poor 9 54 45 36 3.7-6.4 1088/3.1=23, ~325=11, 1091/8.0=6 H ALA 43 - QD1 LEU 45 far 0 68 0 - 4.8-5.9 HE21 GLN 71 - QD1 LEU 389 far 0 42 0 - 8.2-12.6 Violated in 9 structures by 0.09 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.6-4.4 669=100, 665/3.1=79, 671/2.1=76, 667/3.1=70...(15) H LEU 87 - QD1 LEU 89 far 1 41 3 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 3.9-4.2 4.4=98, 3.0/764=87, 685/3.1=77, 1949/2.1=75...(12) H GLN 64 - QD2 LEU 389 far 0 90 0 - 4.4-6.3 H LEU 93 - QD2 LEU 89 far 0 81 0 - 5.3-6.3 H LEU 62 - QD2 LEU 389 far 0 98 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.50 A increased from 4.85 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.8-5.5 748=100, 1958/764=87, 745/6.4=44, 132/7.8=34...(6) Violated in 1 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.6-4.3 3.6/764=82, 665/3.1=81, 669/2.1=79, 667/1942=76...(16) H LEU 87 - QD2 LEU 89 far 5 62 8 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 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): 2 out of 6 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.9-2.9 3.0=100 H GLN 64 - HA LEU 62 far 0 72 0 - 4.2-5.8 H LEU 93 - HA LEU 62 far 0 64 0 - 6.6-7.3 H LEU 62 - HA LEU 362 far 0 82 0 - 6.9-8.8 H LEU 93 - HA LEU 362 far 0 64 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.81: H ARG 48 + HA LEU 45 OK 81 100 100 81 4.0-4.3 748/764=47, 132/673=44, 745/5.3=36 H ARG 48 - HA LEU 62 far 0 82 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.9-2.9 2.9=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 2.3-2.8 3.4=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 1.8-3.2 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(15) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.9-2.3 661=90, 664/2.2=89, 1961/2.1=83, 2.9/1170=78...(14) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 7 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 3.2-4.5 3562/2.5=76, 3.0/3552=73, 3568/3.3=67, 3566/3.3=65...(21) H ILE 100 - QD ARG 103 far 0 95 0 - 6.3-8.3 QE PHE 47 - QD ARG 46 far 0 100 0 - 7.3-8.8 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.5-11.7 H GLU 67 - QD ARG 46 far 0 87 0 - 9.3-12.4 H TRP 72 - QD ARG 46 far 0 73 0 - 9.7-13.1 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.8-13.0 Violated in 2 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 3.6-6.9 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 7 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 2.0-2.4 2.2=100 HB3 ARG 103 + QD ARG 103 OK 70 80 100 88 1.9-2.5 3.3=56, 3.0/3552=28, ~448=25, 4.0/1963=17...(10) HB3 GLU 125 - QD ARG 103 far 2 97 3 - 2.6-12.1 HG LEU 122 - QD ARG 103 far 0 97 0 - 3.8-6.0 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.6-10.0 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 7.2-8.9 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.4 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 8.5-9.0 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 3 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.2 4.1=100 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 9.4-11.8 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.8-3.1 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-3.2 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 - 7.4-9.2 QB ALA 63 + HA PHE 47 far 0 95 0 - 7.8-8.8 Violated in 20 structures by 3.22 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.9-3.7 2486=99, 2.1/2487=63, 2484/3.0=54, 2511/3.7=51...(9) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 0 97 0 - 7.5-8.9 Violated in 20 structures by 3.51 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.5 2.2=100 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 4.5-8.4 HG LEU 86 - QD ARG 48 far 0 85 0 - 5.1-9.8 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.7-10.1 HG LEU 87 - QD ARG 48 far 0 78 0 - 8.0-12.0 HB2 ARG 108 - QD ARG 48 far 0 76 0 - 9.4-13.4 QE MET 83 - QD ARG 48 far 0 95 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 0 90 0 - 4.1-9.3 QB ALA 43 - QD ARG 48 far 0 78 0 - 5.7-8.5 QG ARG 46 - QD ARG 48 far 0 90 0 - 6.3-8.7 QB ALA 95 - QD ARG 48 far 0 85 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.5 2.2=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.91: QD PHE 47 + QD ARG 48 OK 91 97 95 100 2.0-5.0 2.2/1982=69, 1987/2.1=56, 4.3/744=53, ~1345=45...(10) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 9.0-12.1 Violated in 1 structures by 0.02 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QD ARG 48 OK 87 87 100 100 1.9-4.8 2.2/1981=79, 1345/2.5=73, 1988/2.1=60, ~1987=47...(8) HZ2 TRP 72 - QD ARG 48 far 12 78 15 - 4.1-8.2 HH2 TRP 72 - QD ARG 48 far 0 97 0 - 5.8-9.8 H GLU 67 - QD ARG 48 far 0 100 0 - 9.1-12.6 Violated in 1 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 2.8-4.5 5.2=100 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.8-4.9 1981/2.1=85, 2.2/1988=72, 4.3/747=70, ~1982=62...(10) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.1-5.2 1982/2.1=91, 1345/2.9=83, 2.2/1987=82, ~1981=69...(10) HZ2 TRP 72 - QG ARG 48 poor 20 78 25 - 4.7-8.6 HH2 TRP 72 - QG ARG 48 far 0 97 0 - 6.4-10.2 H GLU 67 - QG ARG 48 far 0 100 0 - 8.7-11.9 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 = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.8-4.1 4.4=99 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.7 3.3=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.9-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 2.9-5.0 ~1981=65, 1982/2.2=61, ~1987=58, 1988/2.1=53...(7) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 5.8-8.0 H GLU 67 - QB ARG 48 far 0 83 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.67: HE22 GLN 91 + HA ARG 48 OK 67 97 75 91 4.5-5.9 1.7/1996=91 Violated in 5 structures by 0.06 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.74: HE21 GLN 91 + HA ARG 48 OK 74 87 90 95 3.7-5.2 414=84, 1.7/1995=69 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 9.4-10.2 Violated in 1 structures by 0.01 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 3.1-3.8 141/3.6=90, 770=90, 777/3.4=62, 773/6.0=47...(9) QD PHE 92 - HA ARG 48 far 0 89 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 3.3-4.2 6.0=74, 1981/1173=68, 1987/3.4=64, 101/5.3=64...(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 3.2-3.4 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 2.8-2.9 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 - 7.8-9.2 H LEU 89 + HA ARG 48 far 0 100 0 - 8.3-9.5 Violated in 20 structures by 2.71 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 1.9-2.5 2003/1.8=85, 757/760=75, 771/773=49, 2.9/662=8 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.6-3.7 2002/1.8=75, 757/761=73, 771/4.4=44, ~662=9 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.8-9.1 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.7-10.6 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 2 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.7-3.6 4.4=100 HE22 GLN 64 - HB3 CYS 49 far 7 95 8 - 4.2-10.8 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.6-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.8-4.3 4.4=100 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 5.9-12.2 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.1-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 48 + HB3 PHE 50 far 0 100 0 - 5.9-6.6 QB ALA 95 + HB3 PHE 50 far 0 99 0 - 6.5-7.1 QG ARG 46 + HB3 PHE 50 far 0 60 0 - 6.5-8.5 QG ARG 66 + HB3 PHE 50 far 0 65 0 - 6.8-9.2 QB ALA 43 + HB3 PHE 50 far 0 98 0 - 8.5-9.8 HG LEU 45 + HB3 PHE 50 far 0 100 0 - 9.4-12.8 QB ALA 95 + HB3 PHE 350 far 0 99 0 - 9.9-10.5 Violated in 20 structures by 0.67 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + HB3 PHE 50 OK 99 100 100 99 2.9-4.6 2498=94, 2013/1.8=60, 778/775=49, 2496/7.2=4 Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 5 assignments used, quality = 0.67: QD1 LEU 65 + HB3 PHE 50 OK 67 96 70 100 4.2-6.2 2396/2.5=88, ~283=73, ~2403=63, ~2014=62 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.2-10.7 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.3-9.8 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 8.7-11.9 QD1 LEU 65 - HB3 PHE 350 far 0 96 0 - 8.9-9.8 Violated in 9 structures by 0.18 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 65 + HB3 PHE 50 far 7 100 8 - 2.9-5.8 HG2 ARG 44 + HB3 PHE 50 far 0 97 0 - 8.0-11.4 QD2 LEU 65 + HB3 PHE 350 far 0 100 0 - 9.2-11.1 Violated in 18 structures by 0.87 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.50 A increased from 4.96 A): 1 out of 6 assignments used, quality = 0.87: QB ALA 95 + HB2 PHE 50 OK 87 100 88 100 5.1-5.6 1714=97, 1718/6.0=53, 1727/7.8=33, 1713/7.9=33...(6) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 5.9-7.1 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.0-9.3 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 8.7-9.2 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 9.7-11.0 QG ARG 66 - HB2 PHE 350 far 0 78 0 - 9.8-12.3 Violated in 7 structures by 0.04 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.50 A increased from 4.59 A): 1 out of 1 assignment used, quality = 0.66: QD1 LEU 68 + HB2 PHE 50 OK 66 100 68 99 4.2-5.8 2009/1.8=95, 778/772=67, 2496/7.2=6 Violated in 13 structures by 0.10 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 5.47 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + HB2 PHE 50 OK 97 100 98 100 2.6-5.5 2403/2.5=86, ~283=73, ~284=67, ~2396=67...(6) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 8.3-10.5 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.8-12.2 Violated in 2 structures by 0.01 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.3 775=99, 772/1.8=86, 143/4.6=31, ~81=30...(10) HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 4.3-8.3 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 7.8-8.8 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.4-4.6 4.6=100 H ALA 63 + HB3 PHE 50 OK 40 99 48 86 4.5-6.5 906/2010=44, 75/2.5=43, 76/4.4=42, 2024/1.8=21 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.7-2.8 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.4-6.5 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.2-9.1 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.5-4.5 4.4=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 6 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.9-3.1 772=100, 775/1.8=84, 143/781=32, ~81=30...(11) HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 5.7-9.2 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.3-7.3 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.1-7.9 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 8.8-10.1 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.4 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.3-6.1 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 6.8-7.8 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.98: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.7-4.0 4.6=100 H ALA 63 + HB2 PHE 50 OK 35 93 48 78 3.8-5.7 75/2.5=44, 76/4.4=32, 2018/1.8=23, 2406/2014=17 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 = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 4.1-4.5 141/775=85, 2026/1.8=78, 756/3.0=61, 7.2=42...(7) Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.50 A increased from 5.41 A): 1 out of 1 assignment used, quality = 0.93: H CYS 49 + HB2 PHE 50 OK 93 96 98 100 5.2-5.5 141/772=94, 2025/1.8=83, 756/3.0=69, 7.2=45...(8) Violated in 3 structures by 0.01 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 2 63 3 - 3.8-8.3 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.4-9.1 QD PHE 92 - HA PHE 350 far 0 85 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.6-2.0 3.7=100 HD2 HIS 51 + HA PHE 50 OK 68 89 88 88 2.8-3.9 69=58, 320/796=42, 4.0/2041=32, 152/7.0=12...(6) QE PHE 92 - HA PHE 350 far 0 60 0 - 8.4-9.1 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.2 796=100, 781/3.0=35, 143/3.0=33, 4.5/81=32...(8) H ALA 63 - HA PHE 50 far 0 99 0 - 5.8-7.4 H THR 56 - HA PHE 50 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.6-3.6 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 5.2-6.0 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.3-8.8 H GLU 67 - HA PHE 50 far 0 61 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 5.0-5.2 454/3.6=85, 453/3.0=70, 6.5=55, 4.4/2034=55...(14) H GLY 127 - HA GLU 99 far 5 98 5 - 4.4-18.0 H GLY 127 - HA GLU 399 far 0 98 0 - 9.6-25.6 H GLN 59 - HA PHE 50 far 0 81 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.88 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.74: H ALA 102 + HA GLU 99 OK 74 79 100 94 4.5-4.8 2241/3.4=50, 3437/5.4=43, 467/6.5=38, 3533/8.0=23...(8) H LEU 62 - HA PHE 50 far 0 65 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.40 A increased from 4.54 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HA GLU 99 OK 100 100 100 100 4.7-5.2 1612/2.5=95, 1674/3.6=85, 1613/3.4=85, 422/5.3=69...(17) QD1 ILE 100 - HA GLU 99 far 0 71 0 - 6.0-6.3 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.7-8.2 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.2-10.4 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 65 + HA PHE 50 far 2 85 3 - 4.9-7.8 Violated in 19 structures by 2.12 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 6.1-8.8 QD1 LEU 62 + HA PHE 350 far 0 65 0 - 7.8-9.9 Violated in 20 structures by 1.83 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A): 0 out of 3 assignments used, quality = 0.00: HA PHE 50 + HB3 HIS 51 far 0 97 0 - 5.7-5.7 HA PRO 98 + HB3 HIS 51 far 0 57 0 - 7.1-7.6 HA ALA 102 + HB3 HIS 51 far 0 100 0 - 9.0-9.5 Violated in 2 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 99 4.6-4.8 796/782=82, 69/4.0=64, 6.2=51, 81/6.4=41 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.3-8.9 HA ALA 102 - HB2 HIS 51 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 8.2-8.7 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 8.9-9.4 HG2 PRO 58 + HB3 HIS 351 far 0 89 0 - 9.3-10.0 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 9.3-11.0 HB VAL 119 + HB3 HIS 51 far 0 99 0 - 9.5-12.7 Violated in 20 structures by 2.87 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.98: QG GLU 53 + HB3 HIS 51 OK 98 100 100 98 3.3-3.6 2086/1.8=67, 2089/4.0=58, 2092/5.3=37, 2084/6.0=35...(9) HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 101 + HB3 HIS 51 far 0 65 0 - 5.5-6.3 HG LEU 93 + HB3 HIS 51 far 0 60 0 - 6.5-9.5 HB3 GLU 60 + HB3 HIS 51 far 0 81 0 - 6.9-10.0 HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 7.0-7.7 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 9.1-9.3 QB GLU 99 + HB3 HIS 51 far 0 83 0 - 9.7-10.8 Violated in 20 structures by 0.83 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 96 + HB3 HIS 51 far 0 81 0 - 6.5-7.8 HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 9.3-10.7 Violated in 20 structures by 1.45 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 5.50 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.58: QB ALA 95 + HB3 HIS 51 OK 58 97 60 100 5.3-5.8 1718/3.0=88, 1727/4.3=75, 1713/5.8=57, 4166/6.0=47...(6) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 7.3-10.2 QB ALA 95 - HB3 HIS 351 far 0 97 0 - 9.8-10.3 Violated in 15 structures by 0.11 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 - 8.4-10.0 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 9.8-10.3 Violated in 20 structures by 4.17 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.84 A increased from 4.56 A): 1 out of 5 assignments used, quality = 0.82: QG GLU 53 + HB2 HIS 51 OK 82 83 100 100 4.6-4.9 2086=74, 2043/1.8=66, 2089/4.0=53, 2092/5.3=35...(11) HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 7.7-10.4 HG2 PRO 109 - HB2 HIS 51 far 0 65 0 - 9.5-11.7 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.6-11.6 QG GLU 90 - HB2 HIS 51 far 0 99 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 93 + HB2 HIS 51 far 0 60 0 - 5.7-9.0 HG3 GLN 101 + HB2 HIS 51 far 0 65 0 - 6.1-6.9 HB3 GLU 60 + HB2 HIS 51 far 0 81 0 - 7.5-10.6 HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 8.8-9.5 Violated in 20 structures by 1.02 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 48 + HB2 HIS 51 far 0 100 0 - 6.2-7.8 HB3 GLU 53 + HB2 HIS 51 far 0 95 0 - 7.3-7.6 HB2 LEU 62 + HB2 HIS 51 far 0 71 0 - 9.1-9.9 HG3 PRO 109 + HB2 HIS 51 far 0 60 0 - 9.7-12.0 Violated in 20 structures by 1.11 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.50 A increased from 5.20 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 + HB2 HIS 51 far 2 99 3 - 5.6-6.1 QG ARG 48 + HB2 HIS 51 far 0 96 0 - 5.8-8.7 HG12 ILE 100 + HB2 HIS 51 far 0 60 0 - 9.4-10.0 Violated in 16 structures by 0.09 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.5-3.7 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 6.5-6.8 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 6.7-7.4 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.5-2.8 4.3=100 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 3 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.8-3.9 4.0=94, 782/1.8=82, 320/4.0=40, 796/6.2=26...(9) H THR 56 - HB3 HIS 51 far 0 90 0 - 7.8-8.2 H ALA 63 - HB3 HIS 51 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 3.2-3.9 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.9-6.2 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 7.2-7.8 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 8.8-9.9 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 3 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 3.3-3.5 782=98, 2055/1.8=74, 796/2041=40, 320/4.0=39...(9) H ALA 63 - HB2 HIS 51 far 0 100 0 - 8.6-9.9 H THR 56 - HB2 HIS 51 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.7-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 2.6-2.8 1713=100, 246/2.1=84, 1727/791=66, 4166/2.5=61...(13) QB ALA 95 - QB TYR 352 far 0 100 0 - 5.2-5.6 QG ARG 48 - QB TYR 52 far 0 100 0 - 9.1-11.3 QG ARG 66 - QB TYR 52 far 0 76 0 - 9.8-12.2 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 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 3.1-3.9 1749=100, 252/2.1=94, 3311/1713=61, 931/3343=49...(9) QD2 LEU 96 - QB TYR 352 far 0 100 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 2.9-3.6 40/2.1=98, 1.8/3382=67, ~241=62, 3413/1749=60...(10) HD3 PRO 58 - QB TYR 52 far 0 100 0 - 5.0-5.4 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 5.2-5.6 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 6.4-6.9 HA GLU 54 - QB TYR 52 far 0 85 0 - 6.6-7.0 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 7.1-7.9 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 7.8-8.2 HA GLU 113 - QB TYR 352 far 0 93 0 - 8.1-9.0 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 9.5-10.2 HA ARG 48 - QB TYR 52 far 0 78 0 - 9.7-10.3 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 9 assignments used, quality = 0.50: QB ALA 117 + HA GLU 114 OK 33 59 100 55 2.6-3.1 1296/577=50, 1693/6.9=11 QB ALA 63 + HA GLN 64 OK 26 62 45 95 3.5-3.7 1697/3.0=59, 2321/3.7=36, 1698/3.6=34, 5.0=33...(9) HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.1-7.0 QB ALA 63 - HA GLU 414 far 0 60 0 - 5.8-6.2 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.7-6.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 6.9-7.4 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.0-11.6 QB ALA 117 - HA TYR 352 far 0 93 0 - 8.4-9.4 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.3-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 4.0-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 0 100 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 50 + QB TYR 52 far 0 97 0 - 6.3-6.7 Violated in 20 structures by 1.37 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.9-3.9 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.6-4.7 2.2/41=100, 5.7=60, 59/2073=50, ~149=49...(11) QE TYR 52 - HA TYR 352 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.4-2.5 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 1 out of 9 assignments used, quality = 0.91: HD2 HIS 51 + HA TYR 52 OK 91 100 95 95 4.3-4.6 152/2.9=63, 2089/2084=57, 320/6.3=33, 7.5=23...(7) QD PHE 50 - HA GLN 64 far 5 64 8 - 4.6-5.4 QE PHE 92 - HA TYR 352 far 0 93 0 - 5.6-6.2 QD PHE 50 - HA TYR 52 far 0 97 0 - 6.2-6.4 QE PHE 92 - HA TYR 52 far 0 93 0 - 6.9-7.1 QE PHE 92 - HA GLU 114 far 0 59 0 - 8.8-9.1 QE PHE 92 - HA GLN 364 far 0 61 0 - 9.0-9.8 QD PHE 50 - HA GLU 414 far 0 63 0 - 9.1-11.1 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 5.13 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.69: QE PHE 50 + HA GLN 64 OK 69 69 100 99 4.3-5.1 264/3.0=81, 72/5.4=58, ~275=56, ~276=49...(7) QE PHE 50 - HA TYR 52 far 0 100 0 - 6.1-6.5 QE PHE 50 - HA GLU 414 far 0 67 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.9-2.9 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.7-9.3 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 = 0.99: H GLU 53 + HA TYR 52 OK 99 100 100 99 2.1-2.2 799=94, 61/41=46, 2093/2084=32, 59/2068=16...(6) H GLU 54 - HA TYR 52 far 0 93 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 98 3.6-3.8 1294/3.0=79, 5.0=56, ~533=33, ~1693=33...(7) QG2 THR 56 - HA GLU 53 far 5 65 8 - 4.2-5.2 QG2 THR 56 - HA ALA 417 far 0 62 0 - 5.3-6.4 QB ALA 116 - HA GLU 353 far 0 98 0 - 7.1-7.7 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 4 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 9.5-12.4 QB ARG 48 - QG GLU 53 far 0 97 0 - 9.5-10.7 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QG GLU 53 far 0 99 0 - 4.3-5.2 QB ALA 102 + QG GLU 53 far 0 99 0 - 8.2-9.0 Violated in 20 structures by 1.32 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 2.1-2.9 2582/2.5=59, 1766=56, 2.1/2103=46, 818/814=46...(15) 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 53 far 0 100 0 - 6.7-7.5 QD1 LEU 93 + QG GLU 53 far 0 89 0 - 8.2-10.1 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 9.1-9.9 Violated in 20 structures by 1.74 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.7-7.8 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.8-8.9 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 5.20 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 3.5-5.2 2582/1.8=98, 2078/2.5=92, 2.1/2101=86, 818/816=65...(12) Violated in 2 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.91: QG2 THR 56 + HB2 GLU 53 OK 91 93 98 100 3.3-4.2 2078/2.5=72, 2081/1.8=52, 818/815=47, ~2101=46...(14) ?HB3 LEU 73 - QB ARG 370 far 5 71 8 - 4.0-6.1 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 7.6-10.2 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.4-11.0 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 8.5-10.7 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 9 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 HG3 ARG 70 - QB ARG 370 far 0 72 0 - 5.0-9.4 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 7.7-9.6 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.9-9.0 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 8.2-10.1 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.0-10.0 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.6-10.7 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 2 assignments used, quality = 0.99: HA TYR 52 + QG GLU 53 OK 99 100 100 99 3.4-3.7 2073/2093=71, 41/2088=55, 2070/2089=42, 5.3/96=41...(9) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 7 assignments used, quality = 0.74: HD3 PRO 98 + QG GLU 53 OK 74 98 100 75 4.1-4.8 ~2790=56, 711/4.8=26, 1557/3.3=23 HA GLU 54 - QG GLU 53 far 0 100 0 - 5.9-6.1 HD2 PRO 97 - QG GLU 53 far 0 99 0 - 5.9-6.6 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.4-7.8 QA GLY 128 - QG GLU 353 far 0 96 0 - 9.0-21.4 HA GLU 113 - QG GLU 353 far 0 63 0 - 9.1-10.0 QA GLY 128 - QG GLU 53 far 0 96 0 - 9.5-22.7 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 4.6-4.9 1.8/2043=90, 2048=83, 4.0/2089=68, 5.3/2092=45...(11) Violated in 0 structures by 0.00 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QG GLU 53 OK 97 99 98 100 5.4-5.6 2.2/2088=93, 2068/2084=68, 1769/2078=60, 59/2093=59...(13) QE TYR 52 - QG GLU 353 far 0 99 0 - 9.5-10.4 Violated in 17 structures by 0.05 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.8-4.0 61/2093=74, 41/2084=70, 248/2078=55, 2.2/2087=54...(14) 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 4 assignments used, quality = 0.94: HD2 HIS 51 + QG GLU 53 OK 94 100 100 94 2.6-3.3 4.0/2043=45, 2070/2084=42, 4.0/2086=40, 4.2/2092=39...(8) QD PHE 50 - QG GLU 53 far 0 93 0 - 6.0-6.4 QE PHE 92 - QG GLU 353 far 0 97 0 - 8.2-8.8 QE PHE 92 - QG GLU 53 far 0 97 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QG GLU 53 far 0 76 0 - 6.1-6.8 HE21 GLN 105 + QG GLU 53 far 0 97 0 - 7.9-10.3 Violated in 20 structures by 1.13 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.96: H THR 56 + QG GLU 53 OK 94 95 100 100 3.0-3.6 814=91, 815/2.5=59, 2094/2.5=51, 4.0/2078=50...(12) H HIS 51 + QG GLU 53 OK 28 100 30 94 4.0-4.4 2055/2043=43, 320/2089=42, 782/2086=40, 6.3/2084=25...(9) H ALA 63 - QG GLU 53 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: HE1 HIS 51 + QG GLU 53 OK 99 100 100 99 2.8-4.6 258=90, 4.2/2089=62, 5.3/2043=45, 5.3/2086=41 H GLN 64 - QG GLU 53 far 0 68 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 2.1-2.5 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(13) H GLU 54 - QG GLU 53 far 0 97 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.3-3.8 816=85, 815/1.8=77, 814/2.5=71, 2119/2101=60...(12) H HIS 51 - HB3 GLU 53 far 0 97 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.83: H GLU 54 + HB3 GLU 53 OK 83 89 100 93 2.3-2.6 718/3.0=52, 4.6=47, 2097/1.8=36, 4.6/803=33...(8) H GLU 53 - HB3 GLU 53 far 7 99 8 - 3.0-3.8 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 1.8-2.3 815=94, 814/2.5=82, 816/1.8=79, 1707/1709=70...(13) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.6-7.3 H GLU 90 - QB ARG 370 far 0 58 0 - 8.3-10.3 H ALA 63 - QB ARG 70 far 0 86 0 - 9.4-11.0 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 2 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 96 99 98 99 2.8-3.1 4.0=67, 803/1.8=63, 2093/2.5=62, ~96=25...(11) H GLU 54 + HB2 GLU 53 OK 86 89 100 97 2.6-3.3 2095/1.8=70, 718/3.0=49, 4.6=44, 4.6/802=30...(9) Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 97 2.1-3.5 4.0=83, 222/3.3=40, ~2594=25, 273/3.2=22...(10) H ARG 74 - QB ARG 370 far 0 74 0 - 4.7-8.3 H ARG 74 - QB ARG 70 far 0 74 0 - 5.4-7.5 H GLN 71 - QB ARG 370 far 0 53 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.3-2.6 718=87, 2095/3.0=49, 4.8/96=30, 2097/3.0=24...(7) H GLU 53 - HA ALA 417 far 0 97 0 - 7.5-9.2 H GLU 54 - HA ALA 417 far 0 85 0 - 9.1-10.8 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 3.2-4.1 ~2582=60, 1.8/2102=59, ~2082=59, 2081/2.1=58...(14) HG2 ARG 123 - HB THR 356 far 0 83 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.86: HB2 GLU 53 + HB THR 56 OK 76 78 98 100 1.8-3.1 1.8/2101=62, 2582/2.1=61, 822/819=53, 2.5/2103=45...(13) HB3 GLU 60 + HB THR 56 OK 39 98 40 100 3.6-5.8 1767/2.1=83, ~2465=51, ~2236=51, 3.0/2105=41...(13) QB GLU 54 - HB THR 56 far 0 78 0 - 5.9-6.7 HB3 PRO 98 - HB THR 56 far 0 99 0 - 8.8-10.0 QB ARG 123 - HB THR 356 far 0 78 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 99 100 100 100 1.8-2.0 2078/2.1=72, 2.5/2101=54, 814/4.1=44, 2.5/2102=43...(13) HB2 GLU 60 + HB THR 56 OK 47 78 60 100 3.7-5.0 2236/2.1=58, ~1767=55, ~2233=50, 2332=43...(14) Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 60 + HB THR 56 far 0 100 0 - 5.3-6.2 HB2 PRO 58 + HB THR 56 far 0 92 0 - 8.0-9.3 Violated in 20 structures by 1.51 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 5.16 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.92: HG3 GLU 60 + HB THR 56 OK 92 95 98 100 4.1-5.1 1765/2.1=95, ~2231=76, ~1767=63, 824/819=60...(13) HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.0-9.3 QG GLU 99 - HB THR 56 far 0 60 0 - 8.7-12.1 HG2 GLN 101 - HB THR 56 far 0 99 0 - 9.5-10.8 Violated in 1 structures by 0.02 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.8-3.8 4.5=84, 1707/3.0=76, 4150/3.0=51, 5.2/704=48...(10) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.99: QG GLU 53 + HA THR 56 OK 97 100 98 100 4.3-4.6 2078/704=75, 814/3.0=70, 2103/3.0=50, ~815=39...(15) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 3.4-4.4 2236/704=59, 3.0/2108=56, ~1767=52, ~2233=49...(12) Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 2.9-3.9 2229/704=86, ~2231=59, 824/3.6=52, 2105/3.0=47...(15) Violated in 0 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 3.4-4.4 1767/704=92, 3.0/2108=67, ~2465=59, ~2236=59...(13) HB2 GLU 53 + HA THR 56 OK 85 87 98 100 3.9-5.0 815/3.0=79, 2582/3.2=75, 822/3.6=71, 2102/3.0=55...(15) QB GLU 54 - HA THR 56 far 0 68 0 - 6.8-7.2 QB ARG 123 - HA THR 356 far 0 87 0 - 8.5-10.5 HB2 GLU 113 - HA THR 356 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 + HA THR 356 far 0 89 0 - 9.5-12.8 Violated in 20 structures by 6.26 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 5 assignments used, quality = 0.00: QA GLY 128 + HA THR 356 far 0 100 0 - 6.6-20.2 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.7-7.0 HA GLU 54 + HA THR 56 far 0 97 0 - 6.9-7.0 HD3 PRO 98 + HA THR 56 far 0 99 0 - 8.7-9.7 HD2 PRO 97 + HA THR 56 far 0 76 0 - 9.6-10.2 Violated in 20 structures by 1.22 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 ARG 124 + QB ALA 355 far 0 100 0 - 6.3-11.5 QB ALA 61 + QB ALA 55 far 0 100 0 - 7.3-8.7 Violated in 20 structures by 3.96 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 5.0=100 QA GLY 128 - QB ALA 355 far 2 99 3 - 4.0-16.4 HD2 PRO 126 - QB ALA 355 far 2 98 3 - 5.3-15.4 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 6.2-7.1 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 8.1-8.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.8-9.6 QA GLY 128 - QB ALA 55 far 0 99 0 - 9.9-24.3 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 0 85 0 - 5.8-6.1 Violated in 20 structures by 1.79 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.9-4.0 808/2.9=79, 2.5/2117=66, 5.3=65, 8.9/2124=13 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.5-8.4 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 125 + HA ALA 355 far 0 95 0 - 5.6-14.5 HB2 ARG 124 + HA ALA 355 far 0 71 0 - 6.4-12.0 QB ALA 61 + HA ALA 55 far 0 60 0 - 8.6-10.0 HG LEU 122 + HA ALA 355 far 0 96 0 - 9.4-11.7 Violated in 20 structures by 2.47 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.6-4.6 2.5/2115=74, 5.4=69, 813/3.6=57, ~808=47...(8) QA GLY 128 - HA ALA 355 far 0 99 0 - 5.9-17.8 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 6.0-16.2 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.7-8.1 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 8.0-8.8 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.61: H GLY 57 + HB THR 56 OK 61 63 100 98 2.6-3.3 4.4=81, 827/2.1=47, 4.6/2119=44, 5.8/4150=21...(10) HE21 GLN 64 - HB THR 56 far 0 99 0 - 6.7-8.8 HE21 GLN 101 - HB THR 56 far 0 76 0 - 7.5-8.9 HE21 GLN 59 - HB THR 56 far 0 68 0 - 9.7-10.7 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 4 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.2-2.5 4.1=80, 818/2.1=60, 4.6/819=41, ~704=37...(12) H HIS 51 - HB THR 56 far 0 98 0 - 5.3-5.8 H ALA 117 - HB THR 356 far 0 68 0 - 7.7-9.1 H ALA 63 - HB THR 56 far 0 99 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.81: H GLU 53 + HB THR 56 OK 81 83 100 98 1.7-3.2 4.0/2101=58, 61/44=49, 4.0/2102=43, 4.4/2103=41...(9) H GLN 59 - HB THR 56 far 0 78 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.5-3.6 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.9-8.3 HE21 GLN 59 - HA THR 56 far 0 85 0 - 9.5-10.4 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 3 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H HIS 51 - HA THR 56 far 0 100 0 - 7.1-8.1 H ALA 63 - HA THR 56 far 0 99 0 - 9.1-10.8 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 4.2-4.8 4151/2.1=74, 821/2117=42, 6.8=35, 819/6.3=34...(8) Violated in 1 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.9-2.9 2.9=100 H ASP 120 - HA ALA 355 far 0 90 0 - 5.2-7.4 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 5 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.4 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 6.0-6.6 H LEU 122 - HA3 GLY 357 far 0 60 0 - 7.6-8.8 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 9.4-10.4 H ALA 95 - HA3 GLY 57 far 0 100 0 - 9.6-10.2 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 5 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 5.4-6.0 H LEU 122 - HA2 GLY 357 far 0 78 0 - 7.9-8.6 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.8-10.3 H ALA 95 - HA2 GLY 57 far 0 98 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.96: H GLU 53 + HA2 GLY 57 OK 91 95 100 97 4.4-4.9 2130/1.8=90, 2120/6.2=39, 159/2.9=29, 1775/5.7=20 H GLN 59 + HA2 GLY 57 OK 59 60 100 98 3.9-4.3 831=53, 5.6/2147=49, 170/1.8=49, 834/3.7=45...(9) H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.9-7.2 H GLY 127 - HA2 GLY 357 far 0 60 0 - 9.7-19.5 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.71: H GLU 53 + HA3 GLY 57 OK 71 95 100 75 3.7-4.5 2129/1.8=41, 2120/6.2=32, 159/2.9=25, 1775/5.7=16 H GLN 59 - HA3 GLY 57 poor 15 60 25 - 4.6-5.0 H GLU 54 - HA3 GLY 57 far 0 73 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.36 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 119 + HB2 PRO 358 OK 91 99 93 100 3.8-4.5 1758/3.0=71, 1760/3.0=67, 2140/1.8=66, 2.1/2133=60...(15) QG2 VAL 119 - HB2 PRO 58 far 0 99 0 - 6.3-7.1 Violated in 3 structures by 0.01 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.96 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 116 + HB2 PRO 358 OK 97 100 98 100 4.2-5.0 1621/2.3=97, 1623/3.0=94, 2138/1.8=87, 1625/2.3=81...(20) QB ALA 116 - HB2 PRO 58 far 0 100 0 - 7.6-8.2 Violated in 5 structures by 0.01 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 358 OK 100 100 100 100 4.1-4.9 2.1/2131=88, 2139/1.8=81, 163/156=60, ~2140=60...(16) QG1 VAL 119 - HB2 PRO 58 far 0 100 0 - 6.9-7.6 QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.2-11.2 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.8-11.4 Violated in 2 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 11 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 97 - HB2 PRO 58 far 5 100 5 - 4.4-5.2 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 5.1-5.7 HD3 PRO 58 - HB2 PRO 358 far 0 100 0 - 7.2-8.1 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 7.4-8.4 HA3 GLY 94 - HB2 PRO 358 far 0 63 0 - 8.8-10.2 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 8.9-10.3 HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 9.2-11.1 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.3-10.4 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 9.4-10.1 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.0 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 5.0-5.6 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 6.1-7.0 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 7.2-8.4 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 116 + HB2 PRO 358 far 0 100 0 - 4.9-5.7 HA ALA 116 + HB2 PRO 58 far 0 100 0 - 8.7-9.4 HA ALA 115 + HB2 PRO 358 far 0 96 0 - 8.8-10.1 HD2 PRO 98 + HB2 PRO 58 far 0 65 0 - 8.9-9.9 Violated in 20 structures by 1.15 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 4.59 A increased from 3.67 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 116 + HB3 PRO 358 OK 94 99 95 100 4.1-4.5 1621/2.3=91, 1623/3.0=87, 1625/2.3=71, 2132/1.8=68...(20) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.2-7.1 QB ALA 116 - HB3 PRO 58 far 0 99 0 - 7.8-8.3 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 8.3-9.5 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.66 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 358 OK 98 98 100 100 3.9-4.6 2.1/2140=72, 2133/1.8=68, ~2131=59, ~1758=50...(16) QG1 VAL 119 - HB3 PRO 58 far 0 98 0 - 6.8-8.3 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 8.4-10.0 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 8.9-10.6 Violated in 1 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.81 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 119 + HB3 PRO 358 OK 96 99 98 100 4.0-4.8 2131/1.8=89, 1758/3.0=81, 2.1/2139=79, 1760/3.0=77...(15) QG2 VAL 119 - HB3 PRO 58 far 0 99 0 - 6.3-8.0 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.9-11.1 Violated in 5 structures by 0.02 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 10 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 4.7-6.6 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 5.4-6.0 HD3 PRO 58 - HB3 PRO 358 far 0 100 0 - 7.2-8.7 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 7.2-9.6 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 8.4-9.1 HA3 GLY 94 - HB3 PRO 358 far 0 63 0 - 8.5-8.9 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 9.0-9.6 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 9.7-11.5 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 9.9-10.5 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 5 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 5.2-6.1 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.0-7.7 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 7.1-7.9 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.4-5.5 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.8-6.3 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.0-7.7 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 6.7-7.7 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 8.7-9.2 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 8.8-9.6 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 9.6-10.2 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 4 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.1-7.0 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 7.2-9.1 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HD2 PRO 358 OK 99 99 100 100 2.0-2.5 1760=98, 1758/1.8=91, 2131/3.0=67, 4189/48=64...(13) QG2 VAL 119 - HD2 PRO 58 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 5.1-5.7 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.3-6.1 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 6.0-7.0 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 8.6-9.6 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 9.2-9.9 HD3 PRO 58 - HD2 PRO 358 far 0 100 0 - 9.6-10.6 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 3.1-3.4 3.7=96, 831/832=36, 845/846=21 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.5-7.0 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.6-7.4 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.5-7.5 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.4-2.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 58 - HD2 PRO 358 far 0 100 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.5-5.9 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 8.4-9.1 HD2 PRO 58 - HD3 PRO 358 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.5-2.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.23 A increased from 3.56 A): 2 out of 9 assignments used, quality = 0.99: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-4.0 3.0=100 QB GLN 59 + HD3 PRO 58 OK 76 76 100 100 3.9-4.0 1620/1623=74, 3.2/834=61, 3.9/866=42, ~832=40...(12) HB3 PRO 58 - HD3 PRO 358 far 0 96 0 - 7.2-8.7 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 7.6-8.1 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 7.7-8.5 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 7.7-8.7 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 8.5-9.1 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 8.7-10.1 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 9.0-9.7 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 7 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HD3 PRO 358 OK 39 99 40 97 2.0-4.3 2.1/1758=54, ~1760=35, ~2145=30, ~2131=23...(13) QG GLU 54 - HD3 PRO 58 far 0 100 0 - 7.7-8.4 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 7.8-8.7 HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 8.8-10.1 HG3 GLU 114 - HD3 PRO 358 far 0 99 0 - 9.1-10.1 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 5 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 - 5.8-8.1 HB2 PRO 58 - HD3 PRO 358 far 0 100 0 - 7.2-8.1 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 8.8-9.5 HG2 GLU 114 - HD3 PRO 358 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HD3 PRO 358 OK 99 99 100 100 1.9-2.7 1758=92, 1760/1.8=78, 2131/3.0=58, 2140/3.0=50...(15) QG2 VAL 119 - HD3 PRO 58 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 11 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 4.4-6.1 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.1-7.7 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 7.4-8.9 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 8.0-9.9 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 8.5-9.5 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 8.8-10.1 HD3 PRO 112 - HG2 PRO 358 far 0 97 0 - 8.8-11.0 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 9.0-10.0 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.2-7.0 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 7.4-9.0 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 8.0-8.9 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 9.1-10.8 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 358 far 0 99 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 4.1-4.2 48/1.8=96, 2.2/2161=84, 46/3.6=76, 3974/1758=69...(11) QE TYR 52 - HD3 PRO 358 far 0 96 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD3 PRO 58 OK 90 90 100 100 4.5-4.7 ~48=72, 2.2/2160=65, 42/3.6=65, 245/3.0=63...(12) QD TYR 52 - HD3 PRO 358 far 0 90 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.81: HE22 GLN 59 + HD3 PRO 58 OK 81 81 100 100 3.0-3.4 4254/3.0=88, 866=76, 856/1623=68, ~846=63...(13) QD PHE 92 - HD3 PRO 358 far 0 89 0 - 6.9-7.2 H LEU 96 - HD3 PRO 358 far 0 100 0 - 8.3-9.0 H LEU 96 - HD3 PRO 58 far 0 100 0 - 8.3-8.8 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 99 99 100 100 3.4-4.0 1.7/866=83, 1658/1623=78, 846/1.8=77, 843=65...(14) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.7-4.8 4.8=100 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.4-8.2 H ALA 95 - HD3 PRO 358 far 0 96 0 - 8.9-9.5 HE21 GLN 101 - HD3 PRO 358 far 0 100 0 - 8.9-10.6 H ALA 95 - HD3 PRO 58 far 0 96 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.92: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-3.0 834=89, 832/1.8=84, 836/2.3=84, 2166/2.3=76...(14) H ALA 116 + HD3 PRO 358 OK 32 100 33 100 4.7-5.2 2.9/1623=93, ~1621=55, 965/866=47, ~4252=44...(14) H GLN 101 - HD3 PRO 358 far 0 97 0 - 8.1-8.7 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 9 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.7-3.7 866/2.3=81, 4254/2.3=81, ~843=65, ~846=56...(9) HZ PHE 92 + HG3 PRO 358 OK 87 87 100 100 2.4-3.8 4260/2.3=89, 169/1.8=85, 170/2.3=84, ~157=67...(11) QD PHE 92 - HG3 PRO 358 far 2 99 3 - 5.1-6.5 H LEU 96 - HG3 PRO 358 far 0 71 0 - 6.0-6.8 HZ PHE 92 - HG3 PRO 58 far 0 87 0 - 7.0-7.9 H LEU 96 - HG3 PRO 58 far 0 71 0 - 8.2-8.8 QD PHE 92 - HG3 PRO 58 far 0 99 0 - 8.8-9.2 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.2-9.3 HE22 GLN 59 - HG3 PRO 358 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.7-3.5 836/1.8=91, 832/2.3=76, 834/2.3=75, 5.0=61...(11) H ALA 116 - HG3 PRO 358 far 0 97 0 - 4.6-6.6 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.2-6.5 H GLN 101 - HG3 PRO 358 far 0 100 0 - 6.6-7.6 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.6-22.1 H GLN 59 - HG3 PRO 358 far 0 100 0 - 8.6-9.8 H GLY 127 - HG2 PRO 398 far 0 67 0 - 8.7-24.2 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 5.18 A increased from 4.60 A): 1 out of 5 assignments used, quality = 0.29: H GLU 54 + HG2 PRO 98 OK 29 67 98 45 4.3-5.1 719/2.3=40, 713/5.4=8 H GLU 53 - HG3 PRO 58 far 0 89 0 - 7.2-7.8 H GLU 53 - HG2 PRO 98 far 0 55 0 - 8.3-8.7 H GLU 53 - HG3 PRO 358 far 0 89 0 - 9.1-10.9 H GLU 54 - HG3 PRO 58 far 0 99 0 - 9.4-10.4 Violated in 1 structures by 0.01 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 2.4-2.6 46/2.3=94, 48/3.0=92, ~42=71, 2160/3.0=71...(10) QE TYR 52 + HB2 PRO 358 OK 71 97 100 73 3.3-4.1 2173/1.8=32, 2179/2.3=25, 230=22, 2180/3.0=17 Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.95: HZ PHE 92 + HB2 PRO 358 OK 95 95 100 100 1.4-3.3 168=94, 170/1.8=86, 169/2.3=72, 2.2/156=67...(14) HE22 GLN 59 - HB2 PRO 58 far 5 98 5 - 3.5-4.7 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 4.9-6.5 HZ PHE 92 - HB2 PRO 58 far 0 95 0 - 5.1-5.6 QD PHE 92 - HB2 PRO 58 far 0 95 0 - 7.1-7.7 HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 7.2-7.9 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 3 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 358 OK 97 97 100 100 3.0-4.4 156=96, 2.2/168=96, 157/2.3=81, 110/2.3=79...(17) QE PHE 92 - HB2 PRO 58 far 0 97 0 - 5.5-6.0 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 1 assignment used, quality = 0.00: H VAL 119 + HB2 PRO 358 far 0 100 0 - 7.6-8.2 Violated in 20 structures by 2.66 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 1 out of 5 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.9-3.9 3.9=100 H ALA 116 - HB2 PRO 358 far 0 93 0 - 6.3-7.6 H GLN 59 - HB2 PRO 358 far 0 100 0 - 6.8-7.4 H GLN 101 - HB2 PRO 358 far 0 100 0 - 8.5-8.9 H GLN 101 - HB2 PRO 58 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.5-4.2 46/2.3=90, 48/3.0=89, 2160/3.0=75, ~42=75...(10) QE TYR 52 + HB3 PRO 358 OK 67 92 100 73 3.4-5.1 2168/1.8=36, 2179/2.3=26, 2180/3.0=19, 2.2/245=16 Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HB3 PRO 58 OK 94 100 95 100 3.1-3.6 1656/4257=55, 3892/4252=55, 866/3.0=53, 1.7/848=45...(13) HZ PHE 92 + HB3 PRO 358 OK 87 87 100 100 1.3-1.6 170=80, 4260/1.8=78, 169/2.3=64, 116/2.3=57...(16) QD PHE 92 - HB3 PRO 358 far 0 99 0 - 4.7-5.0 HZ PHE 92 - HB3 PRO 58 far 0 87 0 - 5.1-5.6 H LEU 96 - HB3 PRO 358 far 0 71 0 - 5.9-6.3 H LEU 96 - HB3 PRO 58 far 0 71 0 - 6.2-7.3 QD PHE 92 - HB3 PRO 58 far 0 99 0 - 6.6-7.3 HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 7.6-8.2 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 3 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 358 OK 99 99 100 100 2.7-3.1 156/1.8=92, 2.2/170=90, 157/2.3=88, 110/2.3=85...(21) QE PHE 92 - HB3 PRO 58 far 5 99 5 - 5.1-5.8 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.6-2.9 3.9=100 H ALA 116 - HB3 PRO 358 far 0 100 0 - 6.2-6.5 H GLN 59 - HB3 PRO 358 far 0 96 0 - 6.9-7.6 H GLN 101 - HB3 PRO 358 far 0 100 0 - 8.4-8.9 H GLN 101 - HB3 PRO 58 far 0 100 0 - 9.3-11.2 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 5 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 5.8-6.4 H GLU 53 + HG2 PRO 58 far 0 79 0 - 7.3-7.9 H GLU 54 + HG2 PRO 58 far 0 96 0 - 9.3-10.3 H GLU 53 + HG2 PRO 358 far 0 79 0 - 9.4-10.4 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.8-10.4 Violated in 20 structures by 1.22 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.8-3.4 2166/1.8=77, 832/2.3=75, 834/2.3=75, 5.0=62...(14) H ALA 116 - HG2 PRO 358 far 0 97 0 - 4.8-6.4 H GLN 101 - HG2 PRO 358 far 0 99 0 - 6.6-7.7 H GLN 59 - HG2 PRO 358 far 0 98 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.2-4.7 48/2.3=97, 2160/2.3=81, 46/3.8=79, 230/2.3=73...(11) QE TYR 52 + HG2 PRO 358 OK 50 96 63 83 4.2-6.0 3485/4117=47, 2168/2.3=33, 2173/2.3=31, 2180/2.3=20 Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.8-3.0 2160/1.8=87, 48=84, 46/3.6=77, 3974/1760=76...(11) QE TYR 52 + HD2 PRO 358 OK 33 92 53 68 4.7-6.0 2168/3.0=30, 2173/3.0=29, 2179/2.3=26, ~245=12 Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.9-4.0 832=78, 836/2.3=71, 834/1.8=71, 2166/2.3=61...(10) H ALA 116 - HD2 PRO 358 far 0 99 0 - 6.4-6.9 H GLN 101 - HD2 PRO 358 far 0 92 0 - 8.1-8.7 H GLN 59 - HD2 PRO 358 far 0 78 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 86 87 100 99 4.3-4.3 721/3.0=82, 5.4=62, ~2095=39, 6.2/101=37...(10) HA ALA 55 + HA GLU 54 OK 61 63 100 98 4.6-4.6 5.4=62, 3.6/813=53, ~808=44, 2115/2.5=44...(7) HA THR 56 - HA GLU 54 far 0 100 0 - 6.9-7.0 HA ALA 117 - HA GLU 354 far 0 97 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + HA GLU 54 OK 98 100 100 98 2.5-3.1 49=72, 2190/101=44, 2.2/2184=42, 2193/2.5=34...(12) QE TYR 52 - HA GLU 354 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.3-4.7 2.2/2183=95, 61/5.6=50, 63/813=47, ~2193=44...(13) QD TYR 52 - HA GLU 354 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 3.9-4.2 821=100, 400/2183=56, 4.6/813=50, 826/5.0=47...(11) H LEU 122 - HA GLU 354 far 0 63 0 - 8.6-10.6 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 9.3-10.2 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 4.4-4.9 813=99, 154/3.6=75, 3.6/2117=63, 817/5.0=59...(12) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.2 101=100, 3.0/2192=42, 2183/2190=27, 2117/6.2=12...(8) HD3 PRO 98 - QG GLU 54 far 5 100 5 - 3.3-4.7 QA GLY 128 - QG GLU 354 far 0 99 0 - 5.1-18.5 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 5.2-6.3 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.6-6.2 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.9-7.1 QA GLY 128 - QG GLU 54 far 0 99 0 - 6.0-20.9 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 7.2-16.2 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 7.7-8.4 HD3 PRO 58 - HG3 GLU 414 far 0 89 0 - 9.1-10.1 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 9.6-19.2 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 10.0-11.3 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 2.0-2.0 2.1=100 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 2.8-3.6 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 3.8-5.8 QB GLU 99 - QG GLU 54 far 0 76 0 - 3.8-5.1 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 5.9-9.4 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 7.6-10.3 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.5-10.6 QB GLU 99 - QG GLU 354 far 0 76 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.41 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QG GLU 54 OK 98 100 100 98 3.9-4.4 2183/101=72, 2193/2.1=52, 4040/4028=39, ~2184=32...(9) QE TYR 52 - QG GLU 354 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 + QG GLU 54 far 0 90 0 - 5.3-5.6 QD TYR 52 + QG GLU 354 far 0 90 0 - 9.4-10.6 Violated in 20 structures by 1.14 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.92: H GLU 54 + QG GLU 54 OK 92 96 100 96 2.7-3.1 1344=82, 3.0/101=66, 721/6.2=21, 1343/7.3=9 H ALA 55 - QG GLU 54 far 0 71 0 - 4.3-4.4 H GLU 53 - QG GLU 54 far 0 76 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.31 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 4.6-5.1 2183/2.5=96, 2190/2.1=90, ~2184=56, 2087/5.7=42...(9) QE TYR 52 - QB GLU 354 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.1-2.2 3.3=100 H ALA 55 + QB GLU 54 OK 67 71 100 94 2.6-3.0 4.0=78, 2.9/2115=43, ~2117=23, 810/5.8=15...(7) H GLU 53 - QB GLU 54 far 0 76 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HA GLN 359 OK 97 100 98 100 3.9-4.6 4214=93, 4218/3.0=71, 166/111=68, 2.1/2196=64...(12) QD2 LEU 62 - HA GLN 59 far 0 100 0 - 5.2-6.2 HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.4-7.6 Violated in 1 structures by 0.01 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HA GLN 359 OK 94 99 95 100 3.0-3.8 2.1/4214=80, 2290=54, ~4218=34, 2276/3.7=33...(16) QD1 LEU 62 + HA GLN 59 OK 36 99 38 95 3.7-4.6 3.1/1874=53, 4306/117=47, 4.4/877=45, 5.1/2216=30...(10) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.60: QB ALA 116 + HA GLN 359 OK 60 60 100 100 3.4-3.5 1620/2.5=48, 2206/3.7=45, 2205/3.7=43, 162/111=42...(25) QG2 THR 56 - HA GLN 59 far 0 99 0 - 5.8-6.6 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 7.3-9.2 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 9.1-10.0 QG2 THR 56 - HA ARG 46 far 0 56 0 - 9.7-10.8 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 9.9-11.5 QB ALA 116 - HA GLN 59 far 0 60 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.97: HB2 LEU 62 + HA GLN 59 OK 97 99 98 100 2.5-4.3 1874=99, 883/877=69, 1878/2216=43, 780/4214=31...(8) QB ARG 48 - HA ARG 46 far 0 37 0 - 4.7-6.3 HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.8-5.2 HB2 LEU 62 - HA GLN 359 far 0 99 0 - 6.3-7.0 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 8.3-9.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 8.8-11.0 Violated in 2 structures by 0.01 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.3-3.9 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.0-6.3 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 7.7-8.6 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 7.8-8.6 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 8.7-9.1 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.5-2.5 2.5=100 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 4.5-4.9 QG GLN 107 - QB GLN 359 far 0 99 0 - 8.1-10.2 QB GLU 90 - QB GLN 359 far 0 68 0 - 8.8-9.4 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 9 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.1 2.5=100 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 3.8-4.4 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 5.0-6.3 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 6.1-6.6 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 6.7-7.6 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.7-8.0 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 7.8-8.5 QB GLN 105 - HG2 GLN 359 far 0 90 0 - 9.0-10.9 QB GLU 85 - HG2 GLN 359 far 0 96 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 9 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.5-2.5 2.5=100 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 3.2-3.9 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 6.4-7.7 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 6.8-7.7 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 7.6-8.0 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 7.9-8.6 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 8.6-9.3 QB GLN 105 - HG3 GLN 359 far 0 90 0 - 9.7-11.5 QB GLU 85 - HG3 GLN 359 far 0 96 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 2 out of 7 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 98 100 100 99 2.1-2.1 1316=86, 2.9/2219=48, 2204/1.8=38, ~835=26...(9) HA PRO 112 + HG3 GLN 359 OK 59 85 100 69 1.7-2.0 2204/1.8=29, 130/2.5=24, 3745/2207=18, 3746/4211=17...(6) HA ALA 115 - HG3 GLN 359 far 0 73 0 - 6.0-6.2 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 6.2-6.9 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 8.1-8.6 HA GLN 59 - HG3 GLN 359 far 0 100 0 - 9.5-9.8 HA GLN 105 - HG3 GLN 359 far 0 95 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 3.3-3.4 3.7=91, 1316/1.8=70, 2.9/835=38, ~2219=32...(8) HA PRO 112 + HG2 GLN 359 OK 75 93 100 80 1.3-1.7 3805/2223=30, 2203/1.8=28, 484/2.5=25, 3745/2208=18...(8) HA ALA 115 - HG2 GLN 359 far 0 60 0 - 4.4-4.7 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 5.2-6.4 HA PHE 92 - HG2 GLN 359 far 0 65 0 - 5.6-6.0 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.0-6.5 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.4-9.0 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.27 A increased from 4.01 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 116 + HG3 GLN 359 OK 85 85 100 100 4.0-4.2 2206/1.8=81, 1620/2.5=74, 856/3.5=60, 2197/1316=55...(28) HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 6.6-8.7 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 7.2-8.0 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.85: QB ALA 116 + HG2 GLN 359 OK 85 85 100 100 3.8-4.1 2205/1.8=72, 1620/2.5=70, 2.9/2223=66, 856/3.5=56...(25) HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 7.5-9.6 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.66: QD1 LEU 62 + HG3 GLN 359 OK 66 68 98 99 3.6-4.3 2.1/4211=70, 2208/1.8=60, ~2267=44, 857/3.5=35...(13) QD1 LEU 62 - HG3 GLN 59 far 3 68 5 - 4.5-5.9 Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.43 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.61: QD1 LEU 62 + HG2 GLN 359 OK 61 68 90 100 5.0-5.7 2207/1.8=95, 2.1/2267=76, ~4211=69, 2276=58...(11) QD1 LEU 62 - HG2 GLN 59 far 0 68 0 - 5.9-7.3 Violated in 2 structures by 0.02 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 359 far 0 96 0 - 4.3-4.4 H LEU 89 - HA GLN 359 far 0 93 0 - 8.3-9.2 H LEU 68 - HA ARG 46 far 0 43 0 - 8.5-10.4 H GLN 59 - HA GLN 359 far 0 100 0 - 9.5-9.9 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 3.4-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: H ALA 116 + QB GLN 359 OK 99 99 100 99 1.5-1.7 976=73, 2223/2.5=38, 533/1292=36, 2.9/4137=33...(19) H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.2 3.2=100 H LEU 89 - QB GLN 359 far 0 99 0 - 7.8-8.6 H GLN 101 - QB GLN 359 far 0 100 0 - 8.9-9.3 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 2 assignments used, quality = 0.96: H GLU 60 + QB GLN 59 OK 96 100 100 96 2.5-3.0 4.0=66, 4.7/837=34, 175/2214=20, 862/6.0=19...(15) H GLN 105 - QB GLN 359 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 5 assignments used, quality = 1.00: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.1-4.3 174/2212=85, 162/3.2=63, 177/2214=59, 872/5.4=48...(9) H ALA 117 + QB GLN 359 OK 81 83 100 98 3.8-3.9 1292=75, 631/976=60, 1659/1620=52, 3.6/3889=40...(6) H GLY 94 - QB GLN 359 far 0 100 0 - 7.1-7.6 H ARG 123 - QB GLN 359 far 0 73 0 - 9.7-10.5 H ALA 61 - QB GLN 359 far 0 98 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.32 A increased from 5.01 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.4-5.2 877/2.5=97, 880/2.5=70, 175/2212=69, 161/3.2=63...(12) H LEU 93 - QB GLN 359 far 0 98 0 - 5.6-6.5 H GLN 64 - QB GLN 59 far 0 100 0 - 6.0-6.7 H LEU 62 - QB GLN 359 far 0 100 0 - 9.0-9.6 Violated in 1 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.9-3.8 877=97, 883/2198=53, 132/111=46, 179/2216=44...(18) H LEU 45 - HA ARG 46 far 0 55 0 - 5.4-5.5 H LEU 93 - HA GLN 359 far 0 92 0 - 6.1-6.8 H GLN 64 - HA GLN 59 far 0 97 0 - 6.5-7.2 H LEU 62 - HA GLN 359 far 0 100 0 - 7.5-8.2 H GLN 64 - HA ARG 46 far 0 53 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.78 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.85: H ALA 63 + HA GLN 59 OK 85 90 95 99 3.4-5.1 179/877=76, 1878/1874=59, 389/5.4=42, 76/84=30...(11) H ALA 117 - HA GLN 359 far 0 90 0 - 6.7-6.9 H HIS 51 - HA ARG 46 far 0 43 0 - 8.2-9.2 H HIS 51 - HA GLN 59 far 0 85 0 - 8.5-9.2 H ALA 63 - HA GLN 359 far 0 90 0 - 9.2-10.3 H GLU 90 - HA GLN 359 far 0 100 0 - 9.7-10.3 Violated in 2 structures by 0.02 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.8-3.1 3.5=100 HZ PHE 92 + HG3 GLN 359 OK 92 95 100 97 3.2-3.7 117/3.7=69, 176/2205=51, 116/7.0=24, 2169/7.3=23...(11) QD PHE 92 + HG3 GLN 359 OK 81 95 100 86 2.0-2.5 147/4211=38, 152/2.5=30, 186/880=27, ~159=19...(9) QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.8-8.4 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.8-3.9 3.5=100 H ALA 95 - HG3 GLN 359 far 0 89 0 - 4.7-5.2 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 6.2-8.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 8.6-11.3 H GLY 57 - HG3 GLN 59 far 0 92 0 - 9.6-10.0 H ALA 95 - HG3 GLN 59 far 0 89 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.77: H GLN 59 + HG3 GLN 59 OK 77 78 100 99 3.4-3.6 837/2.5=61, 2.9/1316=59, 835/1.8=46, 4.9=43...(12) H ALA 116 - HG3 GLN 359 far 0 99 0 - 3.9-4.1 H LEU 89 - HG3 GLN 359 far 0 100 0 - 7.9-8.6 H GLN 101 - HG3 GLN 359 far 0 92 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 4.8-5.0 4.9=100 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.99: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 3.3-3.5 3.5=100 QD PHE 92 + HG2 GLN 359 OK 72 95 100 77 3.0-3.4 147/2267=30, 152/2.5=28, ~159=19, 108/3.7=18...(7) HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 4.6-5.1 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 9.4-10.0 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 4.20 A increased from 3.96 A): 1 out of 5 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 3.5-4.0 3.5=100 H ALA 95 - HG2 GLN 359 far 0 89 0 - 5.7-6.3 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 6.7-9.1 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.4-11.4 H GLY 57 - HG2 GLN 59 far 0 92 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.95: H ALA 116 + HG2 GLN 359 OK 95 96 100 100 2.8-3.1 973/2.5=54, 2.9/2206=53, 965/3.5=37, ~2205=33...(18) H GLN 59 - HG2 GLN 59 far 0 63 0 - 4.2-4.3 H LEU 89 - HG2 GLN 359 far 0 97 0 - 8.0-8.8 H GLN 101 - HG2 GLN 359 far 0 81 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.38 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.72: H GLU 60 + HG2 GLN 59 OK 72 73 98 100 5.0-5.5 4.9=100 H GLN 105 - HG2 GLN 359 far 0 71 0 - 9.2-10.4 H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.3-10.0 Violated in 3 structures by 0.01 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.67: QB ALA 63 + HA GLU 60 OK 67 97 100 69 2.2-2.9 900/389=39, 863/3.0=33, 911/2247=14, 5.9/2247=8 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.4-8.1 QG ARG 74 - HA GLU 67 far 0 54 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.64 A increased from 3.43 A): 2 out of 8 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.3-3.7 3.7=96, 135/1.8=76, ~138=39, 3.0/2239=37...(14) HA THR 56 + HG3 GLU 60 OK 67 81 85 97 2.9-3.9 3.2/2229=50, 2108=31, 3.0/2105=30, ~2231=30...(15) HA ALA 117 - HG3 GLU 360 far 0 98 0 - 4.3-7.5 HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 4.5-5.9 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.4-8.7 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 7.9-9.3 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 9.5-12.3 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.92: HA GLU 60 + HG2 GLU 60 OK 92 100 93 99 2.2-3.6 135=91, 3.0/138=63, 3.0/860=37, ~2239=22...(12) HA THR 56 - HG2 GLU 60 far 3 65 5 - 3.4-5.3 HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 4.2-6.5 HA ALA 117 - HG2 GLU 360 far 0 92 0 - 4.6-7.6 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 9.1-9.9 Violated in 2 structures by 0.02 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.5-3.0 3.0=100 HA2 GLY 57 - HB3 GLU 60 far 2 87 3 - 3.3-5.3 HA THR 56 - HB3 GLU 60 far 0 65 0 - 3.4-4.4 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 4.7-7.2 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 6.9-9.2 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.6-3.3 1765=79, 2231/1.8=73, 1767/3.0=61, 2236/3.0=57...(16) QG2 THR 56 - QG GLU 99 far 0 85 0 - 8.3-11.4 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.83: HG12 ILE 100 + QG GLU 99 OK 83 90 93 100 2.9-4.5 237/243=71, 3477=42, 3.2/1613=41, ~1612=40...(15) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 5.0-8.7 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 9.3-12.3 Violated in 3 structures by 0.02 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 2.5-3.9 1765/1.8=77, 1767/3.0=63, 2236/138=61, 1776/2245=34...(15) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 9.0-10.6 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 - 8.4-10.9 Violated in 20 structures by 5.69 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.5-3.1 1767=96, 2236/1.8=74, 1765/3.0=58, 2231/3.0=57...(16) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.5-9.6 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 3 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 60 far 0 68 0 - 4.3-5.4 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 7.5-10.4 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 9.1-11.9 Violated in 20 structures by 1.20 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 4.09 A increased from 3.63 A): 1 out of 8 assignments used, quality = 0.77: QG ARG 66 + QB GLU 67 OK 77 86 90 99 2.5-4.8 953/951=61, 2456/2.5=55, 5.5=40, 2459/2.5=39...(14) QB ALA 63 - QB GLU 67 far 0 64 0 - 4.3-6.5 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.4-5.5 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.5-5.1 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.0-7.3 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 9.3-12.1 Violated in 5 structures by 0.07 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.3-2.8 1767/1.8=81, 2231/138=61, 1765/3.0=59, 1776/2250=43...(16) HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 7.0-9.9 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.2-10.3 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 7.2-8.4 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.4-9.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.7-10.9 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.6-9.5 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.2-11.4 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 64 + HG3 GLU 60 far 2 100 3 - 4.8-6.1 H PHE 50 + HG3 GLU 60 far 0 65 0 - 7.8-11.0 HZ PHE 92 + HG3 GLU 360 far 0 73 0 - 8.4-9.5 HZ PHE 92 + QG GLU 99 far 0 60 0 - 9.0-11.2 Violated in 19 structures by 0.91 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 5.23 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.93: HE21 GLN 64 + HG3 GLU 60 OK 93 100 100 93 4.0-5.3 2242/1.8=85, 919/2229=56 H LEU 122 - QG GLU 99 far 0 86 0 - 6.8-9.2 Violated in 1 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.83 A increased from 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 3.7-4.7 860/1.8=99, 862/3.0=87, 5.1=84, 2250/3.0=80...(17) H GLN 105 - QG GLU 99 far 0 89 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 5.7-8.1 H GLU 114 + HG3 GLU 360 far 0 99 0 - 6.5-8.7 H LEU 118 + HG3 GLU 360 far 0 96 0 - 6.6-9.7 Violated in 20 structures by 1.97 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.57: H ALA 102 + QG GLU 99 OK 57 69 83 99 4.9-5.7 2033/3.4=72, 3437/6.0=47, 467/6.9=42, 7.6/243=36...(12) H GLN 64 - HG3 GLU 60 far 2 65 3 - 5.5-7.5 H LEU 62 - HG3 GLU 60 far 0 87 0 - 6.0-7.9 Violated in 4 structures by 0.02 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 5.06 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.87: HE21 GLN 64 + HG2 GLU 60 OK 87 100 98 89 3.0-5.2 2238/1.8=77, 919/2231=53 Violated in 2 structures by 0.01 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + HG2 GLU 360 far 0 99 0 - 5.1-7.9 H LEU 118 + HG2 GLU 360 far 0 96 0 - 6.1-9.2 Violated in 20 structures by 2.36 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: H GLN 64 + HG2 GLU 60 poor 18 65 28 - 4.5-6.9 H LEU 62 + HG2 GLU 60 far 0 87 0 - 6.0-7.4 Violated in 9 structures by 0.29 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.93: H GLU 60 + HG2 GLU 60 OK 93 97 95 100 2.6-4.6 2250/138=86, 3.0/2227=83, 862/3.0=78, 860=71...(15) Violated in 4 structures by 0.01 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.9 3.0=100 H CYS 69 - HA GLU 67 far 7 89 8 - 3.6-4.8 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.72 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 4.2-4.7 177/3.6=82, 179/389=75, 175/3.0=62, 882/5.0=58...(17) H GLN 64 + HA GLU 60 OK 93 100 98 96 3.8-4.6 911/2225=87, 180/389=65 H GLN 64 - HA GLU 67 far 0 91 0 - 7.4-8.5 H LEU 93 - HA GLU 360 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.1-3.3 3.6=100 H ALA 117 - HA GLU 360 far 0 97 0 - 5.3-6.3 H GLU 90 - HA GLU 367 far 0 64 0 - 9.3-10.9 H GLY 94 - HA GLU 60 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 4.03 A increased from 3.79 A): 1 out of 7 assignments used, quality = 0.60: H ALA 61 + HB2 GLU 60 OK 60 71 85 100 3.4-4.2 4.1=96, 172/2250=56, 5.0/138=45, 3.6/136=35...(9) H GLU 114 - HB2 GLU 360 far 0 92 0 - 6.2-8.3 H LEU 118 - HB2 GLU 360 far 0 85 0 - 6.4-8.2 H ALA 61 - HB3 GLN 64 far 0 33 0 - 8.1-8.9 H GLU 114 - QB GLU 367 far 0 87 0 - 8.2-10.6 H ALA 61 - QB GLU 67 far 0 66 0 - 9.2-11.7 H GLU 114 - HB3 GLN 364 far 0 47 0 - 9.7-11.1 Violated in 5 structures by 0.05 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.87: H GLU 60 + HB2 GLU 60 OK 87 89 100 99 2.1-2.9 2251/1.8=56, 4.1=49, 860/3.0=40, 172/4.1=31...(15) H CYS 69 - QB GLU 67 far 0 96 0 - 4.2-5.6 H CYS 69 - HB3 GLN 64 far 0 54 0 - 5.9-7.1 H GLU 60 - HB3 GLN 64 far 0 44 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.64 A increased from 3.43 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.1-3.5 862=94, 2250/1.8=82, 860/3.0=56, 172/4.1=45...(16) Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 A increased from 3.58 A): 1 out of 3 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 3.1-4.4 4.1=100 H GLU 114 - HB3 GLU 360 far 0 92 0 - 6.0-8.4 H LEU 118 - HB3 GLU 360 far 0 85 0 - 6.3-9.2 Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 0 91 0 - 4.6-6.5 H TYR 52 + HB2 GLU 60 far 0 73 0 - 6.1-8.1 H GLN 71 + HB3 GLN 64 far 0 50 0 - 9.2-10.0 H ARG 74 + QB GLU 367 far 0 53 0 - 9.5-13.2 Violated in 20 structures by 1.10 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.99: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.4-3.6 3.6=100 H GLN 64 - HA ALA 61 far 0 100 0 - 5.0-5.9 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 7.8-8.5 H LEU 93 - HA ALA 61 far 0 99 0 - 8.0-9.1 H LEU 93 - HA ARG 108 far 0 73 0 - 8.5-10.1 H LEU 62 - HA ALA 361 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.39 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 4.9-5.3 172/2.9=96, 1671/2.1=95, 175/3.6=71, 6.4=61...(10) H GLN 105 - HA ARG 108 far 7 69 10 - 5.4-6.8 H GLN 105 - HA GLN 107 far 0 91 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 50 + HA ALA 61 OK 95 96 100 99 2.9-4.1 71=94, ~277=43, 78/3.6=42, 4131/5.4=31...(9) Violated in 3 structures by 0.01 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 7.9-9.5 H GLU 67 + HA ALA 61 far 0 97 0 - 9.2-10.5 Violated in 20 structures by 4.36 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 + QD2 LEU 362 OK 49 100 50 97 1.5-3.8 2269=33, 3791/4266=19, 2271/3.1=17, 2273/3.1=16...(40) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.6-3.6 2361=49, 2.1/2374=49, 2368/3.9=34, 2.1/2375=33...(23) QD1 LEU 65 + QD2 LEU 362 OK 45 90 60 82 1.9-4.6 4289/147=31, 2361=24, 2.1/2374=12, 2280/2.1=12...(16) QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 6.1-7.5 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 8.9-10.1 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 2 out of 12 assignments used, quality = 0.96: QG1 VAL 88 + QD2 LEU 62 OK 94 100 95 99 1.4-3.6 2270/2.1=39, 2.1/3148=33, 3794/2266=33, 3777/3747=27...(24) QG1 VAL 88 + QD2 LEU 362 OK 39 100 43 92 2.3-4.5 3777/4268=31, 3796/4266=28, 3794/4264=26, 4197/3.1=24...(15) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 6.9-8.1 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 7.5-9.8 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.6-8.7 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 7.7-9.3 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 8.5-10.6 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 8.9-10.0 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 9.3-10.4 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 9.5-11.2 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 9.8-11.3 Violated in 1 structures by 0.02 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 31 100 33 96 1.4-5.5 2.1/2260=22, 3.0/780=19, 2278=18, 2272/2.1=17...(34) QB ALA 115 - QD2 LEU 62 far 0 97 0 - 5.7-6.5 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.1-7.6 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 7.8-8.5 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.93: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.1 3.1=100 HB3 LEU 62 + QD2 LEU 362 OK 51 78 68 96 1.2-4.3 2271/2.1=30, 1.8/780=29, 2284=21, 3.1/2260=18...(29) HG3 GLN 91 + QD2 LEU 62 OK 31 95 48 69 2.0-3.8 3216/2374=21, 5.4/2317=17, 1155/2312=16, 3215/2361=15...(11) HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 4.5-7.3 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.2-8.6 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 10 assignments used, quality = 0.92: HB3 PRO 112 + QD2 LEU 62 OK 87 95 93 100 2.7-3.6 1.8/4210=71, 3751=49, 3791/2.1=47, 2.3/3747=43...(19) QB ALA 61 + QD2 LEU 62 OK 39 100 40 96 2.5-4.8 4145/4215=51, 4146/4216=45, 1595=38, 882/4.4=38...(10) QB ALA 61 - QD2 LEU 362 far 0 100 0 - 4.6-6.1 HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 4.9-5.7 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.6-9.9 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 8.3-9.5 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 8.5-11.4 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 8.6-9.6 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 9.1-10.4 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 15 assignments used, quality = 0.42: HB2 PRO 112 + QD2 LEU 62 OK 42 100 43 100 3.4-4.8 1.8/3751=53, 2.3/3747=46, 3792/2.1=46, 3752=44...(19) HB2 PRO 112 - QD2 LEU 362 far 0 100 0 - 5.2-5.8 QB GLN 59 - QD2 LEU 362 far 0 97 0 - 5.2-5.7 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 5.3-6.5 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 5.8-7.3 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 6.5-7.4 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.4-9.5 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 7.5-9.7 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 7.8-9.8 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.8-9.6 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 8.2-10.9 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 8.3-9.4 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 8.8-11.8 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 9.2-10.0 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.9-12.0 Violated in 13 structures by 0.52 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.50 A increased from 4.69 A): 1 out of 10 assignments used, quality = 0.56: HG2 GLN 59 + QD2 LEU 362 OK 56 99 58 99 5.1-5.9 2208/2.1=79, 3.7/2195=75, ~2207=73, 2204/3746=28 HG2 GLU 113 - QD2 LEU 62 far 0 60 0 - 6.3-7.6 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.8-8.7 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.9-7.8 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 7.5-8.3 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 7.6-9.3 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 7.8-11.1 HG2 GLU 113 - QD2 LEU 362 far 0 60 0 - 8.0-8.7 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 8.1-10.7 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 9.1-11.1 Violated in 12 structures by 0.10 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 2 out of 7 assignments used, quality = 0.91: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 3.0-3.6 1.8/4212=71, 3.0/2289=64, 2.4/147=53, 2277/2.1=43...(17) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.5-2.2 3.0/2289=64, 2.4/147=53, 1.8/3238=48, 4.4/166=41...(19) HB3 PHE 92 - QD2 LEU 362 far 2 65 3 - 3.9-5.9 HD2 ARG 66 - QD2 LEU 362 far 0 97 0 - 4.1-8.4 HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 4.8-7.7 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 5.4-7.1 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 49 100 50 97 1.5-3.8 2260=33, 4210/4265=22, 3.1/2271=17, 3751/4267=17...(38) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.2-12.1 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 2 out of 12 assignments used, quality = 0.91: QG1 VAL 88 + QD1 LEU 62 OK 89 100 90 99 1.7-4.3 2262/2.1=59, 3796/3791=40, 3794/3792=32, 2288/2.1=29...(16) QG1 VAL 88 + QD1 LEU 362 OK 22 100 23 96 3.6-4.8 3794/4265=40, 3796/4267=39, 4197/3.1=35, 4205/4.8=30...(14) QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 6.8-7.7 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 7.2-8.4 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 7.2-8.3 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.0-10.4 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.1-9.9 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 8.3-11.1 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 8.9-9.9 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 9.1-9.9 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 9.5-10.5 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.93: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.2-3.1 3.1=100 HB3 LEU 62 + QD1 LEU 362 OK 70 78 93 97 1.1-3.4 1.8/2273=31, 770=23, 2264/2.1=21, 3.1/2269=18...(30) HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 3.8-6.3 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 4.6-7.2 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 6.1-7.4 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 362 OK 47 100 48 98 1.6-3.6 3.0/2271=26, 2.1/2269=25, 3.0/2273=25, 2279=24...(34) QB ALA 115 - QD1 LEU 62 far 0 97 0 - 5.5-6.3 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 6.2-8.5 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 6.5-7.6 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.4 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 95 96 100 99 1.4-2.7 151=39, 1.8/2271=38, 780/2.1=29, 2198/2196=23...(31) QB ARG 48 - QD1 LEU 62 far 0 87 0 - 6.5-10.2 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 8.6-10.2 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 9.0-12.0 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 9.1-11.4 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 9.2-11.6 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 9.9-14.2 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 9 assignments used, quality = 0.99: HB3 PRO 112 + QD1 LEU 62 OK 87 95 93 100 3.1-3.8 3791=60, 2265/2.1=50, ~4210=46, ~2266=45...(16) QB ALA 61 + QD1 LEU 62 OK 84 100 90 94 1.9-4.4 4209/2.1=57, 882/4.4=43, 4.9/4304=31, 1596=29...(9) QB ALA 61 + QD1 LEU 362 OK 34 100 45 76 2.6-5.1 882/889=23, 1596=18, 4209/2260=16, 1604/2196=14...(10) HB3 PRO 112 - QD1 LEU 362 far 0 95 0 - 4.1-5.4 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.1-8.1 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.4-9.8 HB3 GLU 113 - QD1 LEU 62 far 0 76 0 - 8.2-9.6 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.6-9.8 HB3 GLU 113 - QD1 LEU 362 far 0 76 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 4.56 A increased from 3.65 A): 3 out of 17 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 97 100 98 100 3.4-4.6 2266/2.1=93, 3792=85, 1.8/3791=83, ~3751=57...(18) HB3 PRO 58 + QD1 LEU 362 OK 48 71 85 80 3.5-4.7 4254/857=35, 4.9/2196=34, 3.9/842=28, 7.2/2276=21 HB3 PRO 58 + QD1 LEU 62 OK 27 71 50 76 4.0-5.8 170/4306=68, 4.9/2196=13, 3.9/842=13 HB2 PRO 112 - QD1 LEU 362 far 2 100 3 - 4.6-5.3 QB GLN 59 - QD1 LEU 362 far 0 97 0 - 4.7-5.2 QB GLN 59 - QD1 LEU 62 far 0 97 0 - 5.5-6.1 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 6.8-8.5 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 7.0-8.6 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 7.3-10.7 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 8.3-11.3 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 8.3-9.9 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.5-11.0 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.9-9.9 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.1-10.7 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 9.4-10.0 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 9.7-11.9 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.46 A increased from 4.37 A): 1 out of 10 assignments used, quality = 0.78: HG2 GLN 59 + QD1 LEU 362 OK 78 87 90 100 5.0-5.7 2267/2.1=73, ~4211=70, 1.8/2207=65, 3.5/857=64...(9) HG2 GLN 59 - QD1 LEU 62 far 0 87 0 - 5.9-7.3 HG2 GLU 113 - QD1 LEU 62 far 0 85 0 - 6.5-7.8 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 7.0-11.6 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 7.7-9.2 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 7.8-10.2 HG2 GLU 113 - QD1 LEU 362 far 0 85 0 - 7.9-8.6 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 8.3-10.5 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.8-10.6 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 8.9-10.8 Violated in 2 structures by 0.03 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.85: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.3-4.4 ~4212=73, 3238/2.1=69, ~2289=61, ~147=52...(17) HB2 PHE 92 - QD1 LEU 362 far 11 85 13 - 4.7-6.4 HD2 ARG 66 - QD1 LEU 362 far 2 99 3 - 4.7-8.8 HD2 ARG 66 - QD1 LEU 62 far 0 99 0 - 5.3-9.0 HB2 CYS 49 - QD1 LEU 62 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 40 100 40 99 1.4-5.5 2269/2.1=27, 780/3.0=26, 2.1/2279=25, 2263=24...(34) Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 100 100 100 100 1.6-3.6 2271/3.0=38, 2273/3.0=37, 2260/2.1=32, 2272=32...(34) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 65 + HG LEU 62 OK 92 97 95 100 1.5-4.9 2261/2.1=64, 2368/4.3=60, ~2374=51, 3230/2291=42...(13) QD1 LEU 65 + HG LEU 362 OK 41 97 55 78 2.6-6.0 4281/2.1=33, 4289/145=30, 2261/2278=15, ~2375=14...(8) QD2 LEU 89 - HG LEU 62 far 0 65 0 - 7.0-8.9 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.1-11.1 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 7.4-11.6 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 62 + HG LEU 362 OK 44 99 45 99 1.6-4.8 2273/2.1=36, 780/2.1=34, 1.8/2283=24, ~2271=24...(29) QB ARG 48 - HG LEU 62 far 0 78 0 - 7.7-11.2 HG LEU 89 - HG LEU 62 far 0 60 0 - 9.3-12.1 QB LEU 84 - HG LEU 362 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.05 A increased from 4.48 A): 2 out of 8 assignments used, quality = 0.95: QB ALA 61 + HG LEU 62 OK 79 99 80 100 3.2-5.3 4209/2.1=95, 1670/5.3=60, 1596/2.1=54, 1603/4.3=49...(10) HB3 PRO 112 + HG LEU 62 OK 74 78 95 100 3.6-5.2 ~4210=79, ~2266=78, 3791/2.1=72, 3751/2.1=70...(18) QB ALA 61 - HG LEU 362 far 7 99 8 - 4.9-7.8 QB ARG 66 - HG LEU 362 far 2 71 3 - 4.9-8.6 HB3 PRO 112 - HG LEU 362 far 0 78 0 - 5.4-7.0 QB ARG 66 - HG LEU 62 far 0 71 0 - 5.8-8.0 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.9-11.5 HG LEU 96 - HG LEU 362 far 0 96 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 + HG LEU 362 OK 41 100 43 96 1.3-5.3 770/2.1=26, 2284/2.1=25, ~2273=19, 1.8/2281=19...(29) HB3 LEU 89 - HG LEU 62 far 0 87 0 - 8.6-10.5 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 89 100 90 100 1.2-4.3 780/1.8=40, 2.1/770=35, ~2273=26, 2264=25...(32) Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 5 100 5 - 3.1-5.1 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 8.5-10.8 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 8.7-11.7 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 362 far 5 100 5 - 3.1-5.1 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 4.4-6.0 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.3-11.3 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 2 out of 8 assignments used, quality = 0.99: QG1 VAL 88 + HG LEU 62 OK 96 100 98 99 1.6-4.5 2270/2.1=72, 2262/2.1=69, ~3148=41, ~3141=36...(10) QG1 VAL 88 + HG LEU 362 OK 70 100 73 96 3.2-5.3 4197/3.0=47, 4205/5.0=43, 886/5.2=38, 2262/2.1=29...(11) QD1 LEU 93 - HG LEU 62 far 0 68 0 - 8.1-10.2 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 8.1-11.1 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 8.5-11.7 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 8.5-11.5 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.8-12.0 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 1 out of 9 assignments used, quality = 0.70: HA PHE 92 + QD2 LEU 62 OK 70 71 100 99 1.3-3.4 3.0/4212=46, 2291/2.1=46, 3.0/2317=38, 3.7/147=33...(15) HA GLN 59 - QD2 LEU 362 far 0 96 0 - 3.9-4.6 HA PRO 112 - QD2 LEU 62 far 0 96 0 - 4.5-5.0 HA PHE 92 - QD2 LEU 362 far 0 71 0 - 4.6-6.9 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 4.8-6.0 HA GLN 59 - QD2 LEU 62 far 0 96 0 - 5.2-6.2 HA PRO 112 - QD2 LEU 362 far 0 96 0 - 6.6-7.3 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 7.6-10.2 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.79 A increased from 3.56 A): 2 out of 9 assignments used, quality = 0.96: HA GLN 59 + QD1 LEU 362 OK 89 96 95 98 3.0-3.8 2196=58, 2195/2.1=46, ~4218=30, 3.7/2276=29...(14) HA PHE 92 + QD1 LEU 62 OK 67 71 95 99 1.7-4.2 2289/2.1=75, 2291/2.1=53, 3.0/2277=36, ~4212=30...(14) HA GLN 59 - QD1 LEU 62 far 5 96 5 - 3.7-4.6 HA PHE 92 - QD1 LEU 362 far 2 71 3 - 3.9-5.9 HA PRO 112 - QD1 LEU 62 far 0 96 0 - 4.5-5.0 HA PRO 112 - QD1 LEU 362 far 0 96 0 - 5.5-6.6 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 5.6-7.8 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 7.4-9.6 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 8.6-9.6 Violated in 1 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.71: HA PHE 92 + HG LEU 62 OK 71 71 100 100 1.8-4.1 2289/2.1=91, ~4212=44, ~2317=40, ~1172=38...(13) HA GLN 59 - HG LEU 362 far 2 96 3 - 4.5-6.4 HA GLN 59 - HG LEU 62 far 0 96 0 - 4.6-7.1 HA GLN 91 - HG LEU 62 far 0 100 0 - 5.2-8.5 HA PHE 92 - HG LEU 362 far 0 71 0 - 5.3-8.1 HA PRO 112 - HG LEU 62 far 0 96 0 - 5.6-6.9 HA PRO 112 - HG LEU 362 far 0 96 0 - 7.1-8.7 HA GLN 91 - HG LEU 362 far 0 100 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 2.8-3.6 3.6=100 H HIS 51 - HA LEU 62 far 0 87 0 - 6.1-7.3 H ALA 63 - HA LEU 362 far 0 92 0 - 6.8-9.3 H GLU 90 - HA LEU 62 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.80: H LEU 65 + HA LEU 62 OK 80 85 95 100 3.3-4.3 203=78, 2400/2368=54, 2384/2356=49, 202/3.6=43...(14) H ARG 66 - HA LEU 62 far 2 63 3 - 4.3-5.6 HE ARG 44 - HA LEU 45 far 0 71 0 - 5.6-7.8 H ARG 66 - HA LEU 362 far 0 63 0 - 8.3-10.4 H LEU 65 - HA LEU 362 far 0 85 0 - 9.5-11.0 Violated in 2 structures by 0.01 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.9-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.8 3.0=100 H GLN 64 - HA LEU 62 far 0 97 0 - 4.2-5.8 H LEU 93 - HA LEU 62 far 0 100 0 - 6.6-7.3 H LEU 62 - HA LEU 362 far 0 85 0 - 6.9-8.8 H LEU 93 - HA LEU 362 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.50 A increased from 5.22 A): 0 out of 6 assignments used, quality = 0.00: H GLN 59 + HB2 LEU 62 poor 14 68 20 - 4.7-6.7 H ALA 116 + HB2 LEU 362 far 0 97 0 - 6.9-8.4 H LEU 89 + HB2 LEU 362 far 0 99 0 - 7.0-9.0 H GLN 59 + HB2 LEU 362 far 0 68 0 - 7.9-9.0 H LEU 89 + HB2 LEU 62 far 0 99 0 - 9.0-10.3 H LEU 68 + HB2 LEU 62 far 0 100 0 - 9.1-11.3 Violated in 14 structures by 0.17 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.54 A increased from 4.27 A): 1 out of 7 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 2.8-4.4 4.6=94, 1878/1.8=81, 176/4.0=61, 900/5.9=34...(12) H ALA 63 - HB3 LEU 362 far 0 81 0 - 5.8-7.7 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.2-8.4 H GLY 94 - HB3 LEU 362 far 0 68 0 - 7.5-9.6 H GLU 90 - HB3 LEU 362 far 0 100 0 - 8.4-10.0 H HIS 51 - HB3 LEU 62 far 0 73 0 - 8.5-9.5 H GLU 90 - HB3 LEU 62 far 0 100 0 - 9.4-11.3 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 6 assignments used, quality = 0.00: H LEU 89 + HB3 LEU 362 far 0 99 0 - 5.8-7.7 H GLN 59 + HB3 LEU 62 far 0 68 0 - 6.3-8.3 H LEU 89 + HB3 LEU 62 far 0 99 0 - 7.7-9.3 H LEU 68 + HB3 LEU 62 far 0 100 0 - 7.7-10.4 H ALA 116 + HB3 LEU 362 far 0 97 0 - 8.0-9.7 H GLN 59 + HB3 LEU 362 far 0 68 0 - 8.6-10.0 Violated in 20 structures by 1.49 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.9-3.8 147/2.1=74, ~166=72, 3.7/2291=72, ~4212=67...(18) QD PHE 92 + HG LEU 362 OK 94 97 98 99 3.5-5.1 ~4216=73, 186/5.2=54, 1852/3.7=45, 150/2288=29...(13) H LEU 96 - HG LEU 62 far 0 99 0 - 6.0-9.2 HE22 GLN 59 - HG LEU 362 far 0 93 0 - 6.1-8.7 HE22 GLN 59 - HG LEU 62 far 0 93 0 - 8.1-9.9 H LEU 96 - HG LEU 362 far 0 99 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 3 out of 7 assignments used, quality = 0.78: H ALA 63 + HG LEU 62 OK 58 81 73 100 4.8-5.9 2296/3.0=85, 1878/3.0=84, 6.0=79, 176/5.3=62...(12) H GLY 94 + HG LEU 62 OK 28 68 55 75 4.7-7.2 435/2291=51, 432/145=21, 2311/2.1=20, 2303/2.1=20 H ALA 63 + HG LEU 362 OK 27 81 38 90 4.0-7.6 905/2.1=32, 5.1/2279=31, 904/2.1=29, 2296/2283=23...(9) H HIS 51 - HG LEU 62 far 0 73 0 - 7.1-9.8 H GLU 90 - HG LEU 62 far 0 100 0 - 7.9-9.8 H GLY 94 - HG LEU 362 far 0 68 0 - 8.4-11.2 H HIS 51 - HG LEU 362 far 0 73 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.72 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.89: H LEU 62 + HG LEU 62 OK 85 85 100 100 3.3-4.7 1877/3.0=78, 883/3.0=77, 5.3=71, ~4304=51...(17) H LEU 62 + HG LEU 362 OK 28 85 35 95 4.0-6.9 2304/2.1=39, 4.4/2279=28, 888/2.1=24, ~146=21...(13) H LEU 93 - HG LEU 62 far 0 100 0 - 5.0-7.1 H GLN 64 - HG LEU 62 far 0 97 0 - 6.4-8.6 H GLN 64 - HG LEU 362 far 0 97 0 - 7.4-10.2 H LEU 93 - HG LEU 362 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 4 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.5-2.0 147/2.1=68, 144/3791=58, 2.4/2277=56, ~166=55...(25) QD PHE 92 + QD1 LEU 362 OK 99 100 100 99 1.9-3.6 144/4267=57, ~4216=56, 186/4.8=39, 1852/4.0=31...(16) HZ PHE 92 + QD1 LEU 62 OK 65 73 98 91 2.9-4.0 ~166=55, 5.8/2277=30, 117/2196=27, ~2309=27...(9) HZ PHE 92 + QD1 LEU 362 OK 45 73 78 79 3.7-4.9 ~4216=56, 2.2/2302=24, 171/5.9=19, ~2309=12...(6) HE22 GLN 59 - QD1 LEU 362 far 0 100 0 - 4.9-5.7 H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.1-6.6 HE22 GLN 59 - QD1 LEU 62 far 0 100 0 - 5.9-6.8 H PHE 50 - QD1 LEU 62 far 0 81 0 - 6.0-9.0 H LEU 96 - QD1 LEU 362 far 0 85 0 - 6.1-8.2 H PHE 50 - QD1 LEU 362 far 0 81 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 3 out of 6 assignments used, quality = 0.98: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.7-2.9 166/2.1=78, ~147=53, ~2308=51, 4.4/2277=50...(16) QE PHE 92 + QD1 LEU 362 OK 82 83 100 99 1.8-3.0 ~4215=73, 132/4.8=44, 158/5.9=39, 2.2/2301=27...(16) QD PHE 50 + QD1 LEU 62 OK 44 100 50 88 3.8-5.8 277/6.0=42, 75/5.1=26, 80/4.4=24, 2309/2.1=21...(8) QD PHE 50 - QD1 LEU 362 far 7 100 8 - 4.5-6.6 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 7.0-9.5 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 5.15 A increased from 4.58 A): 3 out of 8 assignments used, quality = 0.89: H ALA 63 + QD1 LEU 362 OK 59 65 93 98 3.1-5.5 2216/2196=42, 4.6/2273=35, 4.6/2271=35, 3.6/146=34...(12) H ALA 63 + QD1 LEU 62 OK 59 65 90 100 3.9-5.3 5.1=100 H GLY 94 + QD1 LEU 62 OK 36 83 60 73 3.8-6.6 437/2277=36, 435/2290=27, 2311/2.1=18, 2299/2.1=17 H GLY 94 - QD1 LEU 362 far 0 83 0 - 6.1-8.1 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.7-9.0 H GLU 90 - QD1 LEU 362 far 0 99 0 - 8.3-10.7 H ALA 117 - QD1 LEU 62 far 0 100 0 - 8.6-9.4 H ALA 117 - QD1 LEU 362 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.4-4.1 4.4=90, 883/3.1=73, 3.0/4304=69, 1877/3.1=65...(21) H LEU 62 + QD1 LEU 362 OK 84 95 90 99 2.5-4.5 889=43, 877/2196=37, 883/2273=33, 881/3792=31...(17) H LEU 93 - QD1 LEU 62 far 0 100 0 - 4.5-6.2 H GLN 64 - QD1 LEU 362 far 0 100 0 - 5.9-8.1 H GLN 64 - QD1 LEU 62 far 0 100 0 - 6.1-7.9 H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.4-8.3 HE1 HIS 51 - QD1 LEU 62 far 0 71 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 0 out of 9 assignments used, quality = 0.00: H GLN 59 + QD1 LEU 362 far 0 68 0 - 4.6-5.5 H GLN 59 + QD1 LEU 62 far 0 68 0 - 5.2-6.0 H LEU 89 + QD1 LEU 62 far 0 99 0 - 6.0-7.8 H LEU 89 + QD1 LEU 362 far 0 99 0 - 6.5-8.9 H ALA 116 + QD1 LEU 62 far 0 97 0 - 6.6-7.1 H ALA 116 + QD1 LEU 362 far 0 97 0 - 7.5-8.3 H LEU 68 + QD1 LEU 362 far 0 100 0 - 8.2-11.0 H LEU 68 + QD1 LEU 62 far 0 100 0 - 8.8-11.0 H GLN 101 + QD1 LEU 62 far 0 85 0 - 9.5-10.5 Violated in 20 structures by 0.28 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 0 out of 4 assignments used, quality = 0.00: H LEU 65 + QD1 LEU 362 far 2 85 3 - 4.9-7.5 H LEU 65 + QD1 LEU 62 far 2 85 3 - 5.4-7.2 H ARG 66 + QD1 LEU 362 far 2 63 3 - 3.9-7.7 H ARG 66 + QD1 LEU 62 far 0 63 0 - 6.1-7.9 Violated in 12 structures by 0.11 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 0 out of 5 assignments used, quality = 0.00: H VAL 88 + QD1 LEU 62 far 0 95 0 - 5.4-7.9 H VAL 88 + QD1 LEU 362 far 0 95 0 - 5.7-8.8 H GLU 113 + QD1 LEU 62 far 0 87 0 - 6.7-7.4 H GLU 113 + QD1 LEU 362 far 0 87 0 - 7.8-8.5 H GLY 110 + QD1 LEU 62 far 0 63 0 - 8.7-10.3 Violated in 20 structures by 1.11 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.4-2.7 147=77, 2.2/166=66, 2.4/4212=59, 3.7/2289=51...(25) QD PHE 92 + QD2 LEU 362 OK 33 100 35 93 3.2-4.4 144/4266=45, 186/4.8=28, 147=23, 1852/4.0=22...(13) HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 4.3-5.6 H LEU 96 - QD2 LEU 62 far 0 85 0 - 5.6-7.9 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.6-6.6 HE22 GLN 59 - QD2 LEU 362 far 0 100 0 - 5.6-6.9 H PHE 50 - QD2 LEU 62 far 0 81 0 - 5.6-8.0 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 7.1-8.5 H LEU 96 - QD2 LEU 362 far 0 85 0 - 8.5-9.6 H PHE 50 - QD2 LEU 362 far 0 81 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 3 out of 5 assignments used, quality = 0.97: QE PHE 92 + QD2 LEU 62 OK 91 93 98 100 3.2-3.9 166=93, 2.2/147=63, 4.4/4212=47, 111/4214=44...(18) QE PHE 92 + QD2 LEU 362 OK 41 93 45 97 3.6-4.8 ~4306=53, 1666/1595=44, 132/4.8=37, 2302/2.1=22...(13) QD PHE 50 + QD2 LEU 62 OK 40 97 45 93 3.2-5.4 277/1595=39, 2403/2374=34, 283/2375=34, 284/2261=32...(11) QD PHE 50 - QD2 LEU 362 far 0 97 0 - 5.0-7.0 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 1 out of 6 assignments used, quality = 0.85: QE PHE 47 + QD2 LEU 62 OK 85 100 85 100 4.9-5.7 315/2367=64, 3154/3141=62, 318/2261=58, 425/2317=54...(10) QE PHE 47 - QD2 LEU 362 far 0 100 0 - 6.2-8.8 H GLU 67 - QD2 LEU 362 far 0 78 0 - 6.8-9.2 H GLU 67 - QD2 LEU 62 far 0 78 0 - 7.2-8.5 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 7.6-9.1 HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 8.8-12.2 Violated in 7 structures by 0.06 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 5.46 A increased from 4.37 A): 3 out of 9 assignments used, quality = 0.97: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 3.9-5.4 5.1=100 H ALA 63 + QD2 LEU 362 OK 70 81 88 99 3.3-6.0 2216/2195=61, 897/3752=47, 1878/780=37, 904=35...(15) H GLY 94 + QD2 LEU 62 OK 50 68 75 98 3.8-6.0 435/2289=58, 4.5/1173=57, 430/2317=43, 7.0/4212=41...(8) H HIS 51 - QD2 LEU 62 far 0 73 0 - 5.9-8.4 H GLU 90 - QD2 LEU 62 far 0 100 0 - 6.3-7.2 H GLY 94 - QD2 LEU 362 far 0 68 0 - 7.4-9.3 H GLU 90 - QD2 LEU 362 far 0 100 0 - 8.7-10.8 H HIS 51 - QD2 LEU 362 far 0 73 0 - 8.8-10.4 H ALA 117 - QD2 LEU 62 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.47 A increased from 5.15 A): 1 out of 4 assignments used, quality = 0.94: H GLN 91 + QD2 LEU 62 OK 94 99 95 100 4.6-5.4 413/2317=76, 5.2/4208=68, 1159/2262=58, 1158/3238=54...(14) H GLN 91 - QD2 LEU 362 far 0 99 0 - 7.1-9.3 H ALA 115 - QD2 LEU 62 far 0 81 0 - 8.0-8.6 H VAL 119 - QD2 LEU 62 far 0 76 0 - 9.9-11.1 Violated in 3 structures by 0.02 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.70 A increased from 3.76 A): 3 out of 7 assignments used, quality = 0.97: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.6-4.5 4.4=100 H LEU 93 + QD2 LEU 62 OK 62 100 63 100 4.2-5.4 3.6/2289=76, 1173=69, 419/2317=57, 4.7/4212=54...(11) H LEU 62 + QD2 LEU 362 OK 51 85 60 100 3.7-5.3 877/2195=48, 187/166=47, 2304/2.1=40, 881/3752=39...(19) H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.8-7.3 H GLN 64 - QD2 LEU 362 far 0 97 0 - 6.1-8.2 H LEU 93 - QD2 LEU 362 far 0 100 0 - 7.1-9.1 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: H LEU 89 + QD2 LEU 62 far 0 99 0 - 4.8-6.1 H GLN 59 + QD2 LEU 362 far 0 68 0 - 5.9-6.7 H LEU 89 + QD2 LEU 362 far 0 99 0 - 6.5-8.7 H GLN 59 + QD2 LEU 62 far 0 68 0 - 6.6-8.0 H ALA 116 + QD2 LEU 62 far 0 97 0 - 7.3-7.7 H LEU 68 + QD2 LEU 62 far 0 100 0 - 7.7-9.1 H LEU 68 + QD2 LEU 362 far 0 100 0 - 8.0-10.6 H ALA 116 + QD2 LEU 362 far 0 97 0 - 8.8-9.7 Violated in 20 structures by 0.55 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.64: H LEU 65 + QD2 LEU 62 OK 64 95 68 100 4.6-5.8 2293/3.9=77, 938=73, 930/2366=68, 2382/2367=66...(14) H LEU 65 - QD2 LEU 362 poor 20 95 25 83 5.1-7.8 2400/4281=31, 202/904=23, 4.6/948=21, 938=21...(8) Violated in 7 structures by 0.07 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 5.50 A increased from 4.73 A): 1 out of 5 assignments used, quality = 0.51: H VAL 88 + QD2 LEU 62 OK 51 85 60 100 4.7-6.1 1124=85, 3.0/3141=74, 4.0/4207=69, 4.0/3148=56...(8) H VAL 88 - QD2 LEU 362 far 0 85 0 - 5.9-8.4 H GLU 113 - QD2 LEU 62 far 0 96 0 - 6.4-7.2 H GLU 113 - QD2 LEU 362 far 0 96 0 - 8.2-9.0 H GLY 110 - QD2 LEU 62 far 0 78 0 - 8.4-9.7 Violated in 10 structures by 0.19 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 2.5-3.6 3.0/2289=83, 1172=82, 4.0/4212=60, 1166/3751=51...(21) H PHE 92 - QD2 LEU 362 far 0 98 0 - 5.3-7.6 Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.4-2.9 3.0=100 H GLU 90 - HA ALA 363 far 0 93 0 - 6.8-8.2 H HIS 51 - HA ALA 63 far 0 99 0 - 9.1-9.7 H ALA 117 - HA ALA 363 far 0 65 0 - 9.2-10.0 H ALA 63 - HA ALA 363 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.90: H ARG 66 + HA ALA 63 OK 90 98 98 95 3.4-4.3 213=63, 208/3.6=45, 942/2418=22, 940/2422=20...(10) H ARG 66 - HA ALA 363 far 0 98 0 - 9.7-11.6 Violated in 2 structures by 0.02 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 4.5-4.9 H LEU 93 - HA ALA 363 far 0 65 0 - 6.9-7.7 H LEU 62 - HA ALA 363 far 0 95 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.79: HG2 GLN 64 + QB ALA 63 OK 79 85 95 98 2.7-3.5 2326=66, 2339/1697=56, 3.5/917=40, 3.5/926=31...(8) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.5-5.7 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 8.3-9.5 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.8-11.5 Violated in 2 structures by 0.02 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 11 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.4 2.5=100 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 3.9-6.2 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.4-7.7 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.7-7.1 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 6.0-7.0 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.7-9.8 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 6.7-8.5 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 8.2-10.7 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.2-9.3 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 3.8-6.7 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.6-6.5 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 7.2-9.4 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 8.2-12.5 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 8.8-10.2 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.1-11.1 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 4 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 5.4-7.6 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.7-11.8 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 9.8-11.4 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 3 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 8.1-11.3 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 2.7-3.5 2321=78, 911/907=69, 900/895=44, 917/912=42...(8) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.4-7.9 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 1 assignment used, quality = 0.00: QD2 LEU 87 + HG2 GLN 364 far 0 89 0 - 8.5-10.7 Violated in 20 structures by 5.05 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HB2 GLN 364 far 0 89 0 - 7.3-9.9 QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 9.3-11.1 Violated in 20 structures by 3.55 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 5.50 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.41: HA ALA 61 + HG2 GLN 64 OK 41 87 78 61 4.8-5.8 7.3/2326=38, 7.0/895=36 HB THR 56 - HG2 GLN 64 far 0 99 0 - 8.1-9.5 HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 8.2-10.2 Violated in 5 structures by 0.04 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 + HB2 GLN 64 far 0 95 0 - 4.7-6.8 HB2 SER 111 + HB2 GLN 364 far 0 99 0 - 8.7-11.6 HB THR 56 + HB2 GLN 64 far 0 95 0 - 9.4-11.4 Violated in 20 structures by 1.62 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 16 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-2.5 3.0=100 HA GLN 64 + QB GLU 67 OK 26 68 53 73 2.1-4.4 214/3.3=36, 2454/2.5=33, 2453/2.5=21, 1340=18 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 3.8-5.4 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.8-7.3 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.2-6.9 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 5.9-8.6 HA ARG 74 - QB GLN 371 far 0 84 0 - 6.2-9.7 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 6.2-8.2 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.5-6.6 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.5-8.7 HA ARG 74 - QB GLN 71 far 0 84 0 - 7.8-8.8 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.6-9.7 HD2 PRO 112 - HB2 GLU 360 far 0 50 0 - 8.7-10.3 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.9-11.0 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.9-9.9 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.55 A increased from 3.83 A): 2 out of 8 assignments used, quality = 0.53: HB THR 56 + HB2 GLU 60 OK 40 49 83 100 3.7-5.0 ~1767=68, ~2233=63, 2105/3.0=50, ~1765=48...(14) HA ALA 61 + HB2 GLU 60 OK 21 49 50 84 4.4-5.6 5.9=46, 2256/4.1=40, 2.9/891=33, 5.4/134=15...(6) HA ALA 61 - HB3 GLN 64 far 0 95 0 - 6.4-8.0 HB2 SER 111 - QB GLU 367 far 0 66 0 - 7.2-9.1 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.5-8.1 HB2 SER 111 - HB2 GLU 360 far 0 55 0 - 8.4-11.7 HA ALA 61 - QB GLU 67 far 0 60 0 - 9.1-11.5 HB2 SER 111 - HB3 GLN 364 far 0 99 0 - 9.8-11.7 Violated in 3 structures by 0.08 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 4.8-6.3 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.1-10.2 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 3.08 A increased from 2.74 A): 1 out of 5 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 4.0-7.6 HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 8.7-13.1 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 9.1-12.4 HG3 GLU 85 - HG3 GLN 364 far 0 73 0 - 10.0-16.2 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 7 assignments used, quality = 0.93: HB3 GLN 64 + HG3 GLN 64 OK 93 100 100 93 2.2-2.7 3.0=79, 910/908=26, 1340/3.7=25, 915/3.5=18...(7) QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.3-7.4 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.9-8.5 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 6.7-8.1 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 6.8-13.3 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 8.1-10.7 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 9.2-12.1 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 3.4-3.6 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 5.0-7.7 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-2.6 3.5=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 8.7-10.9 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 - 6.7-9.1 Violated in 20 structures by 3.54 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.6-2.4 907=100, 908/1.8=70, 909/3.0=58, 910/3.0=51...(15) H LEU 62 - HG2 GLN 64 far 0 95 0 - 5.5-6.7 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.97: H LEU 65 + HG2 GLN 64 OK 97 100 98 100 2.7-4.6 939=90, 931/3.0=81, 201/2339=77, 932/3.0=70...(14) Violated in 1 structures by 0.01 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.24 A increased from 3.57 A): 1 out of 10 assignments used, quality = 0.91: H TRP 72 + QB GLN 71 OK 91 91 100 100 3.7-4.0 3.9=100 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 5.9-8.0 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.2-8.0 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.4-9.2 QE PHE 47 - QB GLN 71 far 0 65 0 - 6.7-8.8 H TRP 72 - QB GLU 67 far 0 68 0 - 7.7-9.4 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 9.1-11.0 HZ2 TRP 72 - QB GLU 367 far 0 53 0 - 9.3-11.2 HZ2 TRP 72 - HB3 GLN 64 far 0 87 0 - 9.8-13.2 QE PHE 47 - QB GLU 367 far 0 46 0 - 9.9-11.0 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 2 assignments used, quality = 0.00: QE PHE 47 + HB2 GLN 64 far 0 78 0 - 5.5-7.9 HZ2 TRP 72 + HB2 GLN 64 far 0 87 0 - 9.5-12.7 Violated in 20 structures by 2.00 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.1 909=100, 910/1.8=73, 2339/3.0=59, 908/3.0=58...(15) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.7-7.7 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.8-12.1 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 2.1-3.5 931=97, 2348/1.8=72, 201/909=69, 939/3.0=55...(15) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-2.8 3.0=100 H LEU 62 - HA TYR 52 far 0 62 0 - 5.4-5.9 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 7.1-8.3 H LEU 62 - HA GLN 64 far 0 95 0 - 7.1-7.9 H GLN 64 - HA TYR 52 far 0 70 0 - 8.7-9.3 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 3.3-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.82 A increased from 3.60 A): 1 out of 9 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 3.4-3.7 3.8=99 H GLN 64 - QB GLU 67 far 0 67 0 - 4.5-6.8 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.4-6.1 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.4-7.4 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.4-8.7 H LEU 62 - QB GLU 67 far 0 60 0 - 8.2-10.9 H LEU 45 - QB GLN 71 far 0 65 0 - 8.4-11.8 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.8-11.3 H LEU 45 - HB3 GLN 64 far 0 78 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.27 A increased from 3.60 A): 1 out of 5 assignments used, quality = 0.92: H LEU 65 + HB3 GLN 64 OK 92 100 93 100 3.4-4.4 932=98, 931/1.8=91, 201/910=66, 3.6/1340=63...(17) H LEU 65 - QB GLU 67 far 0 67 0 - 4.5-6.6 H LEU 65 - HB2 GLU 60 far 0 56 0 - 8.1-9.6 HE ARG 44 - QB GLN 71 far 0 91 0 - 8.1-11.5 H LEU 65 - QB GLN 71 far 0 90 0 - 9.1-11.0 Violated in 2 structures by 0.01 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 + HG3 GLN 64 far 0 95 0 - 5.4-7.5 HB2 SER 111 + HG3 GLN 364 far 0 99 0 - 7.7-11.5 HB THR 56 + HG3 GLN 64 far 0 95 0 - 8.6-11.2 Violated in 20 structures by 2.40 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.95: H GLN 64 + HG3 GLN 64 OK 95 100 95 100 1.9-3.5 908=100, 907/1.8=77, 909/3.0=63, 910/2335=57...(15) H LEU 62 - HG3 GLN 64 far 0 99 0 - 6.9-8.2 Violated in 2 structures by 0.04 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 5.07 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.97: H LEU 65 + HG3 GLN 64 OK 97 100 98 100 3.2-5.1 939/1.8=92, 931/3.0=90, 5.3=89, 201/908=86...(13) Violated in 1 structures by 0.01 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 3.6-3.9 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 4.6-8.9 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 0 63 0 - 6.2-9.5 Violated in 20 structures by 4.01 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.61 A increased from 4.34 A): 2 out of 10 assignments used, quality = 0.95: HA LEU 62 + HB3 LEU 65 OK 87 97 90 100 3.0-5.0 2356/1.8=82, 2368/3.1=75, 203/933=62, 3.9/2367=48...(13) HA ARG 66 + HB3 LEU 65 OK 62 99 63 100 3.7-5.0 3.0/943=73, 3.6/954=45, 6.1=44, 6.4/933=34...(16) HA ARG 66 - HB3 LEU 365 far 0 99 0 - 6.6-9.8 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 7.8-8.5 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 7.8-10.0 HA LEU 62 - HB3 LEU 365 far 0 97 0 - 8.3-10.6 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 8.7-11.8 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 8.9-11.4 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 9.2-10.4 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 1 out of 12 assignments used, quality = 0.99: HA LEU 62 + HB2 LEU 65 OK 99 100 100 99 1.9-4.0 2368/3.1=66, 203/930=54, 3.9/2366=42, 2355/1.8=38...(13) HA ARG 66 - HB2 LEU 65 far 0 89 0 - 5.3-5.8 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 6.4-8.3 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 7.9-10.5 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.9-9.1 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 8.0-10.4 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 8.1-9.9 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 8.7-10.2 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 8.8-10.0 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 9.0-11.4 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 9.8-12.7 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 9.8-12.2 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 10 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-2.5 3.1=100 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.1-7.3 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 5.9-8.7 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 6.4-8.1 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.9-9.6 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.8-10.0 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 9.0-12.2 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.9-7.1 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.8-9.2 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 7.7-9.1 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.7-9.7 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 9.5-10.8 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 0 out of 8 assignments used, quality = 0.00: HB2 PHE 50 + QD2 LEU 65 poor 20 100 20 - 2.6-5.5 HD2 ARG 70 + QD2 LEU 65 far 2 63 3 - 3.8-10.9 HB2 PHE 47 + QD2 LEU 65 far 0 89 0 - 4.9-7.3 HD2 ARG 70 + QD2 LEU 365 far 0 63 0 - 6.3-10.7 HA LEU 73 + QD2 LEU 65 far 0 81 0 - 8.2-11.0 HB2 PHE 50 + QD2 LEU 365 far 0 100 0 - 8.3-10.5 QD ARG 46 + QD2 LEU 65 far 0 100 0 - 8.6-11.0 HA LEU 73 + QD2 LEU 365 far 0 81 0 - 9.8-13.4 Violated in 14 structures by 0.65 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 5.02 A increased from 4.23 A): 3 out of 7 assignments used, quality = 0.87: HD2 ARG 66 + QD2 LEU 65 OK 78 92 85 100 1.8-6.0 2.5/4295=91, 940/947=61, ~4283=41, 3.2/4296=39...(15) HB3 PHE 92 + QD2 LEU 365 OK 24 76 40 77 4.4-7.0 ~4289=72, 3233/2.1=13, 2268/2374=7 HB3 PHE 92 + QD2 LEU 65 OK 23 76 30 100 3.1-6.0 4.0/1171=63, ~2394=62, ~3230=61, ~4288=61...(9) HB2 PHE 92 - QD2 LEU 65 far 11 63 18 - 4.4-7.4 HD2 ARG 66 - QD2 LEU 365 far 5 92 5 - 4.9-8.9 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 5.4-8.2 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-3.6 2261=60, 2374/2.1=54, 3.9/2368=44, 2289/3230=38...(22) QD2 LEU 62 + QD1 LEU 365 OK 49 99 63 79 1.9-4.6 2261=30, 2266/3793=15, 2.1/2280=14, 2374/2.1=14...(14) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.7-9.1 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 7.1-9.4 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 365 far 2 90 3 - 3.0-5.6 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.2-6.0 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 4.5-5.9 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.5-8.2 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 9.7-11.3 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 9.9-11.2 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 9.9-12.0 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 8 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 65 - HG LEU 365 far 0 100 0 - 4.5-5.9 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 5.2-9.3 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 5.5-7.8 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 5.9-8.8 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 7.2-10.9 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 + HB3 LEU 65 poor 19 96 20 - 3.9-5.6 QG1 VAL 88 + HB3 LEU 365 far 0 96 0 - 4.7-5.9 QD2 LEU 86 + HB3 LEU 65 far 0 60 0 - 6.4-8.5 QD2 LEU 86 + HB3 LEU 365 far 0 60 0 - 9.0-11.2 QD1 LEU 93 + HB3 LEU 65 far 0 90 0 - 9.1-10.5 Violated in 16 structures by 0.30 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HB2 LEU 365 far 2 87 3 - 4.0-6.3 QG1 VAL 88 + HB2 LEU 65 far 0 87 0 - 4.4-6.2 QD1 LEU 93 + HB2 LEU 65 far 0 97 0 - 9.0-10.0 Violated in 20 structures by 0.43 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.3-4.7 2367/1.8=79, 2374/3.1=67, 3.9/2356=67, 2261/3.1=59...(12) QD2 LEU 62 - HB2 LEU 365 far 10 100 10 - 4.9-7.8 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 8.9-11.8 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 9.4-11.1 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 6 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.9-4.6 2366/1.8=80, 2374/3.1=63, 2261/3.1=58, 2375/3.0=57...(11) QD2 LEU 62 - HB3 LEU 365 far 5 98 5 - 5.0-7.9 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 8.1-10.3 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 8.8-11.3 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 14 assignments used, quality = 0.96: HA LEU 62 + QD1 LEU 65 OK 96 99 98 99 1.2-3.6 2356/3.1=49, 203/936=44, 3.0/2399=43, 2369/2.1=35...(19) HA ARG 66 - QD1 LEU 65 poor 19 97 20 - 2.2-4.9 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 4.8-6.2 HA ARG 66 - QD1 LEU 365 far 0 97 0 - 5.1-6.7 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.3-7.4 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 5.5-7.2 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 6.2-9.1 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 7.0-9.6 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.2-9.2 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 7.3-8.3 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 8.7-12.1 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 9.1-10.8 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 9.6-11.2 HA LYS 80 - QD1 LEU 365 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 2 out of 13 assignments used, quality = 0.99: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 1.4-4.1 2368/2.1=76, 2356/3.1=52, 203/937=45, 3.9/2374=42...(15) HA ARG 66 + QD2 LEU 65 OK 82 99 83 100 1.9-5.1 3.4/4295=59, 3.0/947=51, 5.4/168=37, 2546/2370=35...(18) HA ARG 66 - QD2 LEU 365 far 0 99 0 - 4.7-6.7 HA LEU 62 - QD2 LEU 365 far 0 95 0 - 5.1-7.5 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 5.3-8.0 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 5.3-8.2 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 6.0-9.2 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.9-9.7 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 9.1-11.5 HA2 GLY 110 - QD2 LEU 65 far 0 71 0 - 9.4-12.4 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.5-12.7 HA LYS 80 - QD2 LEU 365 far 0 100 0 - 9.8-13.3 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 7 assignments used, quality = 0.26: HB2 CYS 69 + QD2 LEU 65 OK 26 96 43 65 2.0-5.5 312/319=28, 2547/2404=26, 2563/2.1=20, 2546/6.3=19 HB3 PHE 50 - QD2 LEU 65 far 2 100 3 - 2.9-5.8 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 6.6-9.4 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.7-10.8 HG2 MET 83 - QD2 LEU 65 far 0 87 0 - 9.0-12.9 HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 9.2-11.1 HG2 MET 83 - QD2 LEU 365 far 0 87 0 - 9.6-13.5 Violated in 14 structures by 0.59 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 2 out of 10 assignments used, quality = 0.89: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.1-2.6 3.1=100 HB3 LEU 62 + QD2 LEU 65 OK 50 95 55 96 1.4-4.2 3.1/2374=38, ~2368=27, 3.0/2369=24, 4.6/2406=20...(17) HB3 LEU 62 - QD2 LEU 365 far 12 95 13 - 2.9-5.8 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 5.4-7.0 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 5.5-8.7 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 6.4-10.3 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.6-9.1 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 10 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD2 LEU 365 lone 7 97 40 18 2.6-5.9 4226/6.3=14, 956/7.5=4 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.5-5.8 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 4.8-7.0 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 5.8-8.1 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 9.7-11.4 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 9.9-12.5 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 2.9-7.0 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 3.2-4.7 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 4.0-7.6 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.1-6.3 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 5.6-9.1 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.0-8.8 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 7.4-9.8 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.98: QD2 LEU 62 + QD2 LEU 65 OK 97 100 98 99 1.4-3.8 2261/2.1=51, 4208/3216=43, 2366/3.1=37, 2375/2.1=37...(17) QD2 LEU 62 + QD2 LEU 365 OK 24 100 45 54 2.2-5.9 2261/2.1=25, 2375/2.1=12, ~2280=10, 948/947=9...(7) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.2-8.9 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 6.9-9.6 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + HG LEU 65 OK 95 98 98 100 2.2-4.0 2374/2.1=65, 2261/2.1=60, 2367/3.0=54, 2366/3.0=54...(13) QD2 LEU 62 + HG LEU 365 OK 32 98 53 62 3.4-6.3 4281/2.1=32, 2374/2.1=16, ~2280=14, 948/5.4=13 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 8.9-11.1 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 7.0-9.8 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 7.3-10.1 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.3-11.4 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 9.3-11.1 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 6 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-2.6 3.0=100 QB ARG 70 - HG LEU 65 far 0 65 0 - 5.6-9.1 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 8.1-10.1 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.2-10.8 QB ARG 70 - HG LEU 365 far 0 65 0 - 8.6-11.4 QB ARG 46 - HG LEU 65 far 0 65 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 68 + HA LEU 65 OK 86 97 90 98 2.0-4.0 2485=95, 2511/2386=27, 2513/6.3=17, 2497/6.8=16...(10) Violated in 5 structures by 0.02 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HA PHE 47 + QD2 LEU 65 far 0 100 0 - 5.2-6.9 Violated in 20 structures by 1.76 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 8 assignments used, quality = 0.98: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.6-3.3 2368/2.1=97, 203/935=79, 2356/3.0=78, ~2399=52...(13) HA ARG 66 + HG LEU 65 OK 72 99 73 100 3.3-5.8 ~946=56, ~4295=56, ~947=54, ~943=49...(14) HA ARG 66 - HG LEU 365 far 0 99 0 - 7.0-9.6 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 7.0-8.3 HA LEU 62 - HG LEU 365 far 0 95 0 - 7.2-8.5 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.4-8.8 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 7.4-9.5 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 1 out of 9 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.6-2.5 315=97, 2.2/302=84, 318/3.1=80, 2383/1.8=73...(16) H GLU 67 - HB3 LEU 65 poor 19 93 20 - 4.3-6.5 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 5.0-8.1 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 5.2-8.4 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 8.2-11.4 QE PHE 47 - HB3 LEU 365 far 0 100 0 - 8.9-11.1 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.1-11.3 H GLU 67 - HB3 LEU 365 far 0 93 0 - 9.8-11.9 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.4-3.6 4.0=96, 930/1.8=82, 935/3.0=62, 2400/3.1=56...(20) H LEU 65 - HB3 LEU 365 far 0 95 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.96: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.9-4.2 315/1.8=93, 318/3.1=81, ~302=68, ~2404=56...(14) H GLU 67 - HB2 LEU 65 poor 20 99 20 - 5.0-6.6 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 5.7-9.5 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 5.9-10.0 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-2.9 4.0=95, 933/1.8=75, 935/3.0=62, 2400/3.1=56...(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 2 assignments used, quality = 0.00: QD PHE 92 + HA LEU 365 far 0 81 0 - 8.4-9.1 QD PHE 92 + HA LEU 65 far 0 81 0 - 8.6-9.4 Violated in 20 structures by 2.81 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.8-2.7 102=74, 2404/168=69, 302/3.0=66, 306/2485=46...(9) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.9-3.1 2.2/2386=75, 315/3.0=75, 318/4.0=63, 2383/3.0=50...(8) H GLU 67 + HA LEU 65 OK 70 83 85 99 3.3-5.4 210/3.6=63, 954/3.0=40, 214/5.3=38, 952/5.4=37...(14) HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 5.7-8.8 H TRP 72 - HA LEU 65 far 0 78 0 - 8.7-10.7 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 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.3-3.6 3.6=100 H ARG 66 - HA LEU 365 far 0 73 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 2 out of 5 assignments used, quality = 0.90: H GLN 64 + HB2 LEU 65 OK 82 99 83 100 4.6-5.8 201/930=93, 208/4.2=66, 909/6.6=50, 910/6.6=47...(13) H LEU 62 + HB2 LEU 65 OK 45 90 50 100 4.3-6.7 3.0/2356=89, 2399/3.1=79, 4.4/2366=63, ~2368=54...(11) H LEU 93 - HB2 LEU 65 far 0 100 0 - 7.3-8.1 H LEU 62 - HB2 LEU 365 far 0 90 0 - 9.6-10.7 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.8-12.3 Violated in 1 structures by 0.00 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 0 out of 4 assignments used, quality = 0.00: H LEU 62 + HB3 LEU 65 far 0 90 0 - 5.7-7.3 H GLN 64 + HB3 LEU 65 far 0 99 0 - 6.0-6.7 H LEU 93 + HB3 LEU 65 far 0 100 0 - 7.0-8.6 H LEU 62 + HB3 LEU 365 far 0 90 0 - 9.4-11.1 Violated in 15 structures by 0.22 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 4.0-4.8 318/2.1=98, 315/3.0=88, ~2404=75, 319/2.1=65...(12) H GLU 67 + HG LEU 65 OK 47 83 58 99 4.2-6.3 210/5.0=56, 954/3.0=53, 2405/2.1=36, 952/6.6=35...(12) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.7-9.9 QE PHE 47 - HG LEU 365 far 0 100 0 - 8.2-10.0 H GLU 67 - HG LEU 365 far 0 83 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 2 out of 5 assignments used, quality = 0.99: H GLN 64 + HG LEU 65 OK 89 99 90 100 3.8-5.5 201/935=92, 208/5.0=56, 2389/3.0=44, 80/283=40...(13) H LEU 62 + HG LEU 65 OK 88 90 98 100 4.0-5.5 2399/2.1=88, ~2368=65, ~2356=51, 4.4/2375=50...(12) H LEU 93 - HG LEU 65 far 0 100 0 - 6.7-9.2 H LEU 62 - HG LEU 365 far 0 90 0 - 8.5-9.7 H LEU 93 - HG LEU 365 far 0 100 0 - 9.5-10.6 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 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.9-3.3 935=89, 2400/2.1=77, 2408/2.1=74, 930/3.0=66...(18) H LEU 65 - HG LEU 365 far 0 89 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.72: HA PHE 92 + QD1 LEU 65 OK 72 100 73 99 2.7-5.3 3230=95, 3.0/1170=47, 3.0/3233=25, ~1171=22...(12) HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.7-6.7 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 6.0-6.7 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 6.3-8.5 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 6.5-7.4 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 7.8-9.3 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 9.1-10.8 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.2-11.5 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.3-10.7 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.4-11.5 Violated in 9 structures by 0.47 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 + QD1 LEU 65 far 0 92 0 - 3.9-5.6 QD PHE 92 + QD1 LEU 365 far 0 92 0 - 3.9-5.1 H LEU 96 + QD1 LEU 65 far 0 100 0 - 7.4-10.0 HE22 GLN 59 + QD1 LEU 365 far 0 85 0 - 8.2-10.5 HE22 GLN 59 + QD1 LEU 65 far 0 85 0 - 8.2-9.9 Violated in 19 structures by 0.26 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.47 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 50 + QD1 LEU 65 OK 95 100 95 100 2.2-4.6 284=100, 283/2.1=85, 2403/2.1=67, 2.5/2010=47...(12) QE PHE 92 - QD1 LEU 365 far 0 76 0 - 4.9-6.2 QE PHE 92 - QD1 LEU 65 far 0 76 0 - 5.2-7.0 QD PHE 50 - QD1 LEU 365 far 0 100 0 - 6.8-7.9 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 8.0-10.2 Violated in 4 structures by 0.02 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.1-3.8 318=98, 315/3.1=59, 319/2.1=50, ~2404=48...(16) H GLU 67 - QD1 LEU 65 far 12 83 15 - 3.7-6.4 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 5.6-8.0 QE PHE 47 - QD1 LEU 365 far 0 100 0 - 6.2-7.8 H GLU 67 - QD1 LEU 365 far 0 83 0 - 7.3-8.4 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 7.8-10.2 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD1 LEU 65 OK 96 98 98 100 4.6-5.3 2404/2.1=99, 2.2/2397=96, 302/3.1=81, 102/4.0=72...(12) QD PHE 47 - QD1 LEU 365 far 0 98 0 - 7.8-9.2 Violated in 3 structures by 0.01 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.84 A increased from 4.30 A): 1 out of 6 assignments used, quality = 0.77: H LEU 62 + QD1 LEU 65 OK 77 90 85 100 3.6-5.5 887=84, 3.0/2368=82, 179/906=56, 886/4282=50...(19) H GLN 64 - QD1 LEU 65 far 12 99 13 - 4.6-5.7 H LEU 93 - QD1 LEU 65 far 0 100 0 - 5.3-7.7 H LEU 62 - QD1 LEU 365 far 0 90 0 - 5.7-7.3 H LEU 93 - QD1 LEU 365 far 0 100 0 - 7.5-8.7 H GLN 64 - QD1 LEU 365 far 0 99 0 - 7.9-9.0 Violated in 4 structures by 0.07 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 2.8-3.8 936=88, 935/2.1=71, 2408/2.1=68, 930/3.1=58...(22) H LEU 65 - QD1 LEU 365 far 0 89 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.92 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.82: H PHE 92 + QD1 LEU 65 OK 82 99 83 100 3.3-5.4 1170=98, 3.0/2394=91, 1171/2.1=85, 4.0/3218=56...(13) H PHE 92 - QD1 LEU 365 far 0 99 0 - 5.5-6.7 Violated in 4 structures by 0.08 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 + QD2 LEU 65 far 16 92 18 - 3.8-6.3 QD PHE 92 + QD2 LEU 365 far 9 92 10 - 3.9-6.6 H LEU 96 + QD2 LEU 65 far 0 100 0 - 7.3-10.5 HE22 GLN 59 + QD2 LEU 365 far 0 85 0 - 7.9-11.1 HE22 GLN 59 + QD2 LEU 65 far 0 85 0 - 8.3-11.1 Violated in 14 structures by 0.52 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 4.80 A increased from 3.84 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-4.8 283/2.1=91, 284/2.1=83, 2.5/2014=58, ~270=52...(11) QE PHE 92 - QD2 LEU 365 far 2 76 3 - 4.9-7.7 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.2-7.9 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 7.0-8.8 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.29: QD PHE 47 + QD2 LEU 65 OK 29 98 30 99 2.8-5.2 302/3.1=44, 2.2/319=42, ~318=38, 102/4.0=38...(13) QD PHE 47 - QD2 LEU 365 far 0 98 0 - 7.7-9.2 Violated in 16 structures by 0.82 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.99 A increased from 3.75 A): 2 out of 8 assignments used, quality = 0.95: QE PHE 47 + QD2 LEU 65 OK 90 100 90 100 1.8-4.2 2.2/2404=77, 318/2.1=74, 319=66, 315/3.1=58...(16) H GLU 67 + QD2 LEU 65 OK 53 83 68 96 2.7-6.3 4.5/4295=42, 210/947=36, 954/3.1=29, 3.8/4296=24...(13) HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 5.0-7.5 QE PHE 47 - QD2 LEU 365 far 0 100 0 - 6.2-7.6 H GLU 67 - QD2 LEU 365 far 0 83 0 - 7.1-8.9 H TRP 72 - QD2 LEU 65 far 0 78 0 - 7.6-10.7 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 7.7-10.6 H TRP 72 - QD2 LEU 365 far 0 78 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 1 out of 6 assignments used, quality = 0.64: H ALA 63 + QD2 LEU 65 OK 64 95 68 100 2.2-5.9 906/2.1=84, 202/937=71, 5.1/2374=54, 3.6/2369=45...(12) H ALA 63 - QD2 LEU 365 far 2 95 3 - 5.1-8.8 H HIS 51 - QD2 LEU 65 far 0 90 0 - 5.7-8.8 H GLU 90 - QD2 LEU 65 far 0 99 0 - 6.6-8.8 H GLU 90 - QD2 LEU 365 far 0 99 0 - 7.1-9.6 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.5-13.0 Violated in 5 structures by 0.10 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.50 A increased from 5.13 A): 2 out of 7 assignments used, quality = 0.85: H LEU 62 + QD2 LEU 65 OK 64 98 65 100 3.1-6.3 2399/2.1=89, ~2368=68, 179/2406=67, 4.4/2374=62...(14) H GLN 64 + QD2 LEU 65 OK 60 100 60 100 2.8-6.3 181/2408=88, 180/2406=64, 208/947=61, 6.3/168=52...(18) H LEU 93 - QD2 LEU 65 far 17 100 18 - 5.2-8.1 H LEU 62 - QD2 LEU 365 far 0 98 0 - 5.7-8.5 H LEU 93 - QD2 LEU 365 far 0 100 0 - 7.4-10.0 H GLN 64 - QD2 LEU 365 far 0 100 0 - 7.8-10.0 H LEU 45 - QD2 LEU 65 far 0 87 0 - 9.4-11.4 Violated in 5 structures by 0.02 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.3-4.1 937=81, 2400/2.1=75, 935/2.1=74, 3.0/168=69...(21) H LEU 65 - QD2 LEU 365 far 0 89 0 - 7.0-8.5 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.1-12.3 Violated in 2 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.72: H PHE 92 + QD2 LEU 65 OK 72 99 73 100 3.1-6.0 1170/2.1=99, 1171=99, ~2394=73, ~3230=73...(14) H PHE 92 - QD2 LEU 365 far 17 99 18 - 5.3-7.7 Violated in 9 structures by 0.15 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 5.6-8.9 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 5.8-8.2 QB ARG 66 - QG ARG 366 far 0 100 0 - 6.5-9.1 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 7.2-11.0 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.95: QG2 VAL 88 + QG ARG 366 OK 95 100 95 100 2.7-4.2 3144=98, 3145/2.1=86, 2429/3.3=70, 2.1/2412=57...(18) QG2 VAL 88 - QG ARG 66 far 0 100 0 - 4.4-6.2 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 9.8-12.0 Violated in 2 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.89 A increased from 4.60 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 366 OK 100 100 100 100 1.6-4.9 4199/2.1=97, 2.1/3144=91, 2430/3.3=75, ~3145=70...(20) QD2 LEU 86 - QG ARG 366 far 14 92 15 - 4.6-6.8 QG1 VAL 88 - QG ARG 66 far 0 100 0 - 5.8-8.1 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 7.8-9.7 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 4 out of 9 assignments used, quality = 0.99: QD2 LEU 89 + QG ARG 366 OK 85 93 98 93 1.8-4.6 3185/2.5=67, 6.5/3144=43, 6.5/2412=38, 2427/2.1=22...(6) QD1 LEU 65 + QG ARG 66 OK 70 100 70 100 2.7-5.8 2.1/4295=90, 946/942=73, 4283=66, 936/6.9=40...(17) QD1 LEU 87 + QG ARG 366 OK 68 96 75 95 3.1-5.9 ~4226=55, 6.6/3144=42, 6.6/2412=38, 2427/2.1=32...(9) QD1 LEU 84 + QG ARG 366 OK 26 96 43 63 3.8-7.0 ~4248=52, 957/4.4=16, 2427/2.1=5, 6.2/2418=2 QD1 LEU 87 - QG ARG 66 far 7 96 8 - 4.4-8.6 QD1 LEU 65 - QG ARG 366 lone 1 100 25 3 4.6-6.9 3233/3235=2 QD1 LEU 84 - QG ARG 66 far 0 96 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 4.8-7.4 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 7.6-12.6 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 8.2-10.6 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 5.3-7.9 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.7-8.4 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 7.4-12.6 HA CYS 69 - QG ARG 366 far 0 73 0 - 7.5-10.7 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.8-3.5 3.4=100 HD3 PRO 112 - QG ARG 366 far 7 100 8 - 3.9-6.4 HA LEU 62 - QG ARG 66 far 0 78 0 - 4.7-7.7 HA GLU 113 - QG ARG 366 far 0 100 0 - 6.1-8.7 HA ARG 66 - QG ARG 366 far 0 100 0 - 6.4-9.1 HA LYS 80 - QG ARG 366 far 0 95 0 - 7.3-10.2 HA LEU 62 - QG ARG 366 far 0 78 0 - 7.5-9.8 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 63 + QG ARG 66 OK 90 100 98 93 2.1-5.0 2319/942=70, 2422/2.5=41, 2421/2.5=37, 9.0/4295=16...(6) HA GLN 64 + QG ARG 66 OK 68 76 93 97 2.9-5.3 214/4.5=62, 6.5/4295=37, 6.8/942=36, 2422/2.5=34...(10) HA GLU 85 - QG ARG 366 lone 9 73 95 13 1.8-5.2 8.7/2413=5, 2421/2.5=4, 6.2/2413=4 HA ALA 63 - QG ARG 366 far 0 100 0 - 9.2-11.9 HA GLU 114 - QG ARG 366 far 0 97 0 - 9.5-11.9 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 7 assignments used, quality = 0.97: QB ARG 66 + HD3 ARG 66 OK 97 100 98 100 2.1-3.4 3.2=100 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 4.3-10.7 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 5.6-11.2 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 5.7-9.6 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 7.7-12.7 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 8.6-10.7 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 9.2-14.3 Violated in 1 structures by 0.01 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 14 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 7 68 10 - 3.5-7.6 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 7.6-11.2 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 7.6-12.6 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 7.9-12.7 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 8.1-11.0 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.2-9.9 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 8.5-14.0 QG ARG 48 - HD3 ARG 66 far 0 71 0 - 9.0-14.5 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 9.3-13.9 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.19 A increased from 4.88 A): 2 out of 7 assignments used, quality = 0.85: HA ALA 63 + HD3 ARG 66 OK 69 100 80 86 3.0-5.5 2319/2439=52, 2422/1.8=48, 2418/2.5=40, 205/8.9=7 HA GLN 64 + HD3 ARG 66 OK 52 87 65 92 3.0-6.7 214/2434=54, 2422/1.8=40, 6.8/2439=35, 2418/2.5=31...(7) HA GLU 85 - HD3 ARG 366 lone 8 60 90 15 2.6-7.6 3045/2440=11, 2418/2.5=4 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 7.1-9.2 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 8.2-13.8 HA GLU 114 - HD3 ARG 366 far 0 92 0 - 9.1-13.8 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 9.3-11.4 Violated in 1 structures by 0.05 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 2 out of 8 assignments used, quality = 0.93: HA ALA 63 + HD2 ARG 66 OK 80 100 95 84 1.8-5.1 2319/940=53, 2421/1.8=38, 2418/2.5=36, 9.0/2360=9 HA GLN 64 + HD2 ARG 66 OK 65 87 85 89 2.4-6.8 214/949=52, 6.8/2441=29, 2421/1.8=28, 2418/2.5=27...(7) HA GLU 85 - HD2 ARG 366 poor 18 60 30 - 3.9-7.5 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 7.1-9.2 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 8.9-13.6 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 9.3-11.4 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 9.7-14.1 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 9.8-15.9 Violated in 1 structures by 0.01 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 4.8-9.0 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 5.5-10.7 HG2 GLN 91 - HD2 ARG 366 far 0 83 0 - 5.9-9.3 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 8.6-10.7 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 9.1-12.9 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 13 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 3 66 5 - 3.5-7.6 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 7.4-12.6 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 7.9-10.4 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 7.9-12.7 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.2-10.2 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.2-9.9 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 8.9-13.4 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 8.9-14.5 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.0-12.5 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 4 assignments used, quality = 0.97: QG2 VAL 88 + QB ARG 366 OK 97 100 98 100 1.6-3.8 3145=87, 2429/2.5=70, 2.1/4199=68, 3144/2.1=64...(19) QG2 VAL 88 - QB ARG 66 lone 0 100 28 0 3.5-5.1 Violated in 1 structures by 0.03 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 366 OK 100 100 100 100 1.7-3.6 4199=92, 2.1/3145=74, 2430/2.5=59, 2412/2.1=46...(22) QD2 LEU 86 - QB ARG 366 far 0 92 0 - 4.7-5.9 QG1 VAL 88 - QB ARG 66 far 0 100 0 - 5.2-6.9 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.1-8.5 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 9.7-11.8 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 10 assignments used, quality = 0.99: QD1 LEU 65 + QB ARG 66 OK 85 100 85 100 2.0-4.8 946/941=61, 4282/4199=60, ~4295=56, 4283/2.1=53...(16) QD1 LEU 87 + QB ARG 366 OK 80 96 90 93 2.3-4.3 ~4226=47, 5.0/2448=37, 6.6/2425=28, 6.6/2426=28...(9) QD2 LEU 89 + QB ARG 366 OK 55 93 68 87 3.2-5.9 3185/3.2=45, 6.5/2425=29, 6.5/2426=29, 6.3/3139=23...(7) QD1 LEU 87 - QB ARG 66 far 17 96 18 - 3.4-7.4 QD1 LEU 84 - QB ARG 366 poor 13 96 25 53 3.8-6.2 ~4248=44, 957/952=12, 2413/2.1=6 QD1 LEU 65 - QB ARG 366 lone 0 100 35 1 3.8-5.7 QD1 LEU 84 - QB ARG 66 far 0 96 0 - 8.1-10.1 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.4 3.2=100 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 5.2-7.1 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 5.6-11.2 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 7.9-9.3 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.9-10.5 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 7 assignments used, quality = 0.82: QG2 VAL 88 + HA ARG 366 OK 82 100 83 100 1.9-4.3 4234=99, 3145/2.5=59, 2.1/2430=50, 944/2.9=42...(18) QG2 VAL 88 - HA ARG 66 far 0 100 0 - 3.6-4.7 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.7-7.6 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 8.1-9.0 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 9.4-10.4 Violated in 5 structures by 0.14 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.37: QG1 VAL 88 + HA ARG 366 OK 37 100 38 100 3.3-5.6 2.1/2429=86, 4199/2.5=76, 2767/2.9=53, ~3145=45...(22) QG1 VAL 88 - HA ARG 66 far 0 100 0 - 5.6-6.8 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 5.8-7.7 QG1 VAL 88 - HA GLU 113 far 0 58 0 - 6.1-6.9 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 6.3-7.7 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 7.6-8.0 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.9-8.5 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 9.9-11.5 Violated in 14 structures by 0.71 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.74 A increased from 3.99 A): 3 out of 13 assignments used, quality = 0.98: QD1 LEU 65 + HA ARG 66 OK 85 100 85 100 2.2-4.9 946/3.0=70, 4283/3.4=47, ~4295=46, ~947=45...(17) QD1 LEU 87 + HA ARG 366 OK 83 96 88 99 3.8-5.1 2.1/4226=86, 4273=40, 6.6/2429=35, 6.6/2430=33...(10) QD1 LEU 87 + HA ARG 66 OK 23 96 45 53 3.2-6.7 2560/2541=27, 2563/2546=16, 3109/4226=14, 4273=10 QD1 LEU 84 - HA ARG 366 far 14 96 15 - 4.6-6.4 QD2 LEU 89 - HA GLU 113 far 9 49 18 - 4.7-5.6 QD1 LEU 65 - HA ARG 366 far 0 100 0 - 5.1-6.7 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 5.4-8.3 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 7.3-8.3 QD1 LEU 84 - HA ARG 66 far 0 96 0 - 8.3-10.0 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 9.1-10.8 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 1 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.7-3.5 4.5=100 HH2 TRP 72 - QG ARG 366 far 2 97 3 - 5.0-7.5 QE PHE 47 - QG ARG 66 far 0 87 0 - 5.6-7.1 QE PHE 47 - QG ARG 366 far 0 87 0 - 6.3-8.2 HZ2 TRP 72 - QG ARG 366 far 0 78 0 - 6.5-8.9 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 6.8-8.9 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 8.6-10.3 H GLU 67 - QG ARG 366 far 0 100 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 6.2-11.7 Violated in 20 structures by 3.61 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 1.8-5.2 949/1.8=93, 953/2.5=93, 952/3.2=91, 209/2439=76...(15) QE PHE 47 - HD3 ARG 66 far 3 63 5 - 5.1-9.3 HH2 TRP 72 - HD3 ARG 66 far 2 100 3 - 5.2-11.3 HH2 TRP 72 - HD3 ARG 366 far 0 100 0 - 5.9-9.4 QE PHE 47 - HD3 ARG 366 far 0 63 0 - 7.0-9.7 H GLU 67 - HD3 ARG 366 far 0 98 0 - 8.9-14.6 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 - 5.9-12.2 Violated in 20 structures by 2.86 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 9 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.6-4.8 953/2.5=95, 952/3.2=92, 949=89, 2434/1.8=81...(17) QE PHE 47 - HD2 ARG 66 far 4 76 5 - 4.9-8.0 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 5.8-10.4 HH2 TRP 72 - HD2 ARG 366 far 0 99 0 - 6.0-9.4 QE PHE 47 - HD2 ARG 366 far 0 76 0 - 6.8-10.1 HZ2 TRP 72 - HD2 ARG 366 far 0 65 0 - 7.1-11.2 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 7.8-12.1 H GLU 67 - HD2 ARG 366 far 0 100 0 - 8.8-13.7 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 9.4-14.2 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 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 1.8-3.7 3.8=100 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 4.7-5.9 QE PHE 47 - QB ARG 66 far 0 76 0 - 5.1-6.4 QE PHE 47 - QB ARG 366 far 0 76 0 - 5.7-7.4 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 5.8-7.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 6.1-7.6 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 7.7-9.1 H GLU 67 - QB ARG 366 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 1 out of 9 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.3-3.6 3.6=100 QE PHE 47 - HA ARG 66 poor 17 76 23 - 3.9-5.6 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 4.9-6.3 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 5.5-7.5 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 6.6-8.1 QE PHE 47 - HA ARG 366 far 0 76 0 - 7.0-9.0 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 7.3-9.5 H GLU 67 - HA GLU 413 far 0 57 0 - 8.3-9.3 H GLU 67 - HA ARG 366 far 0 100 0 - 9.6-10.7 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 4 assignments used, quality = 0.97: H ARG 66 + HD3 ARG 66 OK 97 100 98 100 2.2-4.5 940/1.8=92, 941/3.2=91, 942/2.5=90, 3.0/1292=56...(14) H ARG 66 - HD3 ARG 366 far 0 100 0 - 6.7-12.5 H GLU 81 - HD3 ARG 366 far 0 65 0 - 8.1-11.9 H GLU 81 - HD2 ARG 78 far 0 39 0 - 8.5-10.6 Violated in 1 structures by 0.04 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 5.21 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.47: H VAL 88 + HD3 ARG 366 OK 47 57 98 85 1.9-5.1 2448/3.2=71, ~3139=42, 4.0/2808=8 H VAL 88 - HD3 ARG 66 far 0 57 0 - 6.5-12.0 Violated in 1 structures by 0.01 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.7-3.9 941/3.2=92, 942/2.5=91, 940=85, 2439/1.8=84...(15) H ARG 66 - HD2 ARG 366 far 0 97 0 - 7.0-12.2 H GLU 81 - HD2 ARG 78 far 0 46 0 - 8.5-10.6 H GLU 81 - HD2 ARG 366 far 0 78 0 - 9.5-12.9 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 3 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.4-3.7 4.3=100 H ARG 66 - QG ARG 366 far 0 97 0 - 7.3-10.7 H GLU 81 - QG ARG 366 far 0 78 0 - 8.0-10.8 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 2.6-2.9 3.0=100 H ARG 66 - HA ARG 366 far 0 97 0 - 7.0-9.4 H ARG 66 - HA GLU 413 far 0 53 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.86 A increased from 4.09 A): 3 out of 6 assignments used, quality = 0.86: H LEU 68 + HA ARG 66 OK 66 99 68 99 3.7-5.5 963/3.6=78, 6.5=43, 6.6/2546=31, 959/4158=29...(13) H ALA 116 + HA GLU 113 OK 48 48 100 99 4.2-4.7 544/2.9=63, 975=46, 3805/5.3=45, ~1271=37...(10) H LEU 89 + HA ARG 366 OK 23 95 25 97 4.2-6.5 4.1/2429=73, 4.1/2430=64, 473/4.7=40, 7.6/4226=25...(8) H LEU 89 - HA ARG 66 far 0 95 0 - 7.8-9.2 H LEU 89 - HA GLU 113 far 0 50 0 - 8.2-9.1 H LEU 68 - HA GLU 413 far 0 55 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.9 3.3=100 H ARG 66 - QB ARG 366 far 0 97 0 - 6.2-8.7 H GLU 81 - QB ARG 366 far 0 78 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.57: H VAL 88 + QB ARG 366 OK 57 57 100 99 1.6-3.5 4.0/2425=71, 4.0/2426=70, 3.0/3139=60, 2440/3.2=59...(6) H VAL 88 - QB ARG 66 far 0 57 0 - 6.4-8.3 Violated in 0 structures by 0.00 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 HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 7.1-12.4 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 3.4-6.2 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.5-7.0 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 5.1-9.7 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.9-4.4 2457/1.8=82, 282/270=57, ~2458=54, 970/2476=52...(14) QD2 LEU 87 - HG3 GLU 367 far 0 71 0 - 6.0-8.7 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.8-9.3 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.39 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.81: HG2 GLN 71 + HG3 GLU 67 OK 81 99 83 99 3.9-5.5 3.5/270=84, 3.5/2467=70, 2507/2451=50, 2488/6.8=39 HG2 GLN 64 - HG3 GLU 67 far 2 93 3 - 5.4-8.4 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.8-10.7 Violated in 2 structures by 0.01 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 5.24 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.94: HA GLN 64 + HG3 GLU 67 OK 94 100 95 99 3.1-5.5 2454/1.8=95, 214/2468=73, 2466/2.5=37, 2418/2459=10 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.9-9.1 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 9.0-11.5 HD2 PRO 112 - HG3 GLU 367 far 0 93 0 - 9.3-11.0 Violated in 1 structures by 0.01 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.93: HA GLN 64 + HG2 GLU 67 OK 93 100 100 93 2.3-4.1 214/950=58, 2453/1.8=55, 3.6/2478=40, 2466/2.5=34...(6) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.8-8.3 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 8.0-10.3 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 71 + HG2 GLU 67 far 0 99 0 - 4.8-6.8 HG2 GLN 64 + HG2 GLU 67 far 0 93 0 - 5.4-6.8 HA ARG 44 + HG2 GLU 67 far 0 81 0 - 8.9-11.1 Violated in 20 structures by 1.11 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.26: QG ARG 66 + HG2 GLU 67 OK 26 89 30 99 2.6-6.1 2462/2.5=80, 953/950=61, 2459/1.8=57, 7.4=24...(12) QB ALA 63 - HG2 GLU 67 far 0 71 0 - 5.2-6.9 Violated in 14 structures by 0.68 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.8-4.9 2451/1.8=78, 2.1/2458=68, 2534/2477=54, 282/2473=45...(12) QD2 LEU 87 - HG2 GLU 367 far 0 71 0 - 5.6-8.3 HG LEU 65 - HG2 GLU 67 far 0 100 0 - 5.8-8.1 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.7-4.5 2.1/2457=86, ~2451=65, 4.5/2477=61, 2464/2.5=42...(11) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.49: QG ARG 66 + HG3 GLU 67 OK 49 89 55 100 4.1-6.3 2456/1.8=96, 2462/2.5=95, 953/2468=74, 6.4/191=50...(10) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.0-7.8 Violated in 11 structures by 0.23 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 58 76 88 88 2.2-2.7 3.0=64, 1765/2465=19, ~2227=15, ~135=15...(10) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 2.8-4.6 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 4.4-9.1 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.7-7.6 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 7.2-9.5 HG2 GLU 114 - HB2 GLU 360 far 0 87 0 - 8.7-11.5 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 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 - 3.4-6.2 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.6-6.5 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 5.0-9.2 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 5.4-8.8 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.0-7.8 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 6.1-9.7 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 7.2-9.4 HG3 GLU 114 - HB2 GLU 360 far 0 91 0 - 7.7-10.1 HB2 LEU 89 - HB3 GLN 364 far 0 65 0 - 8.6-12.8 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 9.3-10.1 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 4.09 A increased from 3.63 A): 1 out of 8 assignments used, quality = 0.79: QG ARG 66 + QB GLU 67 OK 79 89 90 99 2.5-4.8 953/951=61, 2456/2.5=55, 5.5=40, 2459/2.5=39...(15) QB ALA 63 - QB GLU 67 far 0 71 0 - 4.3-6.5 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.4-5.5 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.5-5.1 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.0-7.3 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 9.3-12.1 Violated in 5 structures by 0.07 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.57 A increased from 4.06 A): 2 out of 12 assignments used, quality = 0.68: QD2 LEU 68 + HB3 GLN 64 OK 47 66 90 79 3.8-4.6 2.1/2464=41, ~2497=41, ~2499=40 QD2 LEU 68 + QB GLU 67 OK 40 99 40 100 3.5-5.6 2457/2.5=62, 2451/2.5=60, 970/4.0=57, 809/5.5=49...(13) QD2 LEU 87 - QB GLU 367 far 0 71 0 - 4.9-6.5 HG LEU 65 - HB3 GLN 64 far 0 68 0 - 5.3-7.0 HG LEU 65 - QB GLU 67 far 0 100 0 - 5.7-8.2 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 5.8-7.3 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.2-8.6 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 7.4-9.7 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 8.7-10.6 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.8-11.4 Violated in 2 structures by 0.01 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 68 + HB3 GLN 64 OK 65 67 100 97 1.8-3.0 2497/3.0=55, 2499/3.0=54, 2513/3.8=39, 2.1/2463=36...(7) QD1 LEU 68 + QB GLU 67 OK 62 100 63 99 2.8-5.4 971/4.0=57, 2458/2.5=45, ~2457=38, 195/5.5=37...(14) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.3-2.8 1767/1.8=79, 2229/3.0=58, 2231/138=58, 1776/2250=39...(16) HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 7.0-9.9 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.2-10.3 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 7.2-8.4 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.4-9.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.7-10.9 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.6-9.5 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.2-11.4 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 13 assignments used, quality = 0.81: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-2.5 3.0=100 HA GLN 64 + QB GLU 67 OK 41 100 55 75 2.1-4.4 214/951=40, 2454/2.5=35, 2453/2.5=22, 1340=15 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 3.8-5.4 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.8-7.3 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.2-6.9 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 5.9-8.6 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 6.2-8.2 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.5-6.6 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.5-8.7 HD2 PRO 112 - HB2 GLU 360 far 0 94 0 - 8.7-10.3 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.9-11.0 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.9-9.9 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 5.00 A increased from 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 3.4-4.9 268=100, 1.7/270=97, ~2473=61, 3.5/2452=56...(6) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.7-4.4 951/2.5=94, 950/1.8=88, 3.0/191=72, 5.2=61...(15) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.3-8.5 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.2-11.5 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 9.4-12.2 Violated in 1 structures by 0.00 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.6-4.1 270=100, 1.7/2467=59, 2473/1.8=56, 3.5/2452=40...(6) H GLU 85 - HG3 GLU 367 far 0 96 0 - 5.6-10.1 H GLN 82 - HG3 GLU 367 far 0 97 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 71 + HG2 GLU 67 far 0 100 0 - 4.6-6.0 Violated in 20 structures by 1.02 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 1.9-3.9 950=99, 951/2.5=86, 2468/1.8=66, 214/2454=44...(14) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.5-8.5 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 5.07 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.95: HE21 GLN 71 + HG2 GLU 67 OK 95 100 95 100 3.7-5.3 270/1.8=97, ~2467=63, ~268=63, 282/2457=48 H GLU 85 - HG2 GLU 367 far 0 99 0 - 6.0-10.3 H GLN 82 - HG2 GLU 367 far 0 90 0 - 9.2-13.0 Violated in 2 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.8-7.7 HH2 TRP 72 - HA GLU 367 far 0 100 0 - 7.7-9.5 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 7.8-9.3 H GLU 67 - HA GLU 60 far 0 88 0 - 8.8-10.0 QE PHE 47 - HA GLU 367 far 0 65 0 - 10.0-11.7 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 2 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.7-4.1 5.5=85, 3.6/191=82, 2477/1.8=80, 963/2468=74...(12) H LEU 89 - HG3 GLU 367 far 0 95 0 - 8.7-10.1 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 2 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.8-3.9 217/950=74, 5.5=67, 2476/1.8=63, 2534/2457=49...(11) H LEU 89 - HG2 GLU 367 far 0 71 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.27: H LEU 65 + HG2 GLU 67 OK 27 90 33 92 4.2-6.2 3.6/2454=81, 6.9/2456=40, 7.7/950=34 Violated in 14 structures by 0.19 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 10 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.9 951=100, 950/2.5=42, 2468/2.5=34, 217/4.0=32...(18) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-5.4 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 5.9-8.0 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.2-8.0 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 8.2-9.8 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 8.6-9.8 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 9.1-11.0 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 9.3-11.2 HZ2 TRP 72 - HB3 GLN 64 far 0 51 0 - 9.8-13.2 QE PHE 47 - QB GLU 367 far 0 92 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.89 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.78: H GLN 71 + HA GLU 67 OK 78 89 90 98 3.5-5.4 220=76, 222/196=50, 5.0/2596=40, 273/2591=39...(7) H TYR 52 - HA GLU 60 far 0 49 0 - 7.5-8.4 H ARG 74 - HA GLU 367 far 0 71 0 - 8.7-12.6 H ARG 74 - HA GLU 67 far 0 71 0 - 9.5-11.9 Violated in 4 structures by 0.05 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 0 78 0 - 4.6-6.5 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.2-10.0 H ARG 74 + QB GLU 367 far 0 83 0 - 9.5-13.2 Violated in 20 structures by 1.41 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.05 A increased from 3.41 A): 1 out of 4 assignments used, quality = 0.63: HB2 PHE 47 + QD2 LEU 68 OK 63 68 93 100 2.0-4.1 3.0/2487=56, 2484/2.1=55, 2.4/2530=46, 1.8/2508=44...(14) QD ARG 46 - QD2 LEU 68 far 10 99 10 - 3.1-6.1 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.6-10.8 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 6.8-8.3 Violated in 2 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 4.19 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.90: HB2 PHE 47 + QD1 LEU 68 OK 90 97 93 100 2.2-4.5 2.4/2511=74, 3.0/2486=68, 2483/2.1=60, ~2508=37...(11) HB2 PHE 50 - QD1 LEU 68 far 2 100 3 - 4.2-5.8 QD ARG 46 - QD1 LEU 68 far 0 98 0 - 5.0-6.8 Violated in 4 structures by 0.02 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.86: HA LEU 65 + QD1 LEU 68 OK 86 97 90 98 2.0-4.0 2378=94, 102/306=30, 6.3/2513=17, 6.8/2497=16...(9) HA LEU 89 - QD1 LEU 368 far 0 99 0 - 8.5-10.2 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.6-10.5 Violated in 5 structures by 0.02 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.9-3.7 1975=86, 2487/2.1=53, 3.0/2484=50, 3.7/2511=46...(9) 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 = 0.97: HA PHE 47 + QD2 LEU 68 OK 97 100 98 100 2.0-4.3 1975/2.1=80, 3.0/2483=65, 3.0/2533=49, 3.0/2508=44...(9) 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 = 0.81: HG2 GLN 71 + HA LEU 68 OK 81 99 100 82 2.1-4.3 271/2516=52, 2507/809=50, 2452/6.8=23 HA ARG 44 - HA LEU 68 far 0 85 0 - 6.6-7.6 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.3-9.3 QB PRO 40 - HA LEU 68 far 0 78 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.9-9.3 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.1-10.3 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.9-8.9 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 6.9-10.6 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.5-9.1 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 5.50 A increased from 4.99 A): 1 out of 5 assignments used, quality = 0.84: HB3 PHE 47 + QD1 LEU 68 OK 84 89 95 100 3.6-5.7 1.8/2484=99, 2.4/2511=98, 3.0/2486=94, ~2483=81...(11) HB2 CYS 49 - QD1 LEU 68 poor 20 60 40 82 4.7-6.9 4.4/2509=56, 7.2/2009=37, 7.2/2013=33 HD3 ARG 66 - QD1 LEU 68 poor 15 93 23 72 4.5-8.0 7.8/2485=33, 2434/7.0=32, 2803/6.3=22, 1292/8.7=20 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 9.1-10.8 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 9.6-10.7 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 4 assignments used, quality = 0.98: HG2 GLN 64 + QD1 LEU 68 OK 98 99 100 99 3.3-4.7 1.8/2499=79, 907/2513=50, 3.5/929=43, 3.0/2464=38...(7) HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 5.0-7.1 HA ARG 44 - QD1 LEU 68 far 0 93 0 - 5.3-7.1 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.9-4.6 2009=100, 1.8/2013=63, 775/778=51, 7.2/2496=4 HB2 CYS 69 - QD1 LEU 68 far 2 95 3 - 4.8-6.1 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.87: HG3 GLN 64 + QD1 LEU 68 OK 87 90 98 99 1.9-4.7 1.8/2497=80, 2351/2513=45, 3.5/929=44, 3.0/2464=38...(7) HB3 CYS 69 - QD1 LEU 68 far 0 97 0 - 5.9-7.2 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.1 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 8.0-9.3 HB2 GLU 81 - QD1 LEU 368 far 0 68 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.2 3.1=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.0-5.8 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.9-10.3 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.6-9.5 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.4-10.1 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 6.7-10.5 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 4.23 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.75: QB ALA 43 + QD2 LEU 68 OK 75 87 93 93 3.1-4.3 1633=77, 2.1/1582=53, 1653/2532=24, 3235/2508=10 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.7-7.8 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.0-8.9 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.5-9.7 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 10.0-11.2 Violated in 1 structures by 0.00 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 46 + QD2 LEU 68 poor 14 71 20 - 2.5-3.9 QB ARG 70 + QD2 LEU 68 far 0 60 0 - 6.0-7.7 HB2 LEU 65 + QD2 LEU 68 far 0 100 0 - 6.1-7.6 HB3 GLU 81 + QD2 LEU 368 far 0 97 0 - 7.4-12.1 Violated in 17 structures by 0.58 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 3.8-4.6 QB GLN 71 - QD2 LEU 68 far 0 68 0 - 3.8-6.6 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 5.17 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.84: HG2 GLN 71 + QD2 LEU 68 OK 84 100 85 99 3.6-5.6 2488/809=75, 3.5/281=70, 3.5/282=65, 2452/2451=44 HA ARG 44 - QD2 LEU 68 far 8 60 13 - 4.7-6.7 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.7-7.0 Violated in 3 structures by 0.04 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 5.30 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 3.2-5.4 1.8/2483=99, 3.0/2487=85, 2.4/2530=78, ~2484=76...(15) HB2 CYS 49 - QD2 LEU 68 far 4 85 5 - 4.9-7.7 HD2 ARG 66 - QD2 LEU 68 far 2 65 3 - 5.3-9.3 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 5.8-9.6 HE2 LYS 80 - QD2 LEU 368 far 0 85 0 - 9.7-13.6 Violated in 1 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 5.50 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.75: H PHE 50 + QD1 LEU 68 OK 75 83 93 98 3.4-5.6 778=83, 4.0/2009=70, 4.0/2013=60, 4.4/2496=9 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.8-9.7 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 9.2-10.6 Violated in 3 structures by 0.01 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 50 + QD1 LEU 68 far 0 100 0 - 3.8-5.0 HD2 HIS 51 + QD1 LEU 68 far 0 87 0 - 7.4-9.2 Violated in 20 structures by 0.98 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.60: QD PHE 47 + QD1 LEU 68 OK 60 65 93 100 2.3-4.1 2.4/2484=59, 3.7/2486=50, 306=47, 301/3.1=38...(15) QE PHE 50 - QD1 LEU 68 far 0 83 0 - 4.2-5.8 Violated in 3 structures by 0.02 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 5.24 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.91: H PHE 47 + QD1 LEU 68 OK 86 99 88 100 3.6-5.6 3.0/2486=91, 4.1/2484=72, 4.6/2511=69, ~2487=58...(6) HE21 GLN 64 + QD1 LEU 68 OK 35 99 35 100 4.5-5.7 3.5/2497=70, 3.5/2499=70, 1.7/929=67, 920=63...(7) Violated in 0 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.96: H GLN 64 + QD1 LEU 68 OK 96 97 100 99 4.3-4.9 907/2497=71, 2351/2499=62, 6.3/2485=48, 388/929=39...(6) H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.9-8.7 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.3-8.5 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.8-3.6 971=93, 2534/2.1=71, 2.9/195=69, 972/3.1=69...(15) H LEU 89 - QD1 LEU 368 far 0 85 0 - 8.2-9.8 H LEU 89 - QD1 LEU 68 far 0 85 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.81 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.96: H CYS 69 + QD1 LEU 68 OK 96 98 98 100 3.9-4.8 4.7=100 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.4-10.3 Violated in 1 structures by 0.00 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 5.01 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.81: H GLN 71 + HA LEU 68 OK 81 100 88 92 4.0-5.4 271/2488=70, 220/5.4=44, 222/6.9=36, 276/8.0=24 Violated in 2 structures by 0.03 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.9-3.9 301=99, 2523/1.8=82, 306/3.1=78, 96/4.1=63...(14) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.50 A increased from 5.15 A): 2 out of 4 assignments used, quality = 0.79: QE PHE 47 + HB2 LEU 68 OK 71 97 73 100 3.8-5.9 2.2/301=99, 2524/1.8=88, ~2523=72, 91/4.1=70...(11) H GLU 67 + HB2 LEU 68 OK 29 60 50 98 3.6-6.4 217/3.7=54, 7.2=45, 199/4.1=38, 951/6.2=36...(13) HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 6.0-8.5 H TRP 72 - HB2 LEU 68 far 0 95 0 - 7.5-9.3 Violated in 1 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 3.7=100 H LEU 89 - HB2 LEU 368 far 0 95 0 - 9.4-12.6 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 2.6-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.8-3.5 301/1.8=96, 306/3.1=75, 2.2/2524=65, 96/4.1=61...(13) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.79: QE PHE 47 + HB3 LEU 68 OK 79 90 88 100 3.7-5.4 2.2/2523=84, ~301=77, ~2519=62, 91/4.1=58...(12) HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 6.3-8.3 H TRP 72 - HB3 LEU 68 far 0 99 0 - 8.0-9.3 Violated in 1 structures by 0.02 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.2-3.6 3.7=100 H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.5-4.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 1 out of 4 assignments used, quality = 0.54: H GLU 67 + HG LEU 68 OK 54 99 55 98 4.1-6.6 217/2528=79, 951/7.5=38, 199/5.6=38, ~2464=28...(11) QE PHE 47 - HG LEU 68 far 2 83 3 - 5.0-7.4 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 8.1-10.7 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 9.0-10.6 Violated in 10 structures by 0.34 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.9-4.4 2514/2.1=79, 2534/2.1=78, 5.0=76, 972/3.0=69...(12) Violated in 1 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.83: H GLY 39 + QG PRO 38 OK 83 85 100 98 1.7-2.0 640/2.0=67, 4.8=55, ~1503=27, 646/1526=25...(10) H CYS 69 - HG LEU 68 far 0 97 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + QD2 LEU 68 OK 97 100 98 100 3.5-5.2 306/2.1=96, 2.4/2483=91, 301/3.1=88, 101/2487=74...(16) Violated in 1 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 + QD2 LEU 68 far 9 76 13 - 4.2-6.2 QE PHE 47 + QD2 LEU 68 far 0 100 0 - 5.3-6.8 HZ2 TRP 72 + QD2 LEU 68 far 0 100 0 - 7.0-9.0 H TRP 72 + QD2 LEU 68 far 0 85 0 - 7.4-8.9 Violated in 15 structures by 0.46 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.62: H ARG 46 + QD2 LEU 68 OK 62 89 70 99 4.4-5.8 397/2533=65, 1653/1633=58, 1576/1582=56, 658/2487=53...(7) H LEU 87 - QD2 LEU 368 far 0 98 0 - 9.6-11.7 Violated in 9 structures by 0.08 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.2-5.0 3.0/2487=80, 4.1/2483=69, ~2486=59, ~1975=57...(9) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.6-7.8 Violated in 1 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.6-4.2 2.9/809=87, 4.5=87, 2514/2.1=74, 2528/2.1=68...(13) H LEU 89 - QD2 LEU 368 far 0 73 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + QD2 LEU 68 far 0 83 0 - 4.3-5.1 H LEU 65 + QD2 LEU 68 far 0 83 0 - 5.7-7.0 HE ARG 44 + QD2 LEU 68 far 0 73 0 - 8.2-10.4 Violated in 20 structures by 0.74 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.71 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.74: HB2 PHE 47 + HA CYS 69 OK 59 65 95 94 3.3-4.7 ~96=45, ~200=44, ~2547=38, ~2542=38...(6) HB2 TRP 72 + HA CYS 69 OK 38 81 50 95 3.4-5.4 122/123=58, 2638=52, 3.9/2537=48, 6.4/213=28...(6) Violated in 0 structures by 0.00 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 5.32 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.54: HD1 TRP 72 + HA CYS 69 OK 54 63 93 93 4.3-5.5 5.1/123=56, 3.9/2638=55, 6.6/213=35, 5.0/2538=31 Violated in 3 structures by 0.01 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.96: HZ2 TRP 72 + HA CYS 69 OK 83 99 85 99 2.7-5.3 188/3.0=70, 186/3.0=59, 4.3/213=38, 5.0/123=38...(9) QE PHE 47 + HA CYS 69 OK 78 97 80 100 3.5-4.8 311/3.0=68, 312/3.0=66, 91/2.9=58, 2.2/285=46...(12) H TRP 72 - HA CYS 69 far 0 95 0 - 4.6-5.4 H GLU 67 - HA CYS 69 far 0 60 0 - 5.9-7.4 Violated in 1 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.78: H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.5=100 H LEU 73 - HA CYS 69 far 0 99 0 - 5.9-6.8 H GLU 41 - HA CYS 69 far 0 81 0 - 9.0-10.5 H ARG 70 - HA CYS 369 far 0 78 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.8-2.9 2.9=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 5.49 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.92: HA ARG 66 + HB3 CYS 69 OK 92 99 95 98 4.1-5.4 2546/1.8=93, 4158/4.0=56, 2446/6.6=20, 2431/2560=5 HA ARG 66 - HB3 CYS 369 far 0 99 0 - 6.4-9.2 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.5-9.4 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.0-9.8 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.4-11.2 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 9.5-12.1 Violated in 2 structures by 0.04 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 47 + HB3 CYS 69 OK 87 92 95 100 3.4-5.2 2.2/311=88, 2547/1.8=81, ~312=72, 96/986=65...(12) Violated in 2 structures by 0.01 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 2.0-3.7 4.7=94, 2551/1.8=80, 194/986=65, 989/6.3=36...(14) H ARG 70 - HB3 CYS 369 far 0 100 0 - 7.3-10.6 H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 3.3-3.7 986=99, 984/1.8=85, 194/2544=41, 91/311=37...(8) H CYS 69 - HB3 CYS 369 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.83: HA ARG 66 + HB2 CYS 69 OK 83 99 90 93 2.7-5.1 2541/1.8=66, 4158/4.0=47, 6.3/2370=38, 6.3/2563=19...(7) HA ARG 48 - HB2 CYS 69 far 0 63 0 - 5.8-8.5 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 6.7-8.9 HA ARG 66 - HB2 CYS 369 far 0 99 0 - 6.9-9.6 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 8.8-10.7 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 9.0-12.3 Violated in 3 structures by 0.04 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.2-3.9 2.2/312=92, 2542/1.8=76, ~311=70, 96/984=67...(14) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 8 assignments used, quality = 1.00: HH2 TRP 72 + HB3 CYS 69 OK 95 96 100 99 1.6-3.0 200/1.8=84, 2.5/188=58, ~186=53, ~213=39...(9) QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.3-4.1 311=83, 312/1.8=81, 2.2/2542=65, 91/986=51...(12) HZ2 TRP 72 + HB3 CYS 69 OK 77 81 100 96 2.0-3.9 186/1.8=66, ~200=56, 188=55, ~2550=17...(6) H GLU 67 - HB3 CYS 69 far 0 100 0 - 5.7-7.9 HH2 TRP 72 - HB3 CYS 369 far 0 96 0 - 7.5-10.6 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 9.2-12.3 H GLU 67 - HB3 CYS 369 far 0 100 0 - 9.5-11.7 HZ2 TRP 72 - HB3 CYS 369 far 0 81 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 4 out of 7 assignments used, quality = 1.00: HH2 TRP 72 + HB2 CYS 69 OK 96 96 100 100 2.1-4.3 200=94, 2.5/186=73, ~188=61, ~213=39...(9) QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 1.8-2.8 312=89, 311/1.8=83, 2.2/2547=69, 91/984=51...(14) HZ2 TRP 72 + HB2 CYS 69 OK 76 81 95 99 3.0-5.0 186=80, 2.5/200=79, 188/1.8=76, ~2549=19...(6) H GLU 67 + HB2 CYS 69 OK 31 100 33 94 4.0-7.4 3.6/2546=56, 199/984=42, 217/6.6=34, 7.6/2370=22...(9) HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 7.5-11.3 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 9.4-12.9 HZ2 TRP 72 - HB2 CYS 369 far 0 81 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.0-3.7 4.7=84, 2544/1.8=72, 194/984=62, 989/6.3=33...(13) H LEU 73 - HB2 CYS 69 far 0 63 0 - 7.2-8.4 H ARG 70 - HB2 CYS 369 far 0 100 0 - 8.5-11.3 H GLU 41 - HB2 CYS 69 far 0 100 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 984=96, 986/1.8=80, 194/2551=43, 91/312=39...(9) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: HB3 TRP 72 + HA CYS 69 far 7 97 8 - 4.7-6.3 Violated in 20 structures by 1.06 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.50 A increased from 5.30 A): 1 out of 4 assignments used, quality = 0.41: ?HB3 LEU 73 + HA CYS 69 OK 41 99 55 75 4.6-6.5 992/3.5=52, 2557/3.0=48 QG2 VAL 88 - HA CYS 69 far 0 100 0 - 6.0-7.5 QG2 VAL 88 - HA CYS 369 far 0 100 0 - 6.8-9.0 Violated in 10 structures by 0.16 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HA CYS 69 far 0 68 0 - 7.8-9.3 QG1 VAL 88 + HA CYS 369 far 0 68 0 - 8.1-9.9 Violated in 20 structures by 1.33 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 5.50 A increased from 4.89 A): 2 out of 10 assignments used, quality = 0.65: ?HB3 LEU 73 + HA CYS 69 OK 41 96 55 78 4.6-6.5 209/123=49, 216/213=36, 2560/3.0=23, 2636/2638=13 QD1 LEU 87 + HA CYS 69 OK 40 81 60 83 3.8-6.0 2560/3.0=45, 3094/123=30, 2563/3.0=23, 216/213=20...(9) QD1 LEU 84 - HA CYS 369 far 12 81 15 - 5.4-7.1 QD1 LEU 65 - HA CYS 69 far 2 99 3 - 5.2-7.9 QD1 LEU 87 - HA CYS 369 far 0 81 0 - 6.2-8.1 QD1 LEU 84 - HA CYS 69 far 0 81 0 - 7.6-11.1 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 8.4-11.0 QD2 LEU 89 - HA CYS 369 far 0 76 0 - 9.9-12.9 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 5.29 A increased from 4.23 A): 2 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + HB3 CYS 69 OK 90 99 98 94 3.7-5.3 2554/3.0=88, 992/2544=45 QG2 VAL 88 + HB3 CYS 69 OK 84 100 88 96 4.1-5.9 2561/1.8=82, 3164/311=67, 6.6/2560=28, 992/2544=17 QG2 VAL 88 - HB3 CYS 369 far 7 100 8 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 5.42 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.87: ?HB3 LEU 73 + HB3 CYS 69 OK 87 100 98 89 3.7-5.3 991/2544=78, 1933/2560=33, 1904/6.0=29 Violated in 1 structures by 0.01 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.86 A increased from 4.57 A): 2 out of 10 assignments used, quality = 0.78: QD1 LEU 87 + HB3 CYS 69 OK 70 100 93 76 1.6-4.8 2563/1.8=27, 2556/3.0=21, 1933/2559=19, 6.6/2557=14...(10) ?HB3 LEU 73 + HB3 CYS 69 OK 26 95 65 41 3.7-5.3 2556/3.0=34, 205/2549=11 QD1 LEU 87 - HB3 CYS 369 far 15 100 15 - 4.1-7.7 QD1 LEU 65 - HB3 CYS 69 far 15 97 15 - 3.9-6.9 QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 5.4-7.9 QD1 LEU 84 - HB3 CYS 69 far 0 100 0 - 6.1-9.2 QD1 LEU 65 - HB3 CYS 369 far 0 97 0 - 6.7-9.6 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.4-10.1 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 5.21 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.80: QG2 VAL 88 + HB2 CYS 69 OK 80 100 93 87 4.0-5.9 3164/312=69, 2557/1.8=38, 992/2551=17, 6.6/2563=14 ?HB3 LEU 73 - HB2 CYS 69 far 2 99 3 - 5.2-6.7 QG2 VAL 88 - HB2 CYS 369 lone 2 100 38 4 4.6-7.9 992/4.7=3 Violated in 2 structures by 0.04 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 5.42 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.84: ?HB3 LEU 73 + HB3 CYS 69 OK 84 100 98 86 3.7-5.3 991/2544=76, 1933/2560=26, 1904/6.0=22 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 6.2-7.6 QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 6.7-9.1 Violated in 1 structures by 0.01 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 5.43 A increased from 4.57 A): 2 out of 11 assignments used, quality = 0.91: QD1 LEU 65 + HB2 CYS 69 OK 80 97 83 100 3.1-6.5 2.1/2370=95, 2397/312=76, 6.3/2546=43, 2398/2547=40 QD1 LEU 87 + HB2 CYS 69 OK 57 100 60 95 2.5-5.9 2560/1.8=68, 205/200=48, 6.6/2561=38, 2556/3.0=26...(10) ?HB3 LEU 73 - HB2 CYS 69 far 10 95 10 - 5.2-6.7 QD1 LEU 87 - HB2 CYS 369 far 2 100 3 - 4.4-8.0 QD1 LEU 84 - HB2 CYS 369 far 2 100 3 - 5.1-7.7 QD1 LEU 65 - HB2 CYS 369 far 0 97 0 - 6.4-9.5 QD1 LEU 84 - HB2 CYS 69 far 0 100 0 - 7.6-10.4 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 8.1-12.1 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.4-10.6 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.2-12.6 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 4 assignments used, quality = 0.00: QG1 VAL 88 + HB2 CYS 369 far 0 68 0 - 5.7-8.4 QG1 VAL 88 + HB2 CYS 69 far 0 68 0 - 5.9-7.4 Violated in 20 structures by 1.03 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.3-4.9 5.2=100 HA ARG 70 - HD3 ARG 370 far 12 99 13 - 4.6-9.1 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 370 far 3 59 5 - 3.0-8.4 HG3 ARG 70 - HD3 ARG 370 far 0 100 0 - 5.6-11.3 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 5.7-11.0 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 6.2-13.1 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.3-12.9 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.6-15.1 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 2 out of 10 assignments used, quality = 0.96: QD1 LEU 84 + HD3 ARG 370 OK 92 100 93 100 1.6-4.7 4315=93, 2574/2.9=48, 2572/2.9=44, 2570/1.8=38...(12) QD1 LEU 87 + HD3 ARG 370 OK 55 100 60 92 1.8-5.6 3117/2.9=59, ~3114=35, 2570/1.8=31, 2572/2.9=30...(7) ?HB3 LEU 73 - HD3 ARG 370 far 12 95 13 - 3.0-8.4 QD1 LEU 87 - HD3 ARG 70 far 7 100 8 - 3.1-7.8 ?HB3 LEU 73 - HD3 ARG 70 far 5 95 5 - 4.5-8.6 QD1 LEU 65 - HD3 ARG 70 far 2 97 3 - 3.8-10.9 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 5.4-11.3 QD1 LEU 84 - HD3 ARG 70 far 0 100 0 - 5.5-10.5 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 6.5-11.6 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 9.8-14.6 Violated in 2 structures by 0.02 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 16 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HD3 ARG 370 poor 19 97 23 87 2.0-6.2 2.3/4315=66, ~2574=14, 4249/6.0=14, ~2570=14...(10) QE MET 83 - HD3 ARG 370 far 3 63 5 - 3.3-9.6 ?HB3 LEU 73 - HD3 ARG 370 far 3 29 10 - 3.0-8.4 HG LEU 89 - HD3 ARG 370 far 0 93 0 - 4.9-13.9 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 5.1-10.0 HG2 ARG 70 - HD3 ARG 370 far 0 100 0 - 5.3-11.1 QE MET 83 - HD3 ARG 70 far 0 63 0 - 6.1-11.3 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 7.1-11.4 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 7.8-12.3 HG2 ARG 78 - HD3 ARG 370 far 0 76 0 - 8.2-15.7 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 9.2-18.0 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 9.6-16.3 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 9.8-13.9 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-3.3 3.2=100 QG PRO 75 + HD3 ARG 370 OK 33 100 48 69 1.9-7.2 ~2592=31, ~2678=21, 2.2/2590=13, 6.1/2605=12...(8) QG PRO 75 - HD3 ARG 70 far 0 100 0 - 5.2-11.0 QB ARG 70 - HD3 ARG 370 far 0 100 0 - 5.6-9.8 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 5.7-11.0 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 6.2-10.6 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 8.3-15.2 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 370 OK 97 100 98 100 1.8-4.2 4315/1.8=99, 2574/2.9=46, 2572/2.9=42, 2573/3.2=36...(13) QD1 LEU 87 + HD2 ARG 370 OK 79 100 83 96 1.6-4.9 3117/2.9=57, ~3114=33, 2572/2.9=29, 2573/3.2=28...(12) ?HB3 LEU 73 + HD2 ARG 370 OK 31 95 63 51 2.5-7.0 1932/1783=22, 1003/2606=20, 1918/1922=18, 1901/239=3 QD1 LEU 87 - HD2 ARG 70 poor 20 100 20 - 1.8-8.1 QD1 LEU 65 - HD2 ARG 70 far 2 97 3 - 4.5-10.4 ?HB3 LEU 73 - HD2 ARG 70 far 2 95 3 - 4.5-9.0 QD1 LEU 84 - HD2 ARG 70 far 0 100 0 - 5.2-10.3 QD2 LEU 89 - HD2 ARG 370 far 0 99 0 - 5.7-11.2 QD1 LEU 65 - HD2 ARG 370 far 0 97 0 - 6.8-11.1 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 370 far 10 58 18 - 2.5-7.0 HG3 ARG 70 - HD2 ARG 370 far 0 100 0 - 4.8-10.7 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 6.2-12.1 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.3-11.5 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.0-12.6 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 2 out of 9 assignments used, quality = 0.95: QD1 LEU 84 + HG3 ARG 370 OK 88 89 100 98 1.5-3.6 4315/2.9=74, 2574/1.8=48, 2573/2.5=33, 2680/2678=33...(11) QD1 LEU 87 + HG3 ARG 370 OK 59 89 75 89 1.5-5.5 3117/1.8=61, ~3114=34, 2573/2.5=26, 2570/2.9=19...(6) ?HB3 LEU 73 - HG3 ARG 370 poor 16 82 20 - 3.5-7.3 QD1 LEU 87 - HG3 ARG 70 poor 5 89 23 27 3.2-7.5 2560/8.1=8, 990/2603=6, 2556/6.7=6, 2563/8.1=5 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 5.4-10.3 QD1 LEU 84 - HG3 ARG 70 far 0 89 0 - 6.1-9.9 QD2 LEU 89 - HG3 ARG 370 far 0 88 0 - 7.0-10.8 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 370 OK 98 100 100 98 1.3-3.0 4315/3.2=70, 4322/4.0=43, 2574/2.5=42, 2572/2.5=38...(11) QD1 LEU 87 + QB ARG 370 OK 77 100 90 86 1.6-4.3 3117/2.5=53, ~3114=28, 2572/2.5=26, 2570/3.2=18...(7) QD1 LEU 87 - QB ARG 70 poor 13 100 35 38 2.8-5.7 2560/6.3=15, 2556/4.6=10, 990/3.3=9, 2563/6.3=8 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 5.4-7.5 QD1 LEU 84 - QB ARG 70 far 0 100 0 - 5.4-8.7 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 6.4-8.5 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.84: QD1 LEU 84 + HG2 ARG 370 OK 69 77 93 96 1.5-3.7 4315/2.9=65, 2572/1.8=37, 2573/2.5=28, 2994=24...(14) QD1 LEU 87 + HG2 ARG 370 OK 49 77 68 95 1.7-5.7 3117=66, 2.1/3114=42, 2572/1.8=25, 2573/2.5=22...(12) ?HB3 LEU 73 - HG2 ARG 370 far 3 70 5 - 3.2-7.9 QD1 LEU 87 - HG2 ARG 70 far 2 77 3 - 3.1-7.7 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 5.0-10.1 QD1 LEU 84 - HG2 ARG 70 far 0 77 0 - 6.6-10.1 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 7.1-10.8 QD2 LEU 89 - HG2 ARG 370 far 0 76 0 - 7.4-10.3 Violated in 2 structures by 0.08 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 3.8-8.1 HG3 ARG 70 - HG2 ARG 370 far 0 77 0 - 4.2-10.5 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.1-10.2 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 6.8-11.7 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.0-12.1 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.60 A increased from 3.39 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.0-3.5 3.2=100 QG PRO 75 - HD2 ARG 370 far 10 100 10 - 2.6-6.7 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 5.0-10.6 QB ARG 70 - HD2 ARG 370 far 0 100 0 - 5.1-8.9 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 5.6-10.5 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 6.8-10.2 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 7.7-14.4 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 15 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HD2 ARG 370 far 15 97 15 - 1.7-6.2 ?HB3 LEU 73 - HD2 ARG 370 far 4 29 15 - 2.5-7.0 QE MET 83 - HD2 ARG 370 far 3 63 5 - 2.8-8.7 HG2 ARG 70 - HD2 ARG 370 far 0 100 0 - 4.7-10.7 HG LEU 89 - HD2 ARG 370 far 0 93 0 - 4.8-13.4 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 5.6-9.8 QE MET 83 - HD2 ARG 70 far 0 63 0 - 6.2-11.3 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 6.7-10.4 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 7.2-12.2 HG2 ARG 78 - HD2 ARG 370 far 0 76 0 - 7.9-14.6 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 9.0-14.2 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 9.5-15.9 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 9.9-16.7 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 2 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.9-4.7 214=99, 213/3.0=89, 1188/1.8=51, ~989=48...(10) HA ARG 70 - HD2 ARG 370 poor 6 99 23 27 4.1-8.0 1904/1899=15, 319/2599=8, 1905/239=5 Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 13 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QB LEU 84 - HG3 ARG 370 far 13 85 15 - 1.6-6.0 HG2 ARG 70 - HG3 ARG 370 far 0 90 0 - 4.2-10.5 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 4.5-9.0 QE MET 83 - HG3 ARG 370 far 0 51 0 - 4.8-7.3 QE MET 83 - HG3 ARG 70 far 0 51 0 - 6.7-9.9 HG LEU 89 - HG3 ARG 370 far 0 80 0 - 7.1-13.4 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 7.7-10.4 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 7.7-12.2 HG2 ARG 78 - HG3 ARG 370 far 0 63 0 - 9.1-13.0 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 1 out of 8 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 - HG3 ARG 370 far 7 90 8 - 2.8-5.3 QB ARG 70 - HG3 ARG 370 far 0 87 0 - 5.0-9.4 QG PRO 75 - HG3 ARG 70 far 0 90 0 - 5.3-10.3 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 6.6-9.5 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 6.8-9.3 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 8.0-11.4 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 14 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 - QB ARG 370 poor 11 97 23 52 1.9-3.7 2.3/2573=14, 4249/3.3=11, ~2574=8, ~2572=8...(11) QE MET 83 - QB ARG 370 far 0 63 0 - 5.1-7.0 HG2 ARG 70 - QB ARG 370 far 0 100 0 - 5.3-9.3 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.3-7.3 HG LEU 89 - QB ARG 370 far 0 93 0 - 6.1-10.7 QB LEU 84 - QB ARG 70 far 0 97 0 - 6.7-10.3 QE MET 83 - QB ARG 70 far 0 63 0 - 7.0-8.3 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 7.1-9.3 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.4-11.1 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 9.3-11.8 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.75: QG2 THR 56 + HB2 GLU 53 OK 75 77 98 100 3.3-4.2 2078/2.5=70, 2081/1.8=50, 818/815=48, ~2101=45...(14) ?HB3 LEU 73 - QB ARG 370 far 7 88 8 - 4.0-6.1 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 7.6-10.2 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.4-11.0 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 8.5-10.7 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.3 3.2=100 HD3 PRO 75 - QB ARG 370 far 7 97 8 - 3.1-5.7 HD3 ARG 70 - QB ARG 370 far 0 100 0 - 5.6-9.8 HD3 PRO 75 - QB ARG 70 far 0 97 0 - 5.6-7.8 QD ARG 74 - QB ARG 70 far 0 65 0 - 5.7-9.6 QD ARG 74 - QB ARG 370 far 0 65 0 - 7.0-9.8 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 9.2-10.5 HD2 ARG 44 - QB ARG 370 far 0 92 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.5 3.2=100 HD2 ARG 70 - QB ARG 370 far 0 100 0 - 5.1-8.9 HA LEU 73 - QB ARG 370 far 0 100 0 - 5.2-7.6 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.8-7.4 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 8.1-8.9 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.9-12.8 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.74: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 - HG2 ARG 370 far 13 76 18 - 2.0-6.8 HD3 PRO 75 - HG2 ARG 70 far 0 76 0 - 4.5-10.2 HD3 ARG 70 - HG2 ARG 370 far 0 74 0 - 5.3-11.1 QD ARG 74 - HG2 ARG 70 far 0 54 0 - 6.5-10.8 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 6.5-12.2 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG2 ARG 370 far 0 78 0 - 4.6-9.1 HD2 ARG 70 - HG2 ARG 370 far 0 75 0 - 4.7-10.7 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.86: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 - HG3 ARG 370 poor 18 89 20 - 2.9-5.7 HD3 PRO 75 - HG3 ARG 70 far 0 89 0 - 4.4-9.5 HD3 ARG 70 - HG3 ARG 370 far 0 86 0 - 5.6-11.3 QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.7-10.7 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG3 ARG 370 far 0 89 0 - 4.6-7.5 HD2 ARG 70 - HG3 ARG 370 far 0 90 0 - 4.8-10.7 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.8 3.9=100 HA ARG 70 - HG3 ARG 370 far 0 90 0 - 4.4-8.4 Violated in 1 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 5.50 A increased from 4.92 A): 2 out of 6 assignments used, quality = 0.87: HD2 PRO 75 + HD3 ARG 370 OK 65 100 65 100 3.5-9.6 2592/1.8=96, ~2678=58, 4.8/2605=43, 3.6/1000=26...(6) HA GLN 71 + HD3 ARG 70 OK 64 89 73 100 3.0-6.8 2594/3.0=81, 3006/4315=78, 2.9/273=71, ~276=56...(9) HD2 PRO 75 - HD3 ARG 70 poor 5 100 23 21 4.6-11.4 4.8/2605=15, 7.4/2597=6 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 7.2-12.4 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 7.9-13.1 HA GLN 91 - HD3 ARG 70 far 0 68 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.28: HA GLU 67 + HD3 ARG 70 OK 28 100 30 92 1.6-7.1 3.0/2602=57, 2596/3.0=49, 2481/273=32, 196/6.1=30...(6) HA GLU 76 - HD3 ARG 370 far 0 83 0 - 7.0-11.7 HA LEU 86 - HD3 ARG 370 far 0 76 0 - 7.4-11.0 HA LEU 86 - HD3 ARG 70 far 0 76 0 - 9.5-14.2 Violated in 13 structures by 1.07 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 0 out of 5 assignments used, quality = 0.00: HD2 PRO 75 - HD2 ARG 370 poor 18 100 20 88 3.4-8.8 ~2678=41, 4.8/2606=30, 2590/1.8=27, 6.9/1783=20...(12) HA GLN 71 - HD2 ARG 70 far 8 81 10 - 4.2-6.5 HD2 PRO 75 - HD2 ARG 70 far 0 100 0 - 4.7-10.7 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 6.4-12.0 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 7.6-12.4 Violated in 11 structures by 0.18 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 67 + HD2 ARG 70 poor 20 100 20 - 2.9-7.4 HA LEU 86 + HD2 ARG 370 far 0 65 0 - 6.5-10.4 HA GLU 76 + HD2 ARG 370 far 0 73 0 - 7.4-11.1 HA LEU 86 + HD2 ARG 70 far 0 65 0 - 9.1-14.1 HA GLU 67 + HD2 ARG 370 far 0 100 0 - 9.1-13.2 Violated in 16 structures by 1.24 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.21: HA GLN 71 + HG3 ARG 70 OK 21 56 40 95 3.0-6.5 ~276=46, 5.4/213=45, ~2098=43, 6.8=30...(7) HD2 PRO 75 - HG3 ARG 370 far 4 89 5 - 4.5-7.1 HD2 PRO 75 - HG3 ARG 70 far 0 89 0 - 5.3-10.0 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 8.2-12.1 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 8.4-11.1 Violated in 12 structures by 0.79 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.51: HA GLU 67 + HG3 ARG 70 OK 51 89 58 99 2.6-6.1 2591/3.0=84, 2481/5.0=57, 196/2603=56, ~2602=46...(6) HA GLU 76 - HG3 ARG 370 far 0 60 0 - 7.1-10.4 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 7.6-10.5 HA GLU 67 - HG3 ARG 370 far 0 89 0 - 9.4-13.4 Violated in 9 structures by 0.13 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.33 A increased from 5.02 A): 2 out of 4 assignments used, quality = 0.94: H ARG 70 + HD3 ARG 70 OK 92 100 93 100 1.6-6.0 989/3.2=96, 2603/3.0=80, 2607/3.0=77, 6.1=67...(14) H LEU 73 + HD3 ARG 70 OK 23 60 55 70 3.8-8.9 319/5.2=34, 7.9/273=26, 6.4/2590=18, 4.6/2605=15...(6) H LEU 73 - HD3 ARG 370 far 5 60 8 - 5.2-10.6 H ARG 70 - HD3 ARG 370 far 0 100 0 - 6.7-10.6 Violated in 1 structures by 0.01 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 10 68 15 - 4.4-10.5 H LEU 65 + HD3 ARG 70 far 0 81 0 - 6.9-12.8 H ARG 66 + HD3 ARG 370 far 0 68 0 - 9.2-13.3 Violated in 17 structures by 2.60 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 5.50 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.82: H ARG 70 + HD2 ARG 70 OK 74 99 75 100 2.5-6.0 989/3.2=97, 3.0/214=84, 2603/3.0=82, 2607/3.0=76...(10) H LEU 73 + HD2 ARG 370 OK 30 76 43 93 4.7-9.5 4.7/1783=52, 4.6/2606=44, 7.4/2592=35, 4.0/1899=24...(8) H LEU 73 - HD2 ARG 70 poor 18 76 30 78 3.9-8.7 319/214=49, 4.7/1783=22, 2597/1.8=17, 4.7/1922=17...(6) H ARG 70 - HD2 ARG 370 far 0 99 0 - 6.3-9.4 Violated in 3 structures by 0.03 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 far 3 68 5 - 5.1-10.1 H LEU 65 + HD2 ARG 70 far 0 81 0 - 7.4-12.6 H ARG 66 + HD2 ARG 370 far 0 68 0 - 8.5-13.0 HE ARG 44 + HD2 ARG 370 far 0 89 0 - 10.0-14.8 Violated in 18 structures by 2.41 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 8 assignments used, quality = 0.00: H GLU 67 + HD2 ARG 70 far 7 100 8 - 3.9-9.2 HH2 TRP 72 + HD2 ARG 70 far 5 95 5 - 3.6-8.8 HH2 TRP 72 + HD2 ARG 370 far 2 95 3 - 4.8-7.0 HZ2 TRP 72 + HD2 ARG 70 far 0 83 0 - 5.8-10.8 QE PHE 47 + HD2 ARG 70 far 0 90 0 - 5.9-10.4 HZ2 TRP 72 + HD2 ARG 370 far 0 83 0 - 6.1-8.8 QE PHE 47 + HD2 ARG 370 far 0 90 0 - 7.5-10.2 H GLU 67 + HD2 ARG 370 far 0 100 0 - 9.3-13.3 Violated in 15 structures by 0.58 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.21: H GLU 67 + HD3 ARG 70 OK 21 100 23 92 3.1-9.3 3.0/2591=76, ~2596=37, 957/4315=15, ~1323=14...(7) HH2 TRP 72 - HD3 ARG 70 far 5 95 5 - 4.2-8.9 QE PHE 47 - HD3 ARG 70 far 5 90 5 - 5.0-10.5 HH2 TRP 72 - HD3 ARG 370 far 0 95 0 - 5.4-8.2 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 6.0-10.8 HZ2 TRP 72 - HD3 ARG 370 far 0 83 0 - 7.3-10.3 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 7.7-11.1 Violated in 15 structures by 2.25 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.3-4.5 989/2.5=95, 4.9=86, 3.0/213=82, 2607/1.8=76...(15) H LEU 73 - HG3 ARG 70 far 4 49 8 - 4.4-7.3 H LEU 73 - HG3 ARG 370 far 0 49 0 - 5.3-9.2 H ARG 70 - HG3 ARG 370 far 0 90 0 - 5.6-10.4 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HG3 ARG 370 far 15 87 18 - 3.8-9.0 H ARG 74 + HG3 ARG 70 far 4 87 5 - 4.7-8.3 Violated in 13 structures by 0.63 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.27: H ARG 74 + HD3 ARG 370 OK 27 99 38 74 2.6-10.6 2606/1.8=53, 4.8/2590=21, 5.9/1000=14, 6.1/2569=11 H ARG 74 - HD3 ARG 70 poor 10 99 30 32 4.0-9.6 2606/1.8=16, 4.6/2597=9, 995/2702=9, 4.8/2590=2 H ARG 48 - HD3 ARG 70 far 0 63 0 - 9.6-15.5 Violated in 10 structures by 1.39 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.46: H ARG 74 + HD2 ARG 370 OK 46 100 48 97 1.9-9.7 2605/1.8=59, 4.8/2592=58, 5.0/1783=45, 4.6/1899=20...(11) H ARG 74 - HD2 ARG 70 poor 14 100 23 63 4.3-9.5 2605/1.8=21, 5.0/1783=19, 1001/1783=15, 5.0/1922=15...(7) Violated in 7 structures by 0.87 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.81 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.9-4.6 989/2.5=97, 4.9=93, 2603/1.8=82, ~213=60...(15) H ARG 70 - HG2 ARG 370 far 0 77 0 - 5.6-9.9 Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HG2 ARG 370 poor 16 78 20 - 3.4-9.8 H ARG 74 + HG2 ARG 70 far 8 78 10 - 4.3-9.0 Violated in 12 structures by 1.03 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-2.7 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HA ARG 70 far 0 100 0 - 4.1-6.2 H ARG 74 + HA ARG 370 far 0 100 0 - 4.5-8.6 Violated in 20 structures by 1.05 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 3.9-6.2 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.4-6.2 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.2-9.3 QB GLU 85 - HG2 GLN 371 far 0 83 0 - 8.3-11.1 HG3 MET 83 - HG2 GLN 371 far 0 99 0 - 8.9-12.6 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 9.5-13.5 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 6 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-2.7 3.0=100 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 6.5-7.9 QG GLN 82 - QB GLN 371 far 0 99 0 - 8.6-12.4 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.1-10.7 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 9.2-12.1 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 5 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 - 5.4-8.9 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 6.2-10.5 QB PRO 40 - QG GLN 82 far 0 75 0 - 7.7-12.1 HG2 GLN 71 - QG GLN 382 far 0 99 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 7.4-10.2 QG ARG 74 + HG2 GLN 371 far 0 63 0 - 8.6-12.3 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.8-10.9 Violated in 20 structures by 2.36 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 + QG GLN 82 far 0 62 0 - 6.2-10.9 QG ARG 74 + HG3 GLN 71 far 0 63 0 - 6.8-9.6 QG ARG 74 + HG3 GLN 371 far 0 63 0 - 8.5-12.7 QG ARG 74 + QG GLN 382 far 0 62 0 - 9.8-14.1 Violated in 20 structures by 2.13 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 far 0 80 0 - 7.1-10.1 QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 7.9-10.5 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 9.2-10.4 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 9.3-12.2 QG1 VAL 88 + HG3 GLN 371 far 0 89 0 - 9.8-12.5 Violated in 20 structures by 2.90 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 8.8-10.6 QG1 VAL 88 + HG2 GLN 371 far 0 78 0 - 9.0-11.1 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 9.5-11.0 Violated in 20 structures by 2.01 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 75 + HG3 GLN 371 far 0 99 0 - 5.1-9.5 HA PRO 75 + QG GLN 82 far 0 99 0 - 6.2-8.5 Violated in 20 structures by 3.17 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 5.24 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 4.5-5.2 5.1=100 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.3-8.7 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 6.5-9.2 Violated in 1 structures by 0.00 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.5 3.5=100 H GLU 85 - HG2 GLN 371 far 0 100 0 - 7.5-10.1 H ALA 43 - HG2 GLN 71 far 0 96 0 - 7.6-9.8 H GLN 82 - HG2 GLN 371 far 0 81 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.7-2.7 271=97, 272/1.8=73, 275/2.5=72, 225/5.1=30...(9) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.6-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.30 A increased from 4.46 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 3.8-5.2 5.1=100 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 6.3-10.0 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.6-9.9 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 7.9-11.4 QE PHE 47 - QG GLN 82 far 0 90 0 - 9.0-12.1 H TRP 72 - QG GLN 82 far 0 99 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.5-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 61 65 100 94 1.8-3.5 3.0/305=66, 4.4=59, 347/4.3=39, 335/7.1=13...(7) H GLU 85 - QG GLN 82 far 0 100 0 - 5.0-6.5 H ALA 43 - HG3 GLN 71 far 0 87 0 - 6.3-10.5 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.0-11.6 H GLN 82 - HG3 GLN 371 far 0 65 0 - 8.1-12.8 H ALA 42 - HG3 GLN 71 far 0 100 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.87: H GLN 71 + HG3 GLN 71 OK 87 92 95 100 2.0-3.6 272=87, 271/1.8=76, 275/2.5=70, 225/5.1=31...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 7.5-9.8 H ARG 74 - QG GLN 82 far 0 65 0 - 7.6-10.8 H ARG 74 - HG3 GLN 371 far 0 65 0 - 8.6-12.8 Violated in 3 structures by 0.02 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.1-2.8 3.1=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.5-2.9 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 7.9-9.0 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.3-9.0 QE PHE 47 - HA GLN 71 far 0 97 0 - 8.8-9.6 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 9.1-10.5 H GLU 67 - HA GLN 382 far 0 29 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 4.24 A increased from 3.57 A): 1 out of 7 assignments used, quality = 0.85: H TRP 72 + QB GLN 71 OK 85 85 100 100 3.7-4.0 3.9=100 H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.5-5.4 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 5.9-8.0 H GLU 67 - QB GLN 71 far 0 76 0 - 6.0-7.6 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.4-9.2 QE PHE 47 - QB GLN 71 far 0 100 0 - 6.7-8.8 HZ2 TRP 72 - HB3 GLN 64 far 0 91 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 5.19 A increased from 4.15 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 43 + HB3 TRP 72 OK 96 100 98 99 4.2-5.1 2635/1.8=90, 1651/3.9=75, 258/5.3=43, 1631/10=6 QG ARG 74 - HB3 TRP 72 poor 17 63 38 70 4.9-6.9 4.3/2642=52, 6.7/2634=33, 1265/8.5=8 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 7.4-12.7 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 8.9-12.4 Violated in 1 structures by 0.01 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 1 out of 4 assignments used, quality = 0.21: ?HB3 LEU 73 + HB3 TRP 72 OK 21 98 23 96 5.4-6.2 754/4.6=50, 209/4.2=40, 1003/2642=36, 236/6.1=36...(9) HG LEU 73 - HB3 TRP 72 far 2 100 3 - 5.6-8.0 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 9.3-11.8 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 9.4-12.0 Violated in 18 structures by 0.25 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.91: QB ALA 43 + HB2 TRP 72 OK 91 97 100 94 3.5-4.4 1651/3.9=63, 2633/1.8=57, 258/5.3=35, 1630=33 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 8.3-12.0 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 8.7-12.2 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.0-12.3 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 2 out of 3 assignments used, quality = 0.58: HG LEU 73 + HB2 TRP 72 OK 47 99 48 99 4.8-8.1 1936/4.6=70, 1935/3.9=64, ~2634=54, 1934/4.2=39...(9) ?HB3 LEU 73 + HB2 TRP 72 OK 22 97 23 100 5.4-6.2 2634/1.8=97, 754/4.6=50, 209/122=45, 236/6.1=35...(10) HG LEU 73 - HB2 TRP 372 far 0 99 0 - 8.4-12.0 Violated in 2 structures by 0.01 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 0 out of 1 assignment used, quality = 0.00: HA CYS 69 + HB3 TRP 72 far 10 97 10 - 4.7-6.3 Violated in 19 structures by 0.91 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.83: HA CYS 69 + HB2 TRP 72 OK 83 90 95 97 3.4-5.4 123/122=70, 2537/3.9=54, 213/6.4=40, 2536=29...(6) Violated in 5 structures by 0.03 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 2.6-2.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 4.37 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 4.1-4.2 3.9=100 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.4-6.5 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 4.4-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 1 out of 3 assignments used, quality = 0.26: H ARG 74 + HB3 TRP 72 OK 26 95 28 99 5.3-7.9 289/4.6=75, 291/3.9=64, 4.6/2634=55, 8.1=32...(8) H GLN 71 - HB3 TRP 72 far 0 60 0 - 5.9-6.3 H ARG 74 - HB3 TRP 372 far 0 95 0 - 9.9-12.9 Violated in 17 structures by 0.97 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ARG 44 + HB3 TRP 72 far 0 63 0 - 6.0-7.5 H ARG 48 + HB3 TRP 72 far 0 63 0 - 9.7-12.0 Violated in 20 structures by 1.40 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 2.9-3.5 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 3.2-3.5 3.9=100 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.3-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.90 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 4.3-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 0 out of 3 assignments used, quality = 0.00: H ARG 74 + HB2 TRP 72 far 0 98 0 - 5.9-8.1 H ARG 48 + HB2 TRP 72 far 0 60 0 - 9.0-11.3 H ARG 74 + HB2 TRP 372 far 0 98 0 - 9.2-12.6 Violated in 20 structures by 1.28 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 10 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 1.8-3.1 4128/3.0=72, 1897/2.9=55, 996/3.6=46, 1921/4.1=41...(17) HB3 ARG 74 - HA LEU 73 far 5 71 8 - 4.6-6.2 HG2 ARG 70 - HA LEU 373 far 5 63 8 - 4.6-9.1 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 5.4-9.0 QB LEU 84 - HA LEU 73 far 0 89 0 - 5.5-8.8 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 5.5-8.3 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.4-9.5 HB3 ARG 74 - HA LEU 373 far 0 71 0 - 6.9-9.6 QB LEU 84 - HA LEU 373 far 0 89 0 - 8.5-11.2 QE MET 83 - HA LEU 373 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.7 753/3.0=91, 1900/2.9=90, 1919/4.1=83, 1896/4.3=72...(9) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 4.9-7.2 QD2 LEU 87 - HA LEU 373 far 0 65 0 - 6.4-7.2 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 = 0.47: QD1 LEU 86 + HA LEU 73 OK 47 92 63 82 2.8-4.7 3061=69, 2.1/4008=23, 225/7.3=15, 260/8.8=9...(6) Violated in 10 structures by 0.25 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-2.7 3.0=100 HA ARG 74 + HB3 ARG 374 OK 33 99 68 50 2.1-4.7 3.8/2684=22, 6.6/1012=18, 1264/4.8=9, 2654/2.5=6...(6) 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 6 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.6-3.0 3.0=100 HA ARG 74 - HB2 ARG 374 far 13 100 13 - 3.5-5.5 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 5.2-6.2 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.7-5.9 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 8.8-10.3 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 3.0-4.3 4.2=100 HA ARG 74 - QD ARG 374 poor 15 99 28 56 3.4-6.7 2651/3.3=17, 6.6/311=11, 5.2/2702=11, 1264/5.7=10...(8) Violated in 0 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.2-3.4 3.4=100 HA ARG 74 - QG ARG 374 poor 9 99 28 34 1.4-5.9 2651/2.5=14, 1264/4.3=8, 1265=7, 2653/2.1=6 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 70 + QG ARG 74 far 1 57 3 - 4.4-7.8 HA ARG 70 + QG ARG 374 far 0 57 0 - 6.0-9.2 HA MET 83 + QG ARG 74 far 0 90 0 - 6.1-8.8 HA MET 83 + QG ARG 374 far 0 90 0 - 8.7-12.6 Violated in 19 structures by 1.35 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 6 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 374 far 8 85 10 - 2.9-5.5 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 3.4-5.2 QD ARG 74 - QG ARG 374 far 0 100 0 - 3.4-8.2 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 8.3-10.6 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 0 57 0 - 5.7-9.5 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 9.1-12.5 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 9.3-10.5 Violated in 20 structures by 2.26 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 + QD ARG 74 far 0 95 0 - 10.0-12.1 HB2 LEU 87 + QD ARG 374 far 0 95 0 - 10.0-13.4 Violated in 20 structures by 5.80 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QD ARG 374 far 0 100 0 - 3.4-8.2 QB ALA 43 - QD ARG 74 far 0 78 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 12 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - QG ARG 74 poor 11 63 68 26 1.7-4.4 1641/2.1=11, 996/4.3=7, 1643/6.3=6, 1921/6.4=4 HB3 ARG 74 - QG ARG 374 far 10 100 10 - 1.6-6.8 QE MET 83 - QG ARG 374 far 0 63 0 - 4.3-8.3 QB ARG 48 - HG LEU 45 far 0 44 0 - 5.7-7.5 HG LEU 84 - QG ARG 374 far 0 89 0 - 6.0-11.7 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 6.4-10.1 HG LEU 84 - QG ARG 74 far 0 89 0 - 6.9-10.4 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.2-8.9 HG LEU 87 - QG ARG 374 far 0 99 0 - 7.3-10.8 HG LEU 86 - QG ARG 74 far 0 100 0 - 7.7-10.3 HG LEU 86 - QG ARG 374 far 0 100 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - QG ARG 374 far 2 100 3 - 3.1-7.6 QB ARG 46 - HG LEU 45 far 1 60 3 - 3.1-6.8 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.2 3.2=100 HD3 PRO 75 - HB3 ARG 374 poor 15 73 20 - 2.8-5.8 QD ARG 74 - HB3 ARG 374 far 10 99 10 - 3.2-7.0 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.3-5.0 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 4.6-11.6 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 5.3-7.0 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.3-11.7 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.2 3.2=100 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.0-5.9 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 4.1-7.7 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 4.5-6.9 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.7-5.0 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 5.2-11.4 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.7-12.6 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 7.6-11.7 HA LEU 73 - HB2 ARG 374 far 0 63 0 - 8.5-10.4 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 9 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HB2 ARG 374 far 2 100 3 - 3.1-7.6 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 6.1-8.4 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 7.9-10.6 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 9.6-10.1 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 9.7-10.4 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HB3 ARG 374 far 10 100 10 - 1.6-6.8 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.3-6.8 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 6.4-10.1 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 74 - HB3 ARG 374 far 0 100 0 - 3.2-6.1 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 13 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 8 63 13 - 2.3-3.6 HB3 ARG 74 - HB2 ARG 374 far 0 100 0 - 3.2-6.1 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.4-7.7 QE MET 83 - HB2 ARG 374 far 0 63 0 - 6.7-8.2 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 6.7-7.1 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 7.1-11.4 QE MET 83 - HB3 GLU 81 far 0 48 0 - 8.1-9.4 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.7-10.7 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.9-12.6 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 9.1-13.4 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 9.8-11.6 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 9.5-12.3 Violated in 20 structures by 5.60 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.35 A increased from 5.03 A): 2 out of 4 assignments used, quality = 0.78: H LEU 73 + QD ARG 74 OK 71 89 83 97 2.4-5.8 289/5.1=60, 6.7/1270=46, 8.1=29, 1928/7.7=29...(10) H ARG 78 + QD ARG 74 OK 25 87 48 61 3.8-6.5 301/5.9=36, 1025/1641=22, 296/8.4=21 H ARG 78 - QD ARG 374 far 15 87 18 - 4.5-8.4 H LEU 73 - QD ARG 374 far 2 89 3 - 4.9-9.9 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 2 assignments used, quality = 0.00: H LEU 84 + HA ARG 74 far 0 98 0 - 6.5-8.9 H LEU 84 + HA ARG 374 far 0 98 0 - 8.2-10.3 Violated in 20 structures by 3.77 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: H TRP 72 + HA ARG 374 far 2 93 3 - 4.5-7.6 H TRP 72 + HA ARG 74 far 0 93 0 - 5.4-6.5 HZ2 TRP 72 + HA ARG 74 far 0 100 0 - 9.5-10.9 Violated in 20 structures by 0.82 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 0 97 0 - 4.2-5.6 H ARG 78 + HB3 ARG 374 far 0 97 0 - 5.4-7.1 H LEU 84 + HB3 ARG 74 far 0 97 0 - 8.1-10.4 H LEU 84 + HB3 ARG 374 far 0 97 0 - 9.3-11.6 Violated in 20 structures by 1.15 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: H ARG 78 + QG ARG 74 far 15 100 15 - 3.7-6.3 H ARG 78 + QG ARG 374 far 0 100 0 - 4.7-8.5 H CYS 49 + HG LEU 45 far 0 60 0 - 5.8-8.6 H LEU 84 + QG ARG 74 far 0 83 0 - 6.5-8.9 H LEU 84 + QG ARG 374 far 0 83 0 - 7.3-11.4 Violated in 17 structures by 0.52 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 6 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 PRO 75 + HD2 PRO 375 OK 32 99 43 76 2.5-4.9 4.8/313=30, 2689=24, 4.8/2684=18, 2704/4.8=13...(10) QD ARG 74 + HD2 PRO 375 OK 24 97 35 70 2.3-5.7 5.1/313=27, 3.2/2684=27, 2702/2.2=13, 2669/2707=12...(8) HD3 ARG 70 - HD2 PRO 375 far 6 83 8 - 3.5-9.6 QD ARG 74 - HD2 PRO 75 far 2 97 3 - 1.7-5.9 HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 4.6-11.4 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 5.27 A increased from 4.44 A): 2 out of 6 assignments used, quality = 0.85: HB3 ARG 78 + HA PRO 75 OK 78 96 83 99 3.8-5.6 1645/1643=86, 4.1/2714=73, 6.6/2694=40, 1019/6.4=39 HG3 ARG 70 + HA PRO 375 OK 34 96 40 88 3.3-7.1 2678/3.6=62, 2572/3007=38, 3.0/1000=28, ~2701=15...(6) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 7.8-12.7 HB3 ARG 78 - HA PRO 375 far 0 96 0 - 9.5-12.3 Violated in 2 structures by 0.01 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 74 + HD3 PRO 375 poor 17 76 23 - 2.8-5.8 HG LEU 84 + HD3 PRO 75 far 0 100 0 - 3.9-8.3 HB3 ARG 74 + HD3 PRO 75 far 0 76 0 - 4.3-5.0 HG LEU 87 + HD3 PRO 75 far 0 96 0 - 5.2-7.3 HG LEU 87 + HD3 PRO 375 far 0 96 0 - 6.7-8.1 HG LEU 84 + HD3 PRO 375 far 0 100 0 - 7.4-11.0 HG LEU 86 + HD3 PRO 75 far 0 92 0 - 8.5-11.0 HG LEU 86 + HD3 PRO 375 far 0 92 0 - 9.6-11.4 Violated in 14 structures by 0.20 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 5.10 A increased from 4.30 A): 1 out of 6 assignments used, quality = 0.83: HG3 ARG 70 + HD3 PRO 375 OK 83 100 90 92 2.9-5.7 213/2688=59, ~2592=55, ~2590=22, 2676/3.6=17...(7) ?HB3 LEU 73 - HD3 PRO 75 poor 12 58 20 - 4.0-6.0 HG3 ARG 70 - HD3 PRO 75 far 7 100 8 - 4.4-9.5 ?HB3 LEU 73 - HD3 PRO 375 far 7 58 13 - 4.5-6.5 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 5.9-7.7 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 6.6-9.8 Violated in 3 structures by 0.08 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 5.10 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.80: HB2 LEU 73 + HD3 PRO 75 OK 73 95 95 81 2.4-5.0 1.8/2681=46, 4.6/2704=30, 7.6=30, 4.0/2703=24 HB2 LEU 73 + HD3 PRO 375 OK 28 95 33 91 4.5-6.5 ~3265=53, 4.0/2703=34, 4.6/2704=29, 1.8/2681=26...(10) ?HB3 LEU 73 - HD3 PRO 75 poor 18 91 20 - 4.0-6.0 ?HB3 LEU 73 - HD3 PRO 375 far 11 91 13 - 4.5-6.5 Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.27: QD1 LEU 84 + HD3 PRO 75 OK 27 100 33 85 2.1-5.4 2697/2.9=59, 3007/3.6=45, 1008/2705=23, 3067/6.9=15 QD1 LEU 87 - HD3 PRO 75 far 7 100 8 - 3.5-6.2 ?HB3 LEU 73 - HD3 PRO 75 far 2 95 3 - 4.0-6.0 QD1 LEU 84 - HD3 PRO 375 far 0 100 0 - 4.5-7.9 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 5.2-6.3 QD1 LEU 65 - HD3 PRO 375 far 0 98 0 - 9.6-12.3 Violated in 13 structures by 0.72 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 2 out of 3 assignments used, quality = 0.78: ?HB3 LEU 73 + HD3 PRO 75 OK 65 100 68 96 4.0-6.0 999/4.8=83, 753/7.4=27, 1911/2679=24, 1895/6.9=23...(7) ?HB3 LEU 73 + HD3 PRO 375 OK 36 100 50 72 4.5-6.5 999/2704=43, 753/2703=27, 1904/2688=27, 1911/2679=9 QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.9-12.5 Violated in 2 structures by 0.01 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 + HD2 PRO 375 far 0 100 0 - 4.5-7.1 HG3 ARG 70 + HD2 PRO 75 far 0 100 0 - 5.3-10.0 HB3 ARG 78 + HD2 PRO 75 far 0 100 0 - 5.7-7.8 HB3 ARG 78 + HD2 PRO 375 far 0 100 0 - 5.7-8.4 Violated in 19 structures by 0.47 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 + HD2 PRO 75 far 14 93 15 - 3.5-6.6 QD1 LEU 84 + HD2 PRO 375 far 0 93 0 - 4.8-8.2 QD1 LEU 87 + HD2 PRO 75 far 0 93 0 - 4.8-7.6 QD1 LEU 87 + HD2 PRO 375 far 0 93 0 - 6.0-7.3 Violated in 16 structures by 0.55 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.75: HB3 ARG 74 + HD2 PRO 375 OK 57 76 95 80 1.5-4.0 3.9/313=47, 1012/310=24, 6.7/2707=17, 4.8/2689=9...(9) HB3 ARG 74 + HD2 PRO 75 OK 40 76 83 64 3.0-4.1 4.8=52, 7.2/310=15, 3.9/2706=14 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.5-9.7 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 6.7-8.9 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 7.4-8.9 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QG PRO 75 - HD2 PRO 375 far 5 98 5 - 3.6-6.0 QB ARG 70 - HD2 PRO 375 far 0 89 0 - 4.0-7.1 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.0-5.6 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 6.5-8.2 QB ARG 70 - HD2 PRO 75 far 0 89 0 - 6.5-8.5 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.6-11.0 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + HD2 PRO 375 far 2 100 3 - 4.2-6.8 HA ARG 70 + HD2 PRO 75 far 0 100 0 - 6.2-8.1 Violated in 19 structures by 1.24 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 5.15 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.80: HA ARG 70 + HD3 PRO 375 OK 80 99 95 85 3.8-5.3 213/2678=61, 1188=37, 319/2703=28, 1905/2679=5...(6) HA ARG 70 - HD3 PRO 75 far 5 99 5 - 5.1-7.1 Violated in 1 structures by 0.01 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 75 + HD3 PRO 375 OK 31 100 43 74 2.5-4.9 313/4.8=29, 2675=20, 2684/4.8=17, 4.8/2704=12...(11) HA GLN 71 - HD3 PRO 375 far 4 76 5 - 2.5-6.4 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 7.2-8.7 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.4-11.1 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + HA PRO 75 far 15 100 15 - 2.9-4.4 QB ARG 66 + HA PRO 375 far 0 99 0 - 8.5-10.9 Violated in 16 structures by 0.39 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 84 + HA PRO 75 far 5 95 5 - 3.2-7.2 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 5.2-7.3 HB3 ARG 74 + HA PRO 75 far 0 99 0 - 5.4-6.1 HG LEU 87 + HA PRO 75 far 0 100 0 - 7.0-9.0 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.1-11.1 HG LEU 87 + HA PRO 375 far 0 100 0 - 9.4-11.4 Violated in 18 structures by 1.09 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 4.45 A increased from 3.96 A): 1 out of 8 assignments used, quality = 0.89: QG1 VAL 77 + HA PRO 75 OK 89 100 90 99 3.6-4.6 3146/3.5=75, 1007/3.5=63, 2764/2714=56, 2763/6.4=29...(11) QG2 VAL 77 - HA PRO 75 far 14 95 15 - 4.1-6.3 QG1 VAL 77 - HA PRO 375 far 0 100 0 - 5.3-7.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 5.9-7.3 QG2 VAL 77 - HA PRO 375 far 0 95 0 - 6.4-8.4 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 9.0-10.6 Violated in 3 structures by 0.06 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 1.9-4.5 3007=97, 2697/2.2=82, 2680/3.6=64, 1008/3.5=43...(6) QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.1-8.3 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 7.2-9.2 QD1 LEU 84 - HA PRO 375 far 0 98 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 - QB PRO 75 poor 13 100 25 50 2.1-4.3 2860/2697=21, 289/2879=18, 4.8/2873=14, 2868/2874=11 QB ARG 66 - QB PRO 375 far 0 99 0 - 6.5-9.7 QB ARG 66 - QB PRO 75 far 0 99 0 - 9.9-11.9 Violated in 16 structures by 0.60 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 84 + QB PRO 75 OK 94 98 100 96 1.6-3.7 2680/2.9=62, 2695/2.2=60, 2860/2696=47, 1008/3.9=32...(6) QD1 LEU 87 - QB PRO 75 far 2 98 3 - 3.9-6.9 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 5.7-7.5 QD1 LEU 84 - QB PRO 375 far 0 98 0 - 6.3-9.4 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 9.0-11.4 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 9.5-11.8 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 - 6.2-8.5 HA GLN 107 - HG LEU 93 far 0 73 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 10 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 PRO 75 - QG PRO 375 far 17 100 18 - 3.6-6.0 HA GLN 71 - QG PRO 375 lone 3 76 90 4 1.8-4.1 2590/2569=4 HA GLN 105 - HG LEU 93 far 0 58 0 - 5.4-6.6 HB3 SER 111 - HG LEU 93 far 0 95 0 - 5.6-8.8 HA PRO 112 - HG LEU 93 far 0 73 0 - 6.2-8.5 HA PHE 92 - HG LEU 93 far 0 94 0 - 6.9-7.5 HB3 SER 79 - QG PRO 75 far 0 100 0 - 7.1-10.2 HA GLN 71 - QG PRO 75 far 0 76 0 - 8.3-9.7 HB3 SER 79 - QG PRO 375 far 0 100 0 - 8.3-13.5 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 3 out of 6 assignments used, quality = 0.99: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 + QB PRO 375 OK 48 71 78 87 1.8-6.7 ~2592=49, ~2678=34, 1000/2.2=24, 2590/2.9=18...(7) QD ARG 74 + QB PRO 375 OK 29 99 45 64 3.0-6.8 311/3.8=25, 2702/2.0=23, ~2684=23, 2675/2.9=13 QD ARG 74 - QB PRO 75 far 2 99 3 - 3.7-7.4 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 5.1-7.6 HD3 ARG 70 - QB PRO 75 far 0 71 0 - 6.7-12.1 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 4 out of 7 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 QD ARG 74 + QG PRO 375 OK 61 97 85 74 1.8-5.2 5.1/995=37, ~2684=22, 311/4.8=16, 7.7/3265=14...(7) HD3 ARG 70 + QG PRO 375 OK 38 83 53 88 1.9-7.2 ~2592=46, ~2678=31, 2569=20, 2590/2.2=18...(9) HD3 PRO 75 + QG PRO 375 OK 25 99 33 79 3.7-6.3 4.8/995=40, 2689/2.2=21, 7.6/3265=15, ~2689=14...(9) QD ARG 74 - QG PRO 75 far 2 97 3 - 2.4-7.0 HD3 ARG 70 - QG PRO 75 far 0 83 0 - 5.2-11.0 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.97: H LEU 73 + HD3 PRO 375 OK 92 100 95 97 2.8-4.9 2707/1.8=86, 319/2688=46, 290/2704=35, 4.0/2681=18...(8) H LEU 73 + HD3 PRO 75 OK 66 100 68 98 4.3-6.3 290/4.8=65, 4.0/2679=41, 1928/6.9=36, 106/6.9=33...(9) Violated in 1 structures by 0.02 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.36 A increased from 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 97 100 100 97 2.7-4.3 4.8=75, 4.6/2679=27, 2706/1.8=26, 4.6/2681=22...(12) H ARG 74 + HD3 PRO 375 OK 92 100 93 99 2.5-4.7 313/1.8=90, 995/2.2=74, 292/5.6=28, 290/2703=27...(12) 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 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 3.8-4.4 310/1.8=93, 5.6=87, 2719/2.2=86, 1008/2680=56...(9) H GLU 76 - HD3 PRO 375 far 0 97 0 - 6.0-8.0 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: H ARG 74 + HD2 PRO 375 OK 97 100 98 100 1.9-3.9 313=100, 995/2.2=67, 290/2707=44, 2704/1.8=34...(12) H ARG 74 + HD2 PRO 75 OK 45 100 48 94 3.6-4.6 4.8=62, 2704/1.8=36, 3.9/2684=22, 290/7.4=17...(13) 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 2 assignments used, quality = 0.90: H LEU 73 + HD2 PRO 375 OK 90 100 100 90 3.0-4.7 290/313=75, 2703/1.8=43, 6.7/2684=19, 7.4/2689=6 H LEU 73 - HD2 PRO 75 far 0 100 0 - 5.1-6.6 Violated in 0 structures by 0.00 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.80: H ARG 78 + HA PRO 75 OK 80 83 100 97 3.0-3.9 1647/1643=51, 2764/2694=45, 306/3.5=40, 301/3.6=29...(10) H LEU 84 - HA PRO 75 far 5 100 5 - 4.1-6.0 H ARG 78 - HA PRO 375 far 0 83 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.4-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: H LEU 93 + HG LEU 93 far 12 97 13 - 3.7-4.7 HE1 HIS 51 + HG LEU 93 far 0 73 0 - 9.4-13.3 Violated in 20 structures by 0.53 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.7-2.0 4.8=100 H GLU 76 - QG PRO 375 far 0 100 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 8 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 91 95 100 97 2.3-2.6 3.2=70, 3.2/424=30, 4.0/233=25, ~631=25...(15) QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.1-6.4 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 4.2-8.4 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 4.4-6.1 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 7.9-8.7 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 9.2-10.5 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 5.3-7.3 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 8.3-9.2 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 7.9-8.7 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 1 assignment used, quality = 0.00: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 9.6-11.7 Violated in 20 structures by 8.02 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 11 assignments used, quality = 0.00: QB GLU 99 + QD1 ILE 100 far 0 85 0 - 4.2-4.9 HB3 PRO 58 + QD1 ILE 400 far 0 97 0 - 4.4-5.1 HB2 GLN 101 + QD1 ILE 100 far 0 99 0 - 4.5-4.7 HB3 PRO 58 + QD1 ILE 100 far 0 97 0 - 5.7-7.1 HG3 GLN 101 + QD1 ILE 100 far 0 96 0 - 6.4-6.7 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 7.5-8.7 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 7.5-12.2 QB GLU 99 + QD1 ILE 400 far 0 85 0 - 8.1-9.2 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 8.6-12.9 HB2 GLU 125 + QD1 ILE 400 far 0 99 0 - 9.6-17.7 QG PRO 126 + QD1 ILE 400 far 0 100 0 - 9.8-18.1 Violated in 20 structures by 0.58 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.1-2.7 2.3/2728=63, 2.3/2731=57, 1.8/3405=56, 3386/2.1=50...(20) HB VAL 119 + QD1 ILE 100 OK 27 73 60 62 1.8-4.2 3.0/2730=36, ~3953=28, ~3945=10, ~3946=8 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.1-11.2 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 7.3-8.3 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 8.3-15.8 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 8.7-10.8 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 8.8-9.6 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 4.2-4.6 3396=97, 3.0/2728=88, 3.0/2731=84, 2.3/2726=75...(19) HB2 PRO 97 - QD1 ILE 400 far 0 97 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.8-1.9 1.8/2731=64, 2.3/2726=49, 2.3/3405=49, 3327/3472=38...(21) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 6.9-8.3 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 7.1-7.9 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.97: QD ARG 123 + QD1 ILE 100 OK 97 100 100 97 2.2-4.1 4026=87, ~4039=35, 4040/4114=34, 4.4/3484=30...(7) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 5.9-7.7 Violated in 2 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.79: HA VAL 119 + QD1 ILE 100 OK 79 92 100 86 3.1-3.9 3948/3472=40, ~3953=38, 3946/3.0=34, 3945/2.1=30 Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.7-2.9 3412=88, 1.8/2728=80, 2.3/2726=55, 2.3/3405=55...(19) HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 3.8-4.4 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 6.1-6.9 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 6.3-7.4 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 6.5-7.5 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.7-6.9 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 7.1-8.0 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 7.6-14.4 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 7.9-8.3 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 8.0-8.3 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.3-12.7 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 9.2-20.2 HD3 PRO 98 - QD1 ILE 400 far 0 85 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 4.1-4.2 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.4-3.6 424=93, 3482/1.8=72, 1617/3.2=65, 3.0/233=64...(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 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.7-2.8 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 9.4-11.6 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 2 assignments used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.7-4.0 1005=97, 1011/1.8=90, 3.0/2748=82, 294/5.0=56...(10) H GLU 76 - HG2 GLU 376 far 0 100 0 - 6.3-9.4 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 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-2.8 3.1=100 H GLU 76 - QB GLU 376 far 0 100 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.1-4.1 1011=99, 1005/1.8=90, ~2748=57, 294/5.0=56...(11) H GLU 76 - HG3 GLU 376 far 0 100 0 - 6.3-10.2 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.25 A increased from 3.40 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.4-4.2 3.9=100 HG3 GLU 76 - HA GLU 376 far 0 100 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.3-3.6 2748=99, 1005/3.0=45, ~1011=33, ~2741=28...(7) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 8.0-10.7 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.2-11.5 Violated in 1 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HG3 GLU 76 - QB GLU 376 far 0 100 0 - 6.0-10.4 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 9.2-11.4 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 3 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 76 - QB GLU 376 far 0 99 0 - 5.5-9.3 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 4.45 A increased from 3.96 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.4-4.2 3.9=100 HA ARG 103 - QG GLU 125 far 0 71 0 - 6.4-13.6 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.5-12.9 HA GLU 76 - HG3 GLU 376 far 0 100 0 - 8.0-11.6 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 8.7-15.1 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 = 0.96: HA GLU 76 + HG2 GLU 76 OK 96 100 98 99 3.3-3.6 2744=93, 3.0/1005=46, ~1011=31, ~2741=27...(7) HA GLU 76 - HG2 GLU 376 far 0 100 0 - 8.0-10.7 Violated in 4 structures by 0.01 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 5.4-18.4 HG2 GLU 76 - HG3 GLU 376 far 0 99 0 - 5.8-10.0 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 2 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 76 - HG2 GLU 376 far 0 100 0 - 5.8-10.0 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.25 A increased from 3.58 A): 3 out of 14 assignments used, quality = 0.98: QG2 VAL 77 + HG3 GLU 376 OK 83 100 88 95 1.9-4.4 4159=89, 2754/1.8=23, ~2779=16, ~2754=14...(6) QG1 VAL 77 + HG3 GLU 76 OK 81 93 90 96 2.5-4.9 2779/1.8=70, 1007/1011=50, 1028/5.0=38, 4200=26...(7) QG1 VAL 77 + HG3 GLU 376 OK 44 93 58 82 2.9-5.2 2.1/4159=65, 2754/1.8=22, ~2754=15, 4200=12...(6) QD2 LEU 122 - QG GLU 125 far 8 60 13 - 3.5-8.3 QG2 ILE 100 - QG GLU 125 far 4 76 5 - 3.9-9.3 QG2 VAL 77 - HG3 GLU 76 far 0 100 0 - 4.8-7.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.1-11.2 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.2-8.7 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.5-12.5 QQG VAL 104 - QG GLU 125 far 0 68 0 - 7.5-10.6 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 8.3-15.8 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 8.5-10.6 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 3 out of 8 assignments used, quality = 0.91: QG1 VAL 77 + HG2 GLU 76 OK 78 93 90 93 1.9-3.9 2779=61, 1007/1005=33, 1028/5.0=25, 4.3/1023=22...(8) QG2 VAL 77 + HG2 GLU 376 OK 37 100 55 67 2.0-5.0 4159/1.8=54, 2.1/2779=15, ~2753=8, ~4200=6 QG1 VAL 77 + HG2 GLU 376 OK 36 93 60 63 2.2-4.6 ~4159=36, 2779=18, ~2753=14, 2753/1.8=11...(6) QG2 VAL 77 - HG2 GLU 76 far 0 100 0 - 4.5-6.3 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 8.3-11.1 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 10.0-11.5 Violated in 2 structures by 0.05 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 5.03 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.92: H VAL 77 + HG3 GLU 76 OK 92 100 93 100 3.1-5.5 5.0=100 H ARG 123 - QG GLU 125 far 2 62 3 - 3.7-8.6 H VAL 77 - HG3 GLU 376 far 0 100 0 - 5.7-8.4 H ALA 117 - QG GLU 125 far 0 54 0 - 9.0-15.4 Violated in 2 structures by 0.05 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.4-4.0 4.0=100 H VAL 77 - QB GLU 376 far 0 97 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.0-3.4 3.6=100 H VAL 77 - HA GLU 376 far 0 97 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.61 A increased from 3.88 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.7-4.5 4.4=100 H ARG 78 - HB VAL 377 far 0 100 0 - 6.4-9.1 H LEU 84 - HB VAL 77 far 0 83 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.3-3.7 150=100, 144/3796=77, 142/2.1=68, 4.5/1169=57...(18) QD PHE 92 - QG1 VAL 388 poor 20 100 20 - 4.9-6.6 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 5.8-7.3 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 6.8-7.9 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.2-9.8 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.4-9.4 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.0-10.1 H PHE 50 - QG1 VAL 388 far 0 70 0 - 8.7-9.9 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 9.3-11.2 H LEU 96 - QG1 VAL 388 far 0 91 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG1 VAL 88 far 0 84 0 - 6.3-7.5 QD PHE 47 + QG1 VAL 388 far 0 84 0 - 6.7-8.2 Violated in 20 structures by 1.62 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 5.50 A increased from 4.50 A): 2 out of 13 assignments used, quality = 0.89: QE PHE 47 + QG1 VAL 88 OK 79 99 80 100 4.6-5.8 3164/2.1=97, 3154/3.2=89, ~294=68, ~88=66...(15) H GLU 67 + QG1 VAL 388 OK 46 93 50 100 4.2-6.5 3.8/4199=88, 3.6/2430=84, 210/2767=75, 4.5/2412=63...(10) QE PHE 47 - QG1 VAL 388 far 0 99 0 - 5.7-7.3 H TRP 72 - QG1 VAL 77 far 0 63 0 - 5.9-7.5 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 5.9-7.1 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.2-7.4 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 6.6-7.8 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 7.4-10.3 H GLU 67 - QG1 VAL 88 far 0 93 0 - 7.5-8.9 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 7.5-9.3 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 7.8-11.4 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 8.3-10.5 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 1.7-2.4 4.0=82, 2.9/672=68, 2774/2.1=67, 1737/2.1=66...(14) H VAL 77 - QG1 VAL 377 poor 6 97 25 25 3.4-5.0 1015/2779=10, 294/2770=10, 5.0/2753=6, 2774/269=2 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.3-7.4 H ALA 61 - QG1 VAL 388 far 0 100 0 - 5.5-6.5 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.9-9.2 H GLY 94 - QG1 VAL 388 far 0 88 0 - 8.4-9.5 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 7 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 1.8-3.7 4.3=78, 1738/2.1=77, 3.6/672=63, 295/4.0=51...(15) H ARG 78 - QG1 VAL 377 far 0 87 0 - 4.9-6.7 H LEU 84 - QG1 VAL 77 far 0 100 0 - 6.0-8.9 H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.4-10.4 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.5-10.8 H LEU 84 - QG1 VAL 377 far 0 100 0 - 8.8-10.6 H CYS 49 - QG1 VAL 388 far 0 88 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 2.0-4.0 4.1=90, 1130/2.1=61, 365/4.0=46, 3813/3777=35...(17) H SER 79 - QG1 VAL 77 far 0 99 0 - 4.6-7.1 H LEU 68 - QG1 VAL 388 far 0 82 0 - 6.0-8.2 H SER 79 - QG1 VAL 377 far 0 99 0 - 6.9-10.3 H ALA 116 - QG1 VAL 88 far 0 65 0 - 7.0-7.9 H LEU 89 - QG1 VAL 388 far 0 70 0 - 7.4-8.7 H LEU 68 - QG1 VAL 88 far 0 82 0 - 7.8-9.7 Violated in 2 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.50 A increased from 5.44 A): 1 out of 2 assignments used, quality = 0.76: H SER 79 + QG2 VAL 77 OK 76 99 78 100 4.2-6.3 1035/1729=89, 4.6/1738=77, 1036=72, 328/5.7=64...(14) H SER 79 - QG2 VAL 377 far 0 99 0 - 8.8-12.4 Violated in 6 structures by 0.12 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.52 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.85: H ARG 66 + QG1 VAL 388 OK 85 97 88 100 2.4-4.8 945=87, 3162/2.1=83, 941/4199=78, 3.0/2430=72...(19) H ARG 66 - QG1 VAL 88 far 0 97 0 - 5.4-7.2 Violated in 2 structures by 0.02 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 1.9-3.9 4.0=98, 3161/2.1=84, 3160/2.1=71, 401/4.1=48...(19) H VAL 88 - QG1 VAL 388 far 0 97 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 1.8-3.9 1169=99, 1165/2.1=69, 413/1159=64, 4.5/150=62...(14) H PHE 92 - QG1 VAL 388 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.3-3.8 1007=100, 294/4.0=76, 3.5/2694=65, 4.8/3146=65...(11) H GLU 76 + QG1 VAL 377 OK 36 100 75 48 3.5-5.3 305/1004=21, 1005/2779=17, 1011/2753=12, 294/2763=5...(6) 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 2 assignments used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 6.8-8.5 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 2 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.3-3.5 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 8.5-10.1 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 2 assignments used, quality = 0.96: H VAL 77 + HB VAL 77 OK 96 97 100 100 2.5-3.8 4.0=90, 1737/2.1=68, 2763/2.1=67, 295/4.4=47...(11) H VAL 77 - HB VAL 377 far 0 97 0 - 4.6-7.3 Violated in 1 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.34 A increased from 3.66 A): 0 out of 8 assignments used, quality = 0.00: QE MET 83 - HB VAL 77 poor 19 97 25 79 2.5-6.1 1647/4.4=50, 1645/7.3=20, 1643/8.8=11, 1642/9.0=11...(10) HB3 ARG 74 - HB VAL 77 poor 18 95 95 20 2.4-4.2 ~4198=20 HB3 ARG 74 - HB VAL 377 lone 4 95 25 19 3.7-6.1 1012/7.6=17, ~4198=2 HG2 ARG 78 - HB VAL 77 far 2 90 3 - 4.2-6.8 QE MET 83 - HB VAL 377 far 0 97 0 - 6.3-8.6 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 6.8-11.4 HG LEU 87 - HB VAL 77 far 0 73 0 - 9.4-13.8 QB LEU 84 - HB VAL 77 far 0 60 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + HB VAL 77 poor 20 100 20 - 3.3-5.5 HB3 ARG 78 + HB VAL 377 far 0 100 0 - 6.9-10.1 HG3 ARG 70 + HB VAL 377 far 0 100 0 - 7.7-12.6 HG3 ARG 70 + HB VAL 77 far 0 100 0 - 8.7-13.2 HB3 LYS 80 + HB VAL 77 far 0 71 0 - 9.3-12.3 Violated in 16 structures by 0.77 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 10 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HB VAL 77 - QG1 VAL 377 poor 18 81 23 - 1.9-4.6 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 4.4-7.1 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 5.3-6.7 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 7.8-9.8 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 7.8-9.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.8-11.7 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.2-12.1 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 9.5-11.5 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 11 assignments used, quality = 0.57: HG2 GLU 76 + QG1 VAL 77 OK 57 85 88 77 1.9-3.9 2754=27, 1005/1007=25, 1015/4.0=25, 1.8/2753=14...(8) HG2 GLU 76 - QG1 VAL 377 poor 17 85 38 55 2.2-4.6 ~4159=26, 2754=12, 2754/2.1=11, ~2753=10...(6) HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 5.8-9.2 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 6.9-10.1 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 7.1-9.7 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 8.3-10.6 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 8.7-9.7 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.8-10.1 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 9.1-12.4 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 9.2-11.5 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.4-11.4 Violated in 5 structures by 0.23 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.50 A increased from 5.16 A): 1 out of 1 assignment used, quality = 0.80: HG2 MET 83 + HB2 ARG 78 OK 80 97 83 100 3.0-5.7 2823/1.8=82, ~1645=78, ~2953=66, 3.3/277=44...(6) Violated in 7 structures by 0.04 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 2.6-4.0 3.5=100 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 7.9-10.1 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.7 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 5.7-7.5 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 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 1.9-3.2 1729/2.9=76, 2817/1.8=54, 2802/3.0=53, 1738/2831=47...(11) QG1 VAL 77 - HG3 ARG 78 far 10 99 10 - 3.8-5.6 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 5.6-8.8 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 7.7-11.2 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.1-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.2-3.6 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): 1 out of 2 assignments used, quality = 0.26: HA PRO 97 + HB3 GLU 53 OK 26 56 90 52 3.8-4.5 ~2085=35, ~1557=13, 1114/6.5=5, 1117/5.8=5 HA HIS 51 - HB3 GLU 53 far 0 58 0 - 7.6-8.0 Violated in 1 structures by 0.00 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 10 97 10 - 2.5-4.5 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 4.6-8.2 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 7.2-9.9 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.50 A increased from 5.30 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.7-5.5 2.1/2786=97, ~1729=73, 4.4/2831=67, 2774/2832=62...(9) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 7.5-11.6 Violated in 4 structures by 0.01 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 8.9-11.3 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 9.2-11.2 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 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 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 - 7.1-11.0 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 6 assignments used, quality = 0.95: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 45 97 50 94 2.2-5.2 1642/1.8=63, 1645/3.5=62, 1647/2837=27, 277/3.5=19...(7) HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 5.5-8.2 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 8.9-11.6 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 9.4-13.1 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.7-11.8 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 3 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.6-4.0 3.5=100 HG3 ARG 70 - HD3 ARG 378 far 0 100 0 - 9.6-13.9 Violated in 3 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 0 98 0 - 6.5-9.3 Violated in 20 structures by 3.36 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.95: QG2 VAL 77 + HD3 ARG 78 OK 95 97 98 100 3.1-4.8 1729/3.5=79, 2786/3.0=75, 2817/3.0=54, 1738/2837=48...(11) QG1 VAL 77 - HD3 ARG 78 far 2 99 3 - 4.5-7.0 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 7.1-10.1 QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 7.2-9.8 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 9.3-12.4 Violated in 3 structures by 0.02 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 2 out of 21 assignments used, quality = 0.65: QB GLU 67 + HD3 ARG 66 OK 43 48 90 100 2.2-6.5 2235/2.5=76, ~2456=50, ~949=49, ~953=45...(12) QB GLU 67 + HD2 ARG 66 OK 39 46 85 100 2.0-6.5 2235/2.5=76, ~2456=50, ~953=45, ~2434=42...(13) HB3 GLN 64 - HD2 ARG 66 poor 17 68 25 - 4.5-8.8 QB GLU 85 - HD3 ARG 366 poor 15 50 30 - 3.5-8.8 HG3 MET 83 - HD2 ARG 78 far 10 99 10 - 4.2-7.9 QB GLU 85 - HD2 ARG 366 far 1 48 3 - 4.6-8.6 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 5.1-8.3 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 5.3-10.1 QG GLU 90 - HD3 ARG 366 far 0 70 0 - 5.9-10.8 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.2-10.6 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 6.5-11.2 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.3-10.9 QB GLU 114 - HD3 ARG 366 far 0 34 0 - 7.5-12.9 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 7.7-11.0 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 8.4-12.9 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 9.4-12.6 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.4-12.6 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 9.6-13.3 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 9.7-12.6 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 9.9-14.0 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 9.9-14.5 Violated in 1 structures by 0.05 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 25 assignments used, quality = 0.97: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.5-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 65 97 73 92 2.4-4.4 1642=57, 1645/3.5=56, 1647/2835=23, 2797/1.8=22...(7) QB LEU 84 - HD3 ARG 366 poor 11 35 33 - 2.2-6.5 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 3.7-6.9 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 4.2-8.5 HG LEU 87 - HD2 ARG 366 far 0 43 0 - 4.6-8.1 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 4.8-11.2 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.8-8.7 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 6.1-11.5 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 7.1-10.3 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 7.2-10.3 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 8.2-13.0 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 8.2-10.5 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 8.5-11.2 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.6-11.6 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 8.9-16.3 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 9.1-12.4 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.3-15.4 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 9.4-11.8 QB ARG 48 - HD3 ARG 366 far 0 71 0 - 9.6-13.4 QE MET 83 - HD3 ARG 366 far 0 65 0 - 9.7-12.4 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 9.8-13.7 QB ARG 48 - HD2 ARG 366 far 0 68 0 - 9.9-14.0 QB ARG 48 - HD2 ARG 66 far 0 68 0 - 9.9-13.1 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 7.0-12.1 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 8.2-12.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 1 out of 17 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.6-3.7 3.5=100 QB ALA 63 - HD2 ARG 66 poor 19 54 35 - 2.8-6.2 QB ALA 63 - HD3 ARG 66 poor 13 57 23 - 3.1-5.9 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 4.4-10.3 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.9-10.3 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 5.2-9.6 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 6.1-10.6 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 8.9-13.3 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 9.3-12.8 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 9.4-13.2 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 9.6-15.1 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 9.8-15.3 Violated in 2 structures by 0.01 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 12 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-2.5 3.5=100 HG LEU 89 - HD3 ARG 366 far 6 41 15 - 2.0-9.3 HB3 LEU 87 - HD3 ARG 366 far 6 58 10 - 2.9-6.2 HB3 LEU 87 - HD2 ARG 366 far 6 56 10 - 3.0-5.6 HG LEU 89 - HD2 ARG 366 far 1 39 3 - 3.6-9.0 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 4.5-10.1 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 5.0-11.2 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 5.0-8.6 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 5.1-8.3 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 5.6-10.5 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 5.8-9.2 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.02 A increased from 4.47 A): 3 out of 19 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 88 97 90 100 3.9-5.3 2802/1.8=85, 1729/3.5=83, 2786/3.0=80, 2817/3.0=58...(13) QG1 VAL 88 + HD3 ARG 366 OK 53 65 83 100 1.7-6.1 4199/3.2=86, 2412/2.5=71, ~3144=62, ~4230=62...(15) QG1 VAL 88 + HD2 ARG 366 OK 50 62 80 100 1.8-5.7 4199/3.2=86, 2412/2.5=71, ~3144=62, ~4230=62...(16) QG1 VAL 77 - HD2 ARG 78 far 2 99 3 - 4.6-7.1 QG1 VAL 88 - HD3 ARG 66 far 2 65 3 - 4.7-9.2 QG1 VAL 88 - HD2 ARG 66 far 0 62 0 - 5.2-8.7 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 5.5-8.3 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 6.2-8.7 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 6.5-9.2 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 6.8-11.9 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 6.9-10.4 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.0-11.1 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 9.3-12.7 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 86 + HD2 ARG 78 far 0 98 0 - 5.5-9.3 QD1 LEU 86 + HD3 ARG 366 far 0 67 0 - 7.7-10.2 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 8.5-10.5 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 8.9-14.3 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 9.3-13.6 Violated in 20 structures by 1.68 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): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + HD3 ARG 78 far 0 89 0 - 7.5-10.1 HD3 PRO 40 + HD3 ARG 78 far 0 87 0 - 7.6-13.1 Violated in 20 structures by 3.19 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 10.0-11.0 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 5 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.5-9.5 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 8.9-11.2 HG3 ARG 70 - HG2 ARG 378 far 0 100 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.49 A increased from 3.99 A): 2 out of 11 assignments used, quality = 0.91: QG2 VAL 77 + HG2 ARG 78 OK 88 97 90 100 1.9-4.7 2786/1.8=83, 1729/2.9=82, 2802/3.0=58, 1738/4.9=49...(11) QG1 VAL 77 + HG2 ARG 78 OK 27 99 28 100 4.0-6.7 ~2786=57, ~1729=51, 2764/4.9=47, 2.1/1730=42...(12) QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 4.9-9.9 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.1-9.5 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 7.3-10.9 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 8.2-8.9 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 8.2-9.0 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 9.4-10.0 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 9.5-10.7 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 9.7-10.6 Violated in 4 structures by 0.01 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.3-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 6.3-6.6 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 7.5-12.2 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 7.6-12.0 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 2.5-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 378 far 0 100 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.9-9.0 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 1.7-2.8 1645=100, 1642/3.5=51, 1647/1026=49, 277/1.8=38...(13) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 12 78 15 - 3.8-6.7 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 6.4-9.4 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.7-10.5 QE MET 83 - HB3 ARG 378 far 0 100 0 - 9.3-11.2 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.50 A increased from 5.29 A): 1 out of 1 assignment used, quality = 0.44: HG2 MET 83 + HB3 ARG 78 OK 44 97 45 100 3.6-5.9 3.3/1645=99, 2780/1.8=82, 1.8/2953=72, ~277=33 Violated in 10 structures by 0.13 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.0 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.4-8.6 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 2.1-3.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.6-3.8 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 5.8-8.3 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.5-2.0 4.6=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; 4.98 A increased from 4.43 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.8-4.9 4.9=100 H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.0-10.5 H ARG 78 - HG2 ARG 378 far 0 100 0 - 9.6-14.3 Violated in 1 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 = 0.95: H SER 79 + HG2 ARG 78 OK 95 96 100 100 2.5-4.5 4.9=77, 1035/2.9=77, 3.6/272=70, 1030/3.0=50...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 8.2-9.8 Violated in 1 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 3.3-4.3 4.9=83, 1026/2.9=81, 1738/2786=61, ~272=57...(11) H LEU 84 - HG3 ARG 78 far 0 98 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.56: H VAL 77 + HG3 ARG 78 OK 56 93 60 100 4.7-5.8 295/2831=77, 1019/2.9=77, 4.0/2786=77, 2774/2792=62...(6) H VAL 77 - HG3 ARG 378 far 0 93 0 - 8.4-12.2 Violated in 17 structures by 0.15 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 3.7-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.65: H ARG 78 + HD2 ARG 78 OK 65 96 68 100 4.8-5.6 1026/3.5=87, 2831/3.0=83, 2837/1.8=81, 2.9/273=80...(11) H LEU 84 - HD3 ARG 366 far 3 67 5 - 5.6-9.2 H LEU 84 - HD2 ARG 78 far 0 98 0 - 7.3-9.9 H LEU 84 - HD2 ARG 366 far 0 64 0 - 7.3-9.9 H CYS 49 - HD2 ARG 66 far 0 62 0 - 9.7-13.1 Violated in 14 structures by 0.06 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 9 assignments used, quality = 0.00: H GLU 85 + HD3 ARG 366 poor 19 58 33 - 3.9-8.0 H GLU 85 + HD2 ARG 366 far 0 56 0 - 5.6-8.5 HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 6.1-10.7 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 6.4-10.4 H GLU 114 + HD3 ARG 366 far 0 39 0 - 6.4-11.5 H GLN 82 + HD2 ARG 78 far 0 99 0 - 6.5-9.2 H GLU 114 + HD2 ARG 366 far 0 37 0 - 7.1-11.6 H GLN 82 + HD3 ARG 366 far 0 68 0 - 8.4-11.9 H GLU 85 + HD2 ARG 78 far 0 90 0 - 9.2-11.9 Violated in 3 structures by 0.07 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.60: H ARG 78 + HD3 ARG 78 OK 60 96 63 100 5.1-5.7 1021=95, 1026/3.5=88, 2831/3.0=84, 2835/1.8=83...(11) H LEU 84 - HD3 ARG 78 far 0 98 0 - 8.6-11.2 Violated in 16 structures by 0.08 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 2.1-5.0 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(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 3 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.2-4.0 1035/3.5=87, 2830/3.0=86, 1030/1.8=85, 3.6/273=74...(11) H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.5-11.5 H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.9-10.0 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 3 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 9.3-11.2 HA GLN 71 - HB2 SER 379 far 0 71 0 - 9.7-12.2 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 4 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 8.1-9.6 HA GLN 71 - HA SER 379 far 0 71 0 - 8.4-10.0 HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.4-12.2 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 2.7-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.50 A increased from 5.42 A): 1 out of 1 assignment used, quality = 0.91: H GLU 81 + HB3 SER 79 OK 91 99 93 99 3.9-5.6 334/332=73, 344/3.0=45, 344/1.8=40, 1048/7.3=39...(10) Violated in 5 structures by 0.02 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 3.7=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 84 + HB3 LYS 80 OK 97 100 98 100 1.8-4.7 2860/1.8=84, 2861/3.0=74, 2853/3.3=62, 1046/1048=52...(7) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 5.4-9.7 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 8.4-11.4 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 9.0-11.0 QD1 LEU 65 - HB3 LYS 380 far 0 96 0 - 9.6-14.1 Violated in 2 structures by 0.02 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.3 3.3=100 QB LEU 84 - HB3 LYS 80 poor 19 98 23 86 2.4-5.2 2.3/2849=39, ~2860=31, ~2861=24, ~2853=20...(10) HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 3.8-8.1 QE MET 83 - HB3 LYS 80 far 0 98 0 - 5.5-7.5 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.2 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.85 A increased from 4.56 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 84 + QD LYS 80 OK 89 100 90 98 3.4-5.1 2860/289=67, 2849/3.3=63, 2861/741=57, 1046/2896=44...(6) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.3-10.1 QD1 LEU 87 - QD LYS 380 far 0 100 0 - 8.8-11.5 QD2 LEU 89 - QD LYS 80 far 0 100 0 - 10.0-12.0 Violated in 2 structures by 0.01 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.2 2.5=100 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.1-6.8 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 5.9-9.9 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 9.4-11.5 HG LEU 89 - HG3 LYS 80 far 0 96 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.6-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-2.7 3.6=100 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.5-4.7 4.8=100 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 8.2-12.5 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.47 A increased from 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.6-5.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 2.0-4.2 2849/1.8=75, 2697/2696=73, 2861/3.0=70, 2853/289=60...(8) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.1-9.2 QD1 LEU 87 - HB2 LYS 380 far 0 100 0 - 8.0-10.9 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 9.7-12.1 QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 84 + HA LYS 80 OK 99 100 100 99 1.7-3.3 2860/3.0=58, 2849/3.0=55, 3025/2904=46, 1046/3.6=45...(12) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 4.6-8.2 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 8.3-10.2 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 9.3-11.1 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 9.5-12.4 QD1 LEU 65 - HA LYS 380 far 0 96 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.3 2.5=100 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.2-9.2 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.4-9.6 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 6.4-11.5 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 = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.6-3.7 3.6=100 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.80 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.95: HB2 LYS 80 + HE3 LYS 80 OK 95 100 95 100 2.0-4.9 4.8=100 Violated in 1 structures by 0.01 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.36 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 3.2-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.5 289/2.5=92, 4.8=82, 1.8/2871=72, 3.0/285=59...(14) Violated in 1 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.3-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 5.0-7.4 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.9-8.2 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.4-9.3 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 6.9-11.0 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.75 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 3.5-4.7 4.8=97, 1.8/2868=85, ~289=71, 3.0/285=66...(13) HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.7-7.5 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 6.7-10.9 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 80 + HE3 LYS 80 far 9 63 15 - 3.6-5.5 HB3 ARG 78 + HE3 LYS 80 far 0 100 0 - 5.5-8.0 HG3 ARG 70 + HE3 LYS 380 far 0 100 0 - 5.7-11.1 Violated in 18 structures by 0.43 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.50 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.93: QB PRO 75 + HE3 LYS 80 OK 93 100 98 96 3.8-5.5 2696/4.8=80, 2879/2.5=53, 2874/1.8=52 Violated in 1 structures by 0.01 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.50 A increased from 5.02 A): 1 out of 3 assignments used, quality = 0.57: QB PRO 75 + HE2 LYS 80 OK 57 81 73 98 3.7-5.9 2879/2.5=84, 2696/2868=66, 2873/1.8=52, 8.6/1020=8 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.9-10.4 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 8.3-12.2 Violated in 6 structures by 0.06 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 3.2-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.91: HA SER 79 + HE3 LYS 80 OK 91 100 100 92 2.6-4.3 3.6/1037=55, 2877/1.8=55, 4.8/744=38, ~2877=15...(6) HB2 SER 79 - HE3 LYS 80 far 0 100 0 - 4.9-6.7 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 5.3-8.1 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.99: HA SER 79 + HE2 LYS 80 OK 98 100 100 98 1.9-2.9 2876/1.8=73, 3.6/1039=55, 4.8/285=41, 6.5/2868=28...(9) HB2 SER 79 + HE2 LYS 80 OK 46 100 50 92 3.6-5.5 4.5/1039=45, ~2876=42, 6.2/285=29, 7.3/2868=22...(9) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.3 3.3=100 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 4.5-9.0 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.4-8.4 HB3 LEU 68 - QD LYS 380 far 0 97 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.91 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.76: QB PRO 75 + QD LYS 80 OK 76 81 98 96 2.2-5.0 2696/289=74, 2874/2.5=60, 2697/2853=44, 2873/2.5=38 QB GLU 67 - QD LYS 380 far 0 96 0 - 5.9-9.6 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.0-9.6 QB PRO 75 - QD LYS 380 far 0 81 0 - 9.6-13.4 Violated in 2 structures by 0.02 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.4-9.9 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 8.3-12.5 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 9.1-11.5 Violated in 20 structures by 4.53 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 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 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.7-10.2 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-2.9 3.0=100 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 8.5-11.5 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 3.6-3.9 4.7=95, 1048/1.8=94, 1047/3.0=67, 334/4.0=58...(15) Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.0-3.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 + HG3 LYS 380 far 0 96 0 - 8.8-12.2 Violated in 20 structures by 6.43 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 68 + HG3 LYS 380 far 0 89 0 - 8.7-12.7 Violated in 20 structures by 5.55 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-2.4 1039=96, 1037/1.8=89, 1040/2.5=88, 2.9/285=81...(16) 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 1 assignment used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 3.5-4.9 2896/2.5=81, 1044=81, 1047/3.6=80, 3.6/285=75...(11) Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-4.0 1037=99, 1039/1.8=96, 1040/2.5=93, 3.6/2876=77...(10) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 2.8-4.4 1047/2.5=81, 1048/3.3=80, 5.3=79, 1049/3.3=78...(16) Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 2.4-3.5 5.1=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.8-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.8-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 2.9-4.0 350/3.6=64, 347/2905=60, 353/2904=57, 3.8/2991=44...(10) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.4-3.6 3025/2861=77, 353/2903=68, 337/3.6=58, 1078/2991=49...(11) H ARG 78 - HA LYS 80 far 0 65 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.6-4.1 335/3.6=83, 1060/3.0=66, 347/2903=64, 1061/3.7=60...(16) H GLU 85 - HA LYS 80 far 5 90 5 - 4.1-6.1 HE21 GLN 71 - HA LYS 380 far 0 99 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.6-3.8 3.8=100 HA GLU 81 - HG2 GLU 85 far 6 58 10 - 3.9-5.5 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.7-3.9 3.8=100 Violated in 1 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.98: H GLN 82 + HG2 GLU 81 OK 96 100 100 96 2.2-3.3 1058/1.8=65, 335/1052=46, 1062/2.9=42, 5.0=37...(9) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 1.8-3.2 1085=85, 3037/1.8=64, ~1389=31, ~325=22...(11) H GLN 82 - HG2 GLU 85 far 0 65 0 - 3.9-5.2 H GLU 85 - HG2 GLU 81 far 0 85 0 - 6.1-7.1 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 8.4-12.1 HE21 GLN 71 - HG2 GLU 385 far 0 61 0 - 8.9-12.8 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 2.0-2.5 1052=98, 1051/1.8=88, 1050/2.9=70, 2920/2.9=68...(11) H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.2-3.6 1052/1.8=91, 1051=83, 1050/2.9=75, 2920/2.9=72...(11) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.4-3.2 1058=99, 2911/1.8=60, 1062/2.9=59, 335/2913=53...(10) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.3-6.7 HE21 GLN 71 - HG3 GLU 381 far 0 97 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.9 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 3 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 56 97 78 74 3.3-4.4 355/2917=46, 356/2918=32, 385/5.4=30 HE21 GLN 71 - HA GLU 381 far 0 100 0 - 5.8-9.5 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.84: H LEU 84 + HA GLU 81 OK 84 100 90 93 3.3-5.1 337/3.0=58, 353/2918=54, 2904/5.4=36, 355/2916=25...(6) H ARG 78 - HA GLU 81 far 0 83 0 - 9.8-10.6 Violated in 3 structures by 0.04 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 90 100 100 3.6-4.8 338/3.6=82, 336/3.0=75, 353/2917=70, 2903/5.4=46...(6) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.12 A increased from 3.87 A): 2 out of 7 assignments used, quality = 0.94: H GLN 82 + HB3 GLU 81 OK 92 100 93 99 3.9-4.2 4.6=71, 1058/2.9=66, 335/2920=59, 2911/2.9=47...(10) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 3.6-4.1 4.2=92, 2922/1.8=87, 3817/3.0=53, 536/4.0=44...(10) H GLU 85 - HB3 GLU 81 far 0 85 0 - 5.7-6.8 HE21 GLN 71 - HB3 GLU 381 far 0 97 0 - 6.8-10.1 H LEU 118 - HB3 GLU 113 far 0 33 0 - 8.7-9.3 H GLN 82 - HB2 ARG 74 far 0 85 0 - 9.3-11.0 H GLU 85 - HB2 ARG 74 far 0 67 0 - 10.0-12.3 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 2 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.6 4.0=88, 1050/1.8=78, 1051/2.9=61, 1052/2.9=60...(12) H GLU 81 - HB2 ARG 74 far 0 85 0 - 9.8-11.7 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 4.0=87, 2920/1.8=74, 1051/2.9=61, 1052/2.9=60...(12) Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.41: H GLU 114 + HB2 GLU 113 OK 41 42 100 97 2.3-2.8 4.2=63, 3826/1.8=47, 3817/3.0=41, 4.9/3851=35...(11) H GLN 82 - HB2 GLU 81 far 0 100 0 - 3.8-4.2 H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.7-6.1 H GLU 114 - HB3 GLU 360 far 0 68 0 - 6.0-8.4 H LEU 118 - HB3 GLU 360 far 0 77 0 - 6.3-9.2 HE21 GLN 71 - HB2 GLU 381 far 0 97 0 - 7.9-11.1 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.4 5.4=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.79: H GLN 71 + HG3 GLN 71 OK 79 84 95 99 2.0-3.6 272=83, 2624/1.8=71, 275/2.5=64, 225/5.1=30...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 7.5-9.8 H ARG 74 - QG GLN 82 far 0 76 0 - 7.6-10.8 H ARG 74 - HG3 GLN 371 far 0 75 0 - 8.6-12.8 Violated in 3 structures by 0.02 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 3.0=100 H GLU 85 - HA GLN 82 far 0 99 0 - 4.1-4.7 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.6-5.8 H GLU 85 - HA LEU 89 far 0 79 0 - 6.8-8.1 H GLU 85 - HA GLN 371 far 0 56 0 - 7.5-10.3 H GLN 82 - HA GLN 371 far 0 49 0 - 8.2-10.4 H ALA 43 - HA GLN 71 far 0 58 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.5-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 72 76 100 95 1.8-3.5 3.0/305=66, 1056=61, 347/4.3=41, 335/7.1=14...(7) H GLU 85 - QG GLN 82 far 0 100 0 - 5.0-6.5 H ALA 43 - HG3 GLN 71 far 0 93 0 - 6.3-10.5 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.0-11.6 H GLN 82 - HG3 GLN 371 far 0 75 0 - 8.1-12.8 H ALA 42 - HG3 GLN 71 far 0 100 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 6.5-7.8 H SER 79 + HA GLN 371 far 0 59 0 - 8.4-11.2 Violated in 20 structures by 3.46 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 5.36 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.58: H SER 79 + QG GLN 82 OK 58 100 85 68 3.9-6.4 349/4.3=51, 1034/8.0=22, 326/1354=15 H SER 79 - HG3 GLN 371 far 0 100 0 - 9.4-14.3 Violated in 3 structures by 0.09 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.81: H PHE 92 + HA LEU 89 OK 81 82 100 99 4.0-4.7 4.0/1386=62, 406/3.6=61, 1169/5.8=45, 3158/5.4=41...(8) 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): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QE MET 83 far 0 100 0 - 4.1-5.4 QD2 LEU 73 + QE MET 383 far 0 100 0 - 5.5-6.5 Violated in 20 structures by 0.91 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QB LEU 84 far 9 95 10 - 2.9-5.9 QD2 LEU 73 + QB LEU 384 far 0 95 0 - 4.5-7.4 Violated in 17 structures by 0.84 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + QB LEU 84 far 0 99 0 - 4.7-7.6 QD1 LEU 73 + QB LEU 384 far 0 99 0 - 4.7-6.7 QD2 LEU 62 + QB LEU 84 far 0 96 0 - 8.0-10.3 QD2 LEU 62 + QB LEU 384 far 0 96 0 - 8.6-10.7 Violated in 19 structures by 0.97 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + HA LEU 84 far 3 39 8 - 2.9-6.5 QD1 LEU 73 + HA LEU 84 far 2 99 3 - 4.3-6.6 QD1 LEU 73 + HA LEU 384 far 0 99 0 - 4.7-6.1 QD2 LEU 62 + HA LEU 84 far 0 96 0 - 8.3-10.7 QD2 LEU 62 + HA LEU 384 far 0 96 0 - 8.9-11.1 Violated in 15 structures by 0.20 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 84 OK 99 99 100 100 2.2-4.4 1082/3.0=67, 3067/4.0=60, 1102/3017=51, 3133/3123=46...(10) QD2 LEU 73 + HA LEU 384 OK 65 99 70 93 4.6-6.3 4186/3123=79, 3134/3124=43, 3132/3128=32, 3067/3.8=14 Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 6.1-8.7 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 6 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.6-8.5 QB GLN 71 - HG2 MET 383 far 0 98 0 - 7.6-11.6 QB GLU 67 - HG2 MET 383 far 0 63 0 - 8.4-12.4 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.4-12.9 QB GLN 71 - HG2 MET 83 far 0 98 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-2.9 2.9=100 ?HB3 LEU 73 - HG2 MET 83 far 6 40 15 - 2.9-6.1 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 7.5-9.8 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 78 + HG2 MET 83 poor 17 85 20 - 3.6-5.9 ?HB3 LEU 73 + HG2 MET 83 poor 13 56 23 - 2.9-6.1 HG3 ARG 70 + HG2 MET 383 far 0 85 0 - 4.7-9.4 HG3 ARG 70 + HG2 MET 83 far 0 85 0 - 8.1-12.0 Violated in 7 structures by 0.12 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 13 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 ?HB3 LEU 73 - HG2 MET 83 far 3 26 13 - 2.9-6.1 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 4.6-10.4 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.8-8.3 QD LYS 80 - HG2 MET 83 far 0 63 0 - 4.9-10.0 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 5.3-9.1 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 5.3-7.9 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.5-6.9 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 7.5-12.0 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.3-12.5 QE MET 83 - HG2 MET 383 far 0 100 0 - 8.9-12.5 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.49 A increased from 4.88 A): 3 out of 8 assignments used, quality = 0.94: QD1 LEU 84 + HG2 MET 83 OK 62 100 63 100 3.8-6.6 3004/2.9=89, 3025/4.9=75, 1074/1068=48, 3067/2949=46...(10) ?HB3 LEU 73 + HG2 MET 83 OK 60 95 88 72 2.9-6.1 2954/1.8=32, 2962/2.9=31, 1932/2949=30, 2968/2.9=15 QD1 LEU 87 + HG2 MET 83 OK 59 100 60 99 3.5-7.5 3097/4.9=60, 1933/2961=57, 3123/6.3=53, 3133/2949=32...(12) QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 7.8-10.8 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 8.6-11.4 QD1 LEU 84 - HG2 MET 383 far 0 100 0 - 8.7-11.1 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.37: QD2 LEU 73 + HG2 MET 83 OK 37 100 38 100 4.3-6.3 2956/1.8=95, 2964/2.9=82, 2970/2.9=71, 3.1/2961=69...(20) QD2 LEU 73 - HG2 MET 383 far 0 100 0 - 6.0-8.6 Violated in 11 structures by 0.28 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 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 6.8-11.5 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-3.1 3.3=100 HG LEU 86 - HG3 MET 83 far 0 60 0 - 4.3-7.1 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.7-7.8 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.6-8.3 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 5.8-8.1 QB LEU 84 - HG3 MET 83 far 0 81 0 - 5.8-7.1 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 6.9-10.5 QE MET 83 - HG3 MET 383 far 0 100 0 - 8.9-11.6 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 9.9-14.0 QB LEU 84 - HG3 MET 383 far 0 81 0 - 10.0-14.1 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 5 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.3-9.6 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 5.37 A increased from 4.52 A): 1 out of 5 assignments used, quality = 0.81: HB3 ARG 78 + HG3 MET 83 OK 81 85 98 98 3.2-5.5 1645/3.3=81, 2823/1.8=67, ~2780=62, ~277=32 HG3 ARG 70 - HG3 MET 383 poor 17 85 20 - 4.3-8.9 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 7.0-12.1 Violated in 1 structures by 0.01 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.50 A increased from 4.77 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 84 + HG3 MET 83 OK 77 100 78 100 3.8-6.1 3004/2.9=90, 3025/4.9=75, 3067/2956=54, 6.2/2971=54...(11) ?HB3 LEU 73 + HG3 MET 83 OK 72 95 88 87 2.4-5.6 1918/2955=45, 1932/2956=32, 2948/1.8=32, 2962/2.9=31...(6) QD1 LEU 87 + HG3 MET 83 OK 72 100 73 100 3.1-7.2 3097/4.9=60, 1933/1898=59, 3123/6.3=54, 6.9/3056=41...(13) QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 7.2-10.3 QD1 LEU 84 - HG3 MET 383 far 0 100 0 - 7.5-11.0 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.50 A increased from 5.32 A): 2 out of 4 assignments used, quality = 0.85: QD1 LEU 73 + HG3 MET 83 OK 77 100 78 100 3.5-6.2 2.1/2956=92, 1928/751=72, 3.1/1898=67, ~2949=62...(20) ?HB3 LEU 73 + HG3 MET 83 OK 33 39 88 96 2.4-5.6 2972/2971=86, 2963/2.9=30, 2969/2.9=27, 755/751=16...(7) QD1 LEU 73 - HG3 MET 383 lone 3 100 23 11 4.4-7.2 242/1903=10 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.40: QD2 LEU 73 + HG3 MET 83 OK 40 100 40 100 3.9-6.2 2964/2.9=65, 2949/1.8=60, 2970/2.9=52, 3.1/1898=50...(21) QD2 LEU 73 - HG3 MET 383 far 0 100 0 - 5.5-8.0 Violated in 13 structures by 0.39 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 7.1-9.0 HG3 GLU 67 - HB3 MET 383 far 0 57 0 - 9.0-12.6 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 6 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLN 71 - HB3 MET 383 far 0 98 0 - 6.1-9.5 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.1-7.4 QB GLU 67 - HB3 MET 383 far 0 63 0 - 6.8-10.5 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.0-11.9 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 7.2-10.3 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 7.6-11.6 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 2.5-4.8 2961/2.9=89, 1898/2.9=86, 1894/2964=73, 1897/4.2=71...(6) QD2 LEU 87 + HB3 MET 83 OK 55 93 68 87 4.3-6.5 3124/6.1=46, 3134/2964=34, 2.1/2962=27, ~2968=21...(7) QD2 LEU 87 - HB3 MET 383 far 0 93 0 - 6.3-7.5 QD2 LEU 68 - HB3 MET 383 far 0 87 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.87: ?HB3 LEU 73 + HG2 MET 83 OK 87 100 88 100 2.9-6.1 1898/1.8=95, 1897/3.3=77, 1894/2949=68, 2960/2.9=60 QD2 LEU 87 - HG2 MET 83 far 0 93 0 - 5.7-8.8 QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 6.9-9.4 Violated in 5 structures by 0.09 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 9 assignments used, quality = 0.98: QD1 LEU 84 + HB3 MET 83 OK 84 100 85 99 2.1-5.0 3004/1.8=79, 3025/4.3=59, 3067/2964=35, 1074/3.8=32...(10) ?HB3 LEU 73 + HB3 MET 83 OK 66 95 90 77 2.5-4.8 1918/2963=39, 1932/2964=27, 2948/2.9=22, 2954/2.9=22 QD1 LEU 87 + HB3 MET 83 OK 59 100 63 94 2.1-5.7 3097/4.3=44, 3123/6.1=33, 3133/2964=25, 1933/2960=24...(12) QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.6-8.7 QD1 LEU 84 - HB3 MET 383 far 0 100 0 - 7.7-9.9 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 8.0-10.1 QD1 LEU 65 - HB3 MET 383 far 0 97 0 - 8.9-11.5 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.2-11.5 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 = 0.83: QD1 LEU 73 + HB3 MET 83 OK 74 99 75 100 3.9-5.2 2.1/2964=75, ~2970=45, ~2956=44, 1921/4.2=41...(18) ?HB3 LEU 73 + HB3 MET 83 OK 34 39 98 89 2.5-4.8 2972/3.0=76, 2969/1.8=25, 2955/2.9=22, 3115/2962=13 QD1 LEU 73 - HB3 MET 383 far 7 99 8 - 4.6-5.8 Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.3-4.3 2956/2.9=64, 2970/1.8=58, 2.1/2963=52, 2949/2.9=51...(19) QD2 LEU 73 - HB3 MET 383 far 0 99 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 far 6 40 15 - 2.4-5.8 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.3-8.7 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.0-7.3 QB GLN 71 - HB2 MET 383 far 0 98 0 - 6.3-9.2 QB GLU 67 - HB2 MET 383 far 0 63 0 - 7.0-11.0 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.5-12.4 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.4-4.4 3004=85, 3025/1078=72, 1074/3.8=35, 2861/2991=33...(11) QD1 LEU 87 + HB2 MET 83 OK 51 100 55 93 2.3-6.9 3097/4.3=47, 3123/6.1=36, 2962/1.8=23, 3133/2970=21...(12) ?HB3 LEU 73 + HB2 MET 83 OK 27 95 35 80 2.4-5.8 1918/2969=35, 2962/1.8=31, 2948/2.9=24, 1932/2970=24 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 6.4-9.8 QD1 LEU 84 - HB2 MET 383 far 0 100 0 - 8.0-10.9 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 8.5-10.3 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 8.9-12.3 QD1 LEU 65 - HB2 MET 383 far 0 97 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.50 A increased from 5.07 A): 2 out of 4 assignments used, quality = 0.81: QD1 LEU 73 + HB2 MET 83 OK 72 99 73 100 3.9-6.2 2.1/2970=79, ~2964=73, 2963/1.8=66, ~2956=59...(19) ?HB3 LEU 73 + HB2 MET 83 OK 32 39 85 97 2.4-5.8 2972/3.0=91, 2963/1.8=31, 2955/2.9=26, 3115/2968=14 QD1 LEU 73 - HB2 MET 383 lone 1 99 35 2 4.7-6.5 2955/3.0=2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 3.7-5.4 2964/1.8=93, 2956/2.9=83, 2949/2.9=71, 1082/1078=61...(19) QD2 LEU 73 - HB2 MET 383 far 7 100 8 - 5.4-7.6 Violated in 2 structures by 0.01 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.91: HG3 MET 83 + HA MET 83 OK 91 100 93 99 2.3-3.8 3.8=83, 2981/3.0=38, 3.3/4130=35, 3056/3062=32...(9) QB GLU 85 - HA MET 83 far 0 65 0 - 4.8-5.9 QB GLU 67 - HA MET 383 far 0 63 0 - 6.6-10.8 QG GLU 90 - HA MET 83 far 0 97 0 - 6.9-10.1 QB GLN 71 - HA MET 383 far 0 98 0 - 8.5-11.3 QB GLN 71 - HA MET 83 far 0 98 0 - 9.8-12.1 Violated in 2 structures by 0.03 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.49 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.23: ?HB3 LEU 73 + HA MET 83 OK 23 39 95 63 4.0-5.6 2963/3.0=30, 2969/3.0=28, 2955/2971=25 QD1 LEU 73 - HA MET 83 far 2 99 3 - 5.6-7.1 QD1 LEU 73 - HA MET 383 far 0 99 0 - 6.6-8.0 HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.3-11.7 Violated in 2 structures by 0.02 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HA MET 83 far 0 100 0 - 4.9-5.8 QD2 LEU 73 + HA MET 383 far 0 100 0 - 6.9-8.2 Violated in 20 structures by 1.34 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 1.11 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 86 + HA MET 83 OK 96 98 100 98 1.6-2.6 2.1/2976=84, 2.1/3062=73, 1098/382=52, 1090/6.9=19 ?HB3 LEU 73 - HA MET 83 far 12 100 13 - 4.0-5.6 QG1 VAL 77 - HA MET 83 far 0 100 0 - 6.2-9.0 QG2 VAL 77 - HA MET 83 far 0 95 0 - 7.3-9.4 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.2-10.6 QG1 VAL 77 - HA MET 383 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.23: HG LEU 86 + HA MET 83 OK 23 60 45 84 1.7-4.6 2.1/3062=56, 2.1/2975=52, 5.3/382=24 HB2 LEU 86 - HA MET 83 far 2 96 3 - 3.4-4.9 QE MET 83 - HA MET 83 far 0 100 0 - 3.9-4.7 QB LEU 84 - HA MET 83 far 0 81 0 - 5.0-5.7 HG2 ARG 78 - HA MET 83 far 0 99 0 - 7.6-9.9 HB3 ARG 74 - HA MET 83 far 0 81 0 - 8.0-10.2 QB ARG 48 - HA MET 83 far 0 99 0 - 10.0-12.5 Violated in 12 structures by 0.54 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.91: QE MET 83 + HB2 MET 83 OK 91 100 93 98 1.9-3.9 4124=95, 4130/3.0=39, 6.2/1078=19, ~2971=19...(6) HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.0-7.2 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.1-5.6 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.6-8.8 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 6.0-7.6 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 6.6-8.3 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 7.8-10.4 QE MET 83 - HB2 MET 383 far 0 100 0 - 9.3-11.2 QB LEU 84 - HB2 MET 383 far 0 81 0 - 9.9-13.8 Violated in 4 structures by 0.03 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 3.7-5.1 4.9=100 H ARG 78 - HG3 MET 83 far 6 85 8 - 4.7-7.4 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.8-4.6 1068/1.8=89, 3.0/2971=83, 5.0=78, 353/4.9=56...(11) Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 1 out of 3 assignments used, quality = 0.31: H GLN 82 + HG2 MET 83 OK 31 92 35 95 3.9-6.3 347/1068=89, 1056/7.4=36, 8.1=32 H GLU 85 - HG2 MET 83 far 5 99 5 - 5.5-6.9 HE21 GLN 71 - HG2 MET 383 far 0 100 0 - 9.4-14.1 Violated in 15 structures by 0.35 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.03 A increased from 4.74 A): 2 out of 2 assignments used, quality = 0.98: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.8-4.8 4.9=100 H ARG 78 + HG2 MET 83 OK 23 97 25 95 4.6-8.0 1647/3.3=81, 1026/2823=52, 4.1/2780=49 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG2 MET 83 OK 97 100 98 100 2.0-4.2 1068=100, 2981/1.8=60, ~2971=45, 348/4.9=44...(10) Violated in 3 structures by 0.01 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.1-3.7 4.3=96, 1078/1.8=91, 353/3.8=61, 1082/2964=30...(13) H ARG 78 - HB3 MET 83 far 0 97 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.6-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.2-3.5 4.3=98, 2985/1.8=75, 348/3.8=64, 3025/3004=47...(14) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.88: HA LYS 80 + HB3 MET 83 OK 68 100 73 94 2.7-5.1 2991/1.8=55, 2903/3.8=50, 2904/4.3=43, 2861/6.6=28...(6) HA LEU 84 + HB3 MET 83 OK 63 71 90 98 3.7-4.8 3.0/2985=70, ~1078=57, ~2987=48, 6.1=42...(9) HA ARG 66 - HB3 MET 383 far 0 96 0 - 7.5-9.5 HA ARG 66 - HB3 MET 83 far 0 96 0 - 9.1-11.1 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 4 assignments used, quality = 0.92: HA LYS 80 + HB2 MET 83 OK 87 100 93 94 2.0-4.9 2903/3.8=50, 2904/1078=47, 2861/3004=44, 2990/1.8=41...(6) HA LEU 84 + HB2 MET 83 OK 37 71 53 99 3.8-4.9 3.0/1078=79, ~2985=48, 4.0/3004=48, 6.1=42...(8) HA ARG 66 - HB2 MET 383 far 0 96 0 - 7.8-10.5 HA ARG 66 - HB2 MET 83 far 0 96 0 - 10.0-12.5 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 9 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 0 100 0 - 3.3-7.1 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 5.5-10.1 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 6.2-11.5 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 6.7-9.3 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 9.0-12.3 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + HG LEU 384 far 2 100 3 - 3.4-7.1 QD1 LEU 73 + HG LEU 84 far 0 100 0 - 4.7-8.0 QD2 LEU 62 + HG LEU 84 far 0 99 0 - 9.6-13.4 QD2 LEU 62 + HG LEU 384 far 0 99 0 - 9.8-13.5 Violated in 20 structures by 1.45 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 13 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 HG2 ARG 70 + QD1 LEU 384 OK 34 92 53 71 1.5-3.7 3.0/4315=32, 2574=19, 1.8/2572=16, 2.5/2573=13...(9) QE MET 83 - QD1 LEU 84 far 0 93 0 - 3.3-6.0 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.4-5.1 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 6.2-10.3 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 6.6-10.1 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 6.7-10.0 QE MET 83 - QD1 LEU 384 far 0 93 0 - 6.7-8.7 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 7.1-8.8 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 8.7-11.1 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 11 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 - 2.8-5.6 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.0-8.4 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.6-8.7 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 5.7-8.7 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 6.3-8.4 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 8.7-11.1 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 8.7-12.4 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.8-10.7 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 9.0-12.3 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + QD1 LEU 384 far 0 98 0 - 3.4-4.1 HA ARG 70 + QD1 LEU 84 far 0 98 0 - 4.7-7.9 Violated in 20 structures by 0.69 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + QD1 LEU 84 far 2 100 3 - 2.6-5.8 QD1 LEU 73 + QD1 LEU 384 far 2 100 3 - 2.8-4.5 QD2 LEU 62 + QD1 LEU 84 far 0 99 0 - 8.6-10.7 QD2 LEU 62 + QD1 LEU 384 far 0 99 0 - 8.8-10.8 Violated in 19 structures by 0.89 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 86 + QB LEU 84 far 0 100 0 - 4.2-5.2 QG1 VAL 88 + QB LEU 84 far 0 95 0 - 5.3-8.3 QG1 VAL 77 + QB LEU 84 far 0 98 0 - 7.1-9.7 QD2 LEU 86 + QB LEU 384 far 0 100 0 - 7.6-9.8 QG2 VAL 77 + QB LEU 84 far 0 99 0 - 8.1-10.9 QG1 VAL 77 + QB LEU 384 far 0 98 0 - 8.6-10.9 QG1 VAL 88 + QB LEU 384 far 0 95 0 - 9.0-10.7 QG2 VAL 77 + QB LEU 384 far 0 99 0 - 9.9-12.1 Violated in 20 structures by 0.97 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 89 + QB LEU 84 far 0 89 0 - 4.4-7.0 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.6-7.7 HB3 LEU 65 + QB LEU 384 far 0 100 0 - 7.7-9.7 HB3 LEU 65 + QB LEU 84 far 0 100 0 - 9.4-12.3 Violated in 20 structures by 1.81 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HB2 MET 83 + QB LEU 84 far 2 76 3 - 4.1-5.6 HG3 GLU 81 + QB LEU 84 far 0 76 0 - 5.4-7.3 HG3 GLU 113 + QB LEU 84 far 0 65 0 - 7.2-9.4 HB2 MET 83 + QB LEU 384 far 0 76 0 - 9.9-13.8 HB VAL 77 + QB LEU 84 far 0 99 0 - 10.0-13.4 Violated in 19 structures by 0.71 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.42 A increased from 4.16 A): 1 out of 5 assignments used, quality = 0.70: HB2 LEU 87 + QB LEU 84 OK 70 81 88 99 3.5-4.7 4.0/3011=46, ~3123=40, 3131/2.5=38, 4.2/3015=37...(16) HG2 GLU 67 - QB LEU 384 far 10 68 15 - 4.0-7.5 HB VAL 88 - QB LEU 84 far 0 71 0 - 5.7-9.1 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 9.3-11.3 HB VAL 88 - QB LEU 384 far 0 71 0 - 9.8-12.0 Violated in 4 structures by 0.03 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 0 out of 6 assignments used, quality = 0.00: HG2 MET 83 + QD1 LEU 84 far 7 100 8 - 3.8-6.6 HB2 CYS 69 + QD1 LEU 384 far 0 97 0 - 5.1-7.7 HB2 CYS 69 + QD1 LEU 84 far 0 97 0 - 7.6-10.4 HG2 MET 83 + QD1 LEU 384 far 0 100 0 - 8.7-11.1 HD3 ARG 44 + QD1 LEU 84 far 0 87 0 - 9.6-12.4 HD3 ARG 44 + QD1 LEU 384 far 0 87 0 - 9.8-12.4 Violated in 20 structures by 1.20 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 4.7-8.8 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 6.3-9.1 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 8.1-11.9 Violated in 20 structures by 2.15 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 4.25 A increased from 3.40 A): 1 out of 6 assignments used, quality = 0.75: HB2 MET 83 + QD1 LEU 84 OK 75 85 90 98 2.4-4.4 1078/3025=70, 2968=41, 3.8/1074=32, 1.8/2962=30...(11) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 6.1-7.5 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 6.8-10.1 HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 8.0-10.9 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 8.1-11.5 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 8.9-11.2 Violated in 1 structures by 0.01 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 0 out of 3 assignments used, quality = 0.00: HG2 MET 83 + QB LEU 84 far 0 87 0 - 5.5-6.9 HB2 CYS 69 + QB LEU 384 far 0 73 0 - 6.2-8.3 HB2 CYS 69 + QB LEU 84 far 0 73 0 - 7.8-11.0 Violated in 20 structures by 0.91 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.27 A increased from 3.59 A): 1 out of 5 assignments used, quality = 0.56: HA GLN 71 + QD1 LEU 384 OK 56 68 93 90 1.9-4.5 2.9/4322=64, 2594/2572=27, 4.9/2573=22, 7.6/4315=18...(9) HD2 PRO 75 - QD1 LEU 84 far 15 100 15 - 3.5-6.6 HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.8-8.2 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.1-8.1 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 7.8-11.0 Violated in 2 structures by 0.03 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.44 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 75 + QD1 LEU 84 OK 98 99 100 100 1.9-4.5 2695=95, 2.2/2697=80, 3.6/2680=63, 3.5/1008=42...(8) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 7.5-10.8 Violated in 1 structures by 0.00 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.30: HA GLU 67 + QB LEU 384 OK 30 93 98 34 1.5-4.3 196/4249=27, ~957=8 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.5-7.2 HA GLU 76 - QB LEU 84 far 0 100 0 - 8.3-10.9 Violated in 1 structures by 0.00 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H LEU 86 + QB LEU 84 far 0 99 0 - 4.1-5.1 HZ PHE 47 + QB LEU 84 far 0 90 0 - 8.2-9.9 HD1 TRP 72 + QB LEU 384 far 0 85 0 - 9.3-12.1 HZ PHE 47 + QB LEU 384 far 0 90 0 - 9.4-11.4 Violated in 20 structures by 0.77 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.94: H LEU 87 + QB LEU 84 OK 94 97 98 100 4.1-4.9 3017/2.5=79, 357/1087=64, 4.0/3001=62, 364/3015=50...(11) H LEU 87 - QB LEU 384 far 0 97 0 - 9.9-12.3 Violated in 1 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.2-3.1 1087=93, 354/3.1=63, 3021/2.5=32, 3024/2.3=30...(13) HE21 GLN 71 - QB LEU 384 far 0 97 0 - 3.9-6.3 H GLN 82 - QB LEU 84 far 0 73 0 - 3.9-6.0 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.9 3.1=100 H ARG 78 - QB LEU 84 far 0 68 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.97 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 3.8-4.9 353/3.1=90, 356/1087=65, 6.2=51, 1074/2.3=49...(9) Violated in 1 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.26: H VAL 88 + QB LEU 84 OK 26 93 28 100 4.7-6.4 3020/2.5=74, 364/3011=72, 4.2/3001=72, 3045/5.3=47...(7) Violated in 14 structures by 0.35 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.6-5.0 383=86, 358/3.6=84, 361/3.0=70, 363/3017=62...(16) HZ PHE 47 - HA LEU 84 far 0 73 0 - 7.3-9.2 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 9.0-11.3 HZ PHE 47 - HA LEU 384 far 0 73 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.84: H LEU 87 + HA LEU 84 OK 84 85 100 99 3.0-3.9 3011/2.5=56, 1104/3123=54, 357/3.6=49, 3091/3124=47...(12) 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 3.4-3.6 3.6=100 HE21 GLN 71 - HA LEU 384 far 0 97 0 - 5.8-8.2 H GLN 82 - HA LEU 84 far 0 73 0 - 6.2-7.2 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 2.6-2.7 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.50 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.70: H VAL 88 + HA LEU 84 OK 70 93 75 100 3.9-5.8 3098/3123=79, 3015/2.5=74, 3093/3124=74, 364/3017=70...(8) Violated in 8 structures by 0.08 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 5.18 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.95: H GLU 85 + HG LEU 84 OK 95 97 98 100 3.0-5.2 1087/2.5=97, 354/3022=82, 5.5=82, 3024/2.1=61...(6) HE21 GLN 71 - HG LEU 384 poor 5 85 28 23 3.4-8.2 3024/2.1=23 Violated in 2 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 4.00 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.94: H LEU 84 + HG LEU 84 OK 94 100 95 100 1.3-4.1 3025/2.1=85, 1079/2.5=80, 5.3=44, 354/3021=36...(11) H ARG 78 - HG LEU 84 far 0 68 0 - 6.6-10.3 Violated in 1 structures by 0.01 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 0 out of 5 assignments used, quality = 0.00: H LEU 86 + QD1 LEU 84 far 2 93 3 - 4.7-6.3 HD1 TRP 72 + QD1 LEU 384 far 0 65 0 - 7.9-9.7 HZ PHE 47 + QD1 LEU 384 far 0 73 0 - 8.3-10.6 HZ PHE 47 + QD1 LEU 84 far 0 73 0 - 8.5-10.3 HD1 TRP 72 + QD1 LEU 84 far 0 65 0 - 8.5-11.4 Violated in 20 structures by 0.88 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.84 A increased from 4.08 A): 2 out of 3 assignments used, quality = 0.98: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.8-4.8 1087/2.3=96, 354/3025=85, 5.2=80, 3021/2.1=65...(14) HE21 GLN 71 + QD1 LEU 384 OK 36 85 63 68 2.3-6.4 5.5/3006=45, 6.6/4322=34, 8.5/2573=9, 3021/2.1=4 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + QD1 LEU 84 OK 99 100 100 99 1.6-3.1 1080=67, 1079/2.3=65, 3022/2.1=49, 3.0/816=41...(15) H ARG 78 - QD1 LEU 84 far 0 68 0 - 4.7-7.2 H ARG 78 - QD1 LEU 384 far 0 68 0 - 9.1-12.0 H LEU 84 - QD1 LEU 384 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.86: H GLN 71 + QD1 LEU 384 OK 86 93 95 97 2.0-4.5 277=65, 2.9/3006=61, 6.3/4315=29, 4.0/2573=27...(9) H ARG 74 - QD1 LEU 84 far 0 63 0 - 4.4-7.5 H ARG 74 - QD1 LEU 384 far 0 63 0 - 4.6-7.8 H GLN 71 - QD1 LEU 84 far 0 93 0 - 7.4-10.7 Violated in 2 structures by 0.02 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 384 far 0 87 0 - 5.8-8.1 H LEU 65 + QD1 LEU 384 far 0 60 0 - 7.5-10.5 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 9.7-13.4 Violated in 20 structures by 2.04 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 6.1-7.5 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 7.7-11.5 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 8.4-10.8 Violated in 20 structures by 2.37 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 4.4-7.1 QD1 LEU 87 + HG2 GLU 85 far 0 58 0 - 4.9-8.4 QD1 LEU 84 + HG2 GLU 85 far 0 58 0 - 5.1-6.8 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 5.6-7.0 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 8.0-11.7 QD1 LEU 65 + HG2 GLU 385 far 0 65 0 - 9.1-12.7 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 9.3-11.3 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 9.4-12.7 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 9.9-11.9 Violated in 20 structures by 0.56 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.54 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.59: QD2 LEU 86 + HG3 GLU 85 OK 59 68 90 96 3.5-4.6 2.1/3057=63, 3031/1.8=56, 1090/3037=30, 6.6/1389=30...(8) QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 6.2-9.2 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 9.7-12.6 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 9.7-11.8 Violated in 3 structures by 0.01 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.44 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.66: QD2 LEU 86 + HG2 GLU 85 OK 66 68 98 100 3.8-5.4 3030/1.8=97, ~3057=67, 1090/1085=44, 1098/5.8=42...(7) QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 6.9-10.1 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 8.0-9.0 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 9.1-11.4 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HA GLU 85 far 2 90 3 - 3.7-7.4 QG1 VAL 88 + HA GLU 385 far 0 90 0 - 9.2-11.6 QD1 LEU 93 + HA GLU 85 far 0 96 0 - 9.3-11.7 Violated in 20 structures by 2.13 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 88 + QB GLU 85 far 2 90 3 - 4.7-8.0 QD1 LEU 93 + QB GLU 85 far 0 96 0 - 8.4-10.4 QG1 VAL 77 + QB GLU 85 far 0 83 0 - 9.6-12.2 QG1 VAL 88 + QB GLU 385 far 0 90 0 - 9.8-12.0 Violated in 20 structures by 1.78 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.12 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.21: HB2 SER 79 + HG2 GLU 81 OK 21 52 90 46 2.8-5.4 342/5.0=23, 344/4.9=19, 331/7.3=13 HA SER 79 - HG2 GLU 81 poor 18 52 85 41 4.3-5.7 344/4.9=24, 342/5.0=22 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 6.2-8.3 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.9-9.3 Violated in 4 structures by 0.06 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 - 7.2-9.0 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.2-10.5 Violated in 20 structures by 2.81 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 - 9.8-12.1 Violated in 20 structures by 6.59 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.81: H GLU 85 + HG3 GLU 85 OK 81 83 100 98 1.7-3.8 1085/1.8=76, 3.0/1389=59, 5.2=43, 358/5.8=24...(12) H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.2-6.7 H GLU 114 - HG3 GLU 85 far 0 76 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 93 96 100 98 1.8-3.2 1085=75, 3037/1.8=62, ~1389=31, ~325=22...(11) H GLN 82 + HG2 GLU 81 OK 57 60 100 95 2.2-3.3 1058/1.8=63, 1062/2.9=41, 5.0=37, 335/4.9=31...(11) H GLN 82 - HG2 GLU 85 far 0 97 0 - 3.9-5.2 H GLU 85 - HG2 GLU 81 far 0 58 0 - 6.1-7.1 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 8.4-12.1 HE21 GLN 71 - HG2 GLU 385 far 0 100 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 8.0-9.7 Violated in 20 structures by 4.73 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.2-2.8 3.3=100 H GLN 82 - QB GLU 85 far 0 100 0 - 4.0-6.3 HE21 GLN 71 - QB GLU 385 far 0 87 0 - 7.3-10.5 H GLU 114 - QB GLU 85 far 0 90 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 + QB GLU 85 far 0 100 0 - 6.4-8.9 H GLY 110 + QB GLU 85 far 0 99 0 - 9.5-11.2 Violated in 20 structures by 3.04 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.8-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.3-7.8 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 7.5-10.8 H GLU 114 - HA GLU 85 far 0 76 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 5.06 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.86: H VAL 88 + HA GLU 85 OK 86 100 90 96 3.7-5.4 362/3.6=55, 369/6.6=40, 3015/5.3=39, 3020/5.4=37...(9) Violated in 4 structures by 0.06 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.3-2.9 2.9=100 HB3 LEU 89 + HA LEU 86 OK 23 100 25 91 1.9-4.5 1886=52, 1.8/1888=36, 1146/408=33, 1131/3088=30...(8) HB3 LEU 65 - HA LEU 86 far 0 89 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.3-9.0 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 8.0-12.0 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.30: QD1 LEU 87 + QD2 LEU 86 OK 30 99 58 53 1.7-3.4 3.1/3052=21, 1104/1105=14, 3123/8.8=10, 4271/4187=10...(8) ?HB3 LEU 73 - QD2 LEU 86 lone 2 96 55 4 2.0-3.3 205/3078=4 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.5-5.3 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 5.4-7.4 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.5-7.3 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.2-7.4 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 6.5-8.1 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 6.6-9.0 Violated in 10 structures by 0.32 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 15 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 21 54 45 84 1.9-4.7 1.8/4036=29, 2.5/3546=19, 4038=19, ~4007=17...(14) HB ILE 100 - QD2 LEU 122 far 10 77 13 - 2.3-6.4 HG LEU 87 - QD2 LEU 86 far 5 100 5 - 2.8-4.0 HG2 ARG 123 - QD2 LEU 122 far 0 72 0 - 3.2-8.0 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 3.4-8.7 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.8-6.5 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.6-8.3 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 6.7-8.6 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 6.8-7.9 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.9-8.8 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 7.6-8.9 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 8.0-11.3 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 8.0-10.6 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.5-9.6 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 9 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 lone 7 84 100 9 2.0-3.3 3169/3049=9 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.7-6.2 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.4-8.5 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.0-11.2 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 9.0-10.8 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.7-11.3 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.65: HB2 LEU 87 + QD2 LEU 86 OK 65 78 90 93 3.2-3.9 3.1/3049=73, 1110/1105=40, 3105/3077=26, 6.1/339=21...(7) QG GLU 125 - QD2 LEU 122 far 8 78 10 - 3.5-8.3 HB2 PRO 126 - QD2 LEU 122 far 2 76 3 - 2.4-11.0 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 4.5-8.1 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 5.5-9.7 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 6.5-7.8 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 8.2-9.4 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 8.5-10.6 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 9.5-11.2 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 10.0-11.3 Violated in 4 structures by 0.04 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-2.6 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 far 2 84 3 - 3.3-5.0 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.6-7.4 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 7.6-10.0 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 11 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 5.3-6.7 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 6.2-8.3 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.2-8.6 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.2-9.0 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.3-9.9 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 7.5-9.7 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 9.0-10.4 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 9.3-10.4 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 9.4-13.3 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 13 assignments used, quality = 0.92: HB2 LEU 86 + QD1 LEU 86 OK 92 99 100 93 2.1-2.6 3.1=81, 3.9/1099=20, ~339=17, 4.6/3082=15...(8) QE MET 83 - QD1 LEU 86 far 0 100 0 - 3.8-5.1 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 5.7-9.5 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.8-7.1 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 6.2-8.3 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.2-9.0 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.7-9.6 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 7.5-9.7 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.8-10.8 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 8.7-11.3 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 9.4-12.1 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.40 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.64: HG3 MET 83 + QD1 LEU 86 OK 64 99 85 76 2.1-5.1 3.8/3062=63, 1.8/3058=27, 2954/6.9=7, 2954/8.6=5 QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.1-7.6 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 6.4-9.4 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 7.4-10.1 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 9.0-11.8 Violated in 5 structures by 0.17 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 5.05 A increased from 4.04 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 85 + QD1 LEU 86 OK 97 100 98 99 3.2-5.1 3030/2.1=87, ~3031=53, 5.8/1099=44, 1389/6.6=39...(8) HG2 PRO 40 - QD1 LEU 86 far 17 98 18 - 4.4-6.8 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.4-7.5 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 8.7-11.3 Violated in 2 structures by 0.01 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 5.16 A increased from 4.59 A): 2 out of 4 assignments used, quality = 0.90: HD3 ARG 44 + QD1 LEU 86 OK 73 97 90 84 2.7-5.3 ~1818=52, 1836/260=43, 1832/225=29, 1833/194=15 HG2 MET 83 + QD1 LEU 86 OK 64 73 88 99 1.9-5.7 1.8/3056=95, 3.8/3062=80, 2948/6.9=7, 2948/8.6=5 HB2 CYS 69 - QD1 LEU 86 far 2 87 3 - 5.2-7.6 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HB3 TRP 72 + QD1 LEU 86 far 10 97 10 - 3.7-6.3 QB PRO 40 + QD1 LEU 86 far 2 90 3 - 3.7-5.6 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 4.7-7.3 HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 6.5-9.3 Violated in 13 structures by 0.36 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: HA CYS 69 + QD1 LEU 86 far 0 65 0 - 4.6-6.8 HD2 ARG 78 + QD1 LEU 86 far 0 68 0 - 5.5-9.3 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 8.5-10.7 HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 8.5-10.5 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 9.3-13.6 Violated in 20 structures by 1.37 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 4.34 A increased from 3.65 A): 1 out of 4 assignments used, quality = 0.78: HA LEU 73 + QD1 LEU 86 OK 78 100 83 95 2.8-4.7 2650=91, 4008/2.1=21, 7.3/225=19, 8.8/260=11...(6) HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 5.1-9.1 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 7.2-11.4 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 9.2-11.2 Violated in 5 structures by 0.12 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.85: HA MET 83 + QD1 LEU 86 OK 85 90 100 94 1.9-3.3 2976/2.1=65, 2975/2.1=53, 3.8/3056=36, 382/1099=33 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.6-7.7 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 5.7-10.6 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.8-7.9 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 6.8-10.5 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 8.7-11.6 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.4-13.4 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 9.7-13.5 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 6 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 5.6-7.5 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.5-9.4 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.8-10.1 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 8.7-11.6 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HB3 LEU 86 far 0 83 0 - 5.7-7.4 QD2 LEU 73 + HB3 LEU 386 far 0 83 0 - 7.6-9.6 Violated in 20 structures by 2.16 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HG LEU 86 far 0 100 0 - 5.1-6.0 QD2 LEU 73 + HG LEU 386 far 0 100 0 - 6.9-8.4 Violated in 20 structures by 1.12 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 4.34 A increased from 3.47 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 73 + QD1 LEU 84 OK 81 100 85 96 1.7-4.5 1082/3025=41, 1930/4312=30, 2970/3004=30, 2964/6.6=24...(12) QD2 LEU 73 - QD1 LEU 384 poor 18 100 40 45 3.5-5.5 2941/3.8=16, 8.4/3006=14, 4187/8.7=12, 1782/2574=8 Violated in 2 structures by 0.01 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QD1 LEU 86 far 0 100 0 - 4.8-5.7 QD2 LEU 73 + QD1 LEU 386 far 0 100 0 - 6.5-7.5 Violated in 20 structures by 2.22 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 4.1-6.7 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 7.8-10.9 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-3.5 3.9=100 HZ PHE 47 - HB3 LEU 86 far 2 95 3 - 3.9-7.3 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 5.2-8.4 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 5.09 A increased from 4.79 A): 2 out of 4 assignments used, quality = 0.83: HZ2 TRP 72 + HB3 LEU 86 OK 74 78 95 100 1.9-5.2 191=78, 194/3.1=64, 193/3.1=63, 2.8/255=62...(16) HH2 TRP 72 + HB3 LEU 86 OK 34 97 35 100 3.4-6.5 2.5/191=93, ~194=51, ~193=50, ~138=45...(16) QE PHE 47 - HB3 LEU 86 poor 20 87 38 61 2.8-7.0 3164/8.4=21, 3074/1.8=20, 3154/8.9=17, 2762/8.4=11...(8) H GLU 67 - HB3 LEU 386 far 0 100 0 - 8.2-11.5 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 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 3.0-3.6 3.9=100 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 4.5-6.6 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 5.0-8.2 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 3 out of 4 assignments used, quality = 0.97: HZ2 TRP 72 + HB2 LEU 86 OK 93 93 100 100 1.9-4.7 191/1.8=91, 194/3.1=75, 193/3.1=74, 138/2.9=62...(18) QE PHE 47 + HB2 LEU 86 OK 42 97 65 66 3.3-6.0 3164/8.4=21, 1838/1818=20, 3154/8.9=17, 2762/8.4=12...(9) HH2 TRP 72 + HB2 LEU 86 OK 34 85 40 100 3.4-6.2 ~191=68, ~194=49, ~193=48, ~138=43...(17) H GLU 67 - HB2 LEU 386 far 0 98 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.40 A increased from 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.5-4.4 3077/2.1=89, 1096/3.0=76, 1099/2.1=72, 359/3076=58...(14) HZ PHE 47 - HG LEU 86 poor 11 95 25 47 3.8-7.2 370/8.9=12, 3103/7.9=11, 294/9.0=11, ~3074=9...(7) HD1 TRP 72 - HG LEU 86 far 0 90 0 - 4.5-7.7 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 3.1-4.1 1105/2.1=82, 3082/2.1=64, 3083/3.0=64, 359/3075=54...(12) Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.7-3.1 1098=98, 3.0/339=54, 1096/3.1=53, 1099/2.1=49...(17) HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 4.0-5.6 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 4.3-5.3 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 3 out of 9 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 1.7-3.2 193=85, 194/2.1=66, 191/3.1=57, 2.8/259=54...(16) HH2 TRP 72 + QD2 LEU 86 OK 84 85 100 99 1.9-2.8 2.5/193=64, ~194=41, 205/3049=36, 5.0/259=34...(16) H ARG 103 + QD2 LEU 122 OK 24 54 50 89 2.8-5.3 3994/2.1=47, 3562/4036=31, 4.0/3556=27, 3560/3546=24...(8) QE PHE 47 - QD2 LEU 86 far 7 97 8 - 3.5-5.3 H ILE 100 - QD2 LEU 122 far 2 63 3 - 4.1-8.1 H GLU 67 - QD2 LEU 386 far 0 98 0 - 6.9-9.1 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 8.5-9.7 H GLU 67 - QD2 LEU 86 far 0 98 0 - 8.7-9.9 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 6 assignments used, quality = 0.00: H ARG 124 + QD2 LEU 122 far 8 78 10 - 2.0-6.2 H LEU 73 + QD2 LEU 86 far 0 97 0 - 4.3-5.8 H ARG 108 + QD2 LEU 122 far 0 68 0 - 6.6-8.8 H ARG 78 + QD2 LEU 86 far 0 73 0 - 7.7-8.9 H LEU 73 + QD2 LEU 386 far 0 97 0 - 8.4-9.5 H CYS 49 + QD2 LEU 86 far 0 71 0 - 9.7-11.2 Violated in 19 structures by 0.85 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.44 A increased from 3.74 A): 2 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.2-4.3 1099=97, 3077/2.1=90, 1096/3.1=75, 3.9/3055=74...(17) HD1 TRP 72 + QD1 LEU 86 OK 66 90 75 98 2.8-5.0 225=64, 2.6/260=61, ~259=44, 5.0/3081=33...(8) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.0-6.7 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 2.6-4.2 193/2.1=83, 191/3.1=74, 194=69, 2.8/260=63...(18) QE PHE 47 - QD1 LEU 86 poor 17 95 33 56 3.8-5.9 316/7.2=23, 95/8.1=18, 2762/7.2=10, 3074/3055=8...(8) H TRP 72 - QD1 LEU 86 far 0 97 0 - 5.3-7.2 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 4.4-4.9 5.0=93, 1105/2.1=92, 3076/2.1=84, 4.6/3055=73...(16) H ARG 46 - QD1 LEU 86 far 0 63 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 3.5-4.4 4.6=91, 359/1096=69, 1105/3.1=68, 3076/3.0=63...(14) Violated in 1 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.70 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 3.8-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 3.0=100 QE PHE 47 - HA LEU 86 far 2 95 3 - 3.3-5.8 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 3.6-5.2 H ILE 100 - HA ARG 103 far 0 67 0 - 7.4-8.2 H TRP 72 - HA LEU 86 far 0 97 0 - 9.5-11.6 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 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 9 95 10 - 4.0-5.6 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 7.5-9.5 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 2 assignments used, quality = 0.71: H GLU 90 + HA LEU 86 OK 71 73 100 96 2.9-3.7 408=69, 4.6/1886=43, 412/3088=42, 4.6/1888=37...(6) H GLY 94 - HA LEU 86 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.91: H LEU 89 + HA LEU 86 OK 91 97 95 99 3.2-5.1 366/3.6=65, 1131/1886=65, 404/408=63, 3.9/1888=54...(9) H GLY 127 - HA ARG 103 far 0 34 0 - 5.2-14.8 H GLN 101 - HA ARG 103 far 0 47 0 - 6.9-7.4 H LEU 68 - HA LEU 386 far 0 99 0 - 9.7-12.5 Violated in 1 structures by 0.01 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.37: HZ3 TRP 72 + QD2 LEU 387 OK 37 78 90 53 3.0-3.9 215=27, 217/4280=21, 218/3134=13, 218/1780=3 HZ3 TRP 72 - QD2 LEU 87 poor 17 78 28 80 1.9-4.5 ~3094=30, ~205=23, ~203=20, ~3095=19...(9) HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 4.2-6.5 HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 4.6-5.5 Violated in 2 structures by 0.01 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 0 out of 6 assignments used, quality = 0.00: HH2 TRP 72 + QD2 LEU 87 far 5 100 5 - 2.1-4.6 HH2 TRP 72 + QD2 LEU 387 far 0 100 0 - 3.5-4.7 H GLU 67 + QD2 LEU 387 far 0 99 0 - 3.9-5.7 QE PHE 47 + QD2 LEU 387 far 0 65 0 - 4.6-6.1 QE PHE 47 + QD2 LEU 87 far 0 65 0 - 5.1-6.4 H GLU 67 + QD2 LEU 87 far 0 99 0 - 6.3-7.8 Violated in 18 structures by 0.16 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.49 A increased from 3.60 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 4.0-4.4 1106=97, 1104/2.1=83, 3100/2.1=80, 1110/3.1=78...(19) H LEU 87 - QD2 LEU 387 far 0 97 0 - 5.2-6.5 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 4 assignments used, quality = 0.00: H ALA 63 + QD2 LEU 387 far 0 93 0 - 7.4-9.3 H GLU 90 + QD2 LEU 87 far 0 100 0 - 7.5-8.4 H GLU 90 + QD2 LEU 387 far 0 100 0 - 8.7-9.8 H ALA 63 + QD2 LEU 87 far 0 93 0 - 8.9-10.2 Violated in 20 structures by 1.87 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 3.5-4.3 3098/2.1=69, 1119/3.1=68, 5.0=67, 3.6/847=65...(16) H VAL 88 - QD2 LEU 387 far 0 97 0 - 4.8-6.1 Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.69 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.49: HE3 TRP 72 + QD1 LEU 87 OK 49 57 98 88 3.6-4.7 4.3/205=38, 208/1933=28, 2.5/216=20, ~3089=19...(11) HE3 TRP 72 - QD1 LEU 387 far 0 57 0 - 5.9-6.9 Violated in 1 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 99 1.6-3.4 205=62, 120/4.0=55, 203/2.1=45, 4.3/3094=44...(16) HZ2 TRP 72 + QD1 LEU 87 OK 50 76 68 98 3.3-5.1 193/3049=52, 2.5/205=49, 121/348=39, 5.0/3094=37...(13) QE PHE 47 + QD1 LEU 87 OK 22 85 33 79 4.0-6.1 311/2560=26, 3154/6.3=26, 3164/6.6=24, ~3103=21...(9) HH2 TRP 72 - QD1 LEU 387 far 0 97 0 - 4.5-7.1 H GLU 67 - QD1 LEU 387 far 0 100 0 - 4.8-7.0 H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.7-9.0 QE PHE 47 - QD1 LEU 387 far 0 85 0 - 6.5-8.3 HZ2 TRP 72 - QD1 LEU 387 far 0 76 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 4.05 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-4.0 1104=99, 3100/2.1=71, 1110/3.1=70, 2.9/348=65...(20) H LEU 87 - QD1 LEU 387 far 0 100 0 - 6.0-8.6 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 4 assignments used, quality = 0.49: H LEU 84 + QD1 LEU 87 OK 49 89 55 100 2.7-6.2 3.0/3123=87, ~3124=49, ~3128=44, 3.1/4272=37...(18) H LEU 84 - QD1 LEU 387 far 0 89 0 - 7.1-9.5 H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.7-9.9 H CYS 49 - QD1 LEU 87 far 0 100 0 - 9.8-12.4 Violated in 10 structures by 0.53 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 3.6-4.2 3093/2.1=79, 5.0=77, 1119/3.1=73, 3.6/348=69...(20) H VAL 88 - QD1 LEU 387 far 0 97 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: H LEU 86 + HG LEU 87 far 0 100 0 - 5.0-6.5 HZ PHE 47 + HG LEU 87 far 0 92 0 - 5.4-7.5 HD1 TRP 72 + HG LEU 87 far 0 87 0 - 7.9-9.9 HZ PHE 47 + HG LEU 387 far 0 92 0 - 8.8-10.3 H LEU 86 + HG LEU 387 far 0 100 0 - 9.9-11.7 Violated in 20 structures by 0.78 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 3.1-4.0 1104/2.1=74, 1110/3.0=72, 2.9/347=70, 1106/2.1=63...(16) H LEU 87 - HG LEU 387 far 0 100 0 - 7.8-9.7 Violated in 1 structures by 0.00 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 4.3-4.9 3093/2.1=88, 3098/2.1=85, 1119/3.0=84, 3.6/347=83...(13) H VAL 88 - HG LEU 387 far 0 97 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 5.50 A increased from 4.97 A): 2 out of 4 assignments used, quality = 0.83: HZ PHE 47 + HB3 LEU 87 OK 75 92 88 93 4.9-5.7 370/4.2=65, 3153/5.8=58, 294/6.7=38, 292/3.1=17...(6) H LEU 86 + HB3 LEU 87 OK 30 100 30 100 5.3-6.2 1092/1.8=95, 359/4.0=89, 377/3.0=71, 6.5=60...(10) HZ PHE 47 - HB3 LEU 387 far 0 92 0 - 8.1-9.3 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 9.4-10.8 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 1.8-2.5 4.2=100 H VAL 88 - HB3 LEU 387 far 0 100 0 - 6.7-8.4 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 4 assignments used, quality = 0.96: H LEU 86 + HB2 LEU 87 OK 96 96 100 100 3.9-4.7 1092=96, 363/1110=83, 3077/3052=56, 377/3.0=52...(12) HZ PHE 47 - HB2 LEU 87 far 0 78 0 - 5.2-6.3 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 9.0-10.6 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.0-2.2 4.0=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.1-3.0 4.2=100 H VAL 88 - HB2 LEU 387 far 0 100 0 - 8.3-9.9 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 3.1-3.5 4.0=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 + QD2 LEU 387 OK 23 100 45 51 1.6-4.2 3115/4280=13, 3116=11, 2.1/4224=10, 3133/3134=6...(12) QD1 LEU 84 - QD2 LEU 87 far 0 100 0 - 2.9-4.4 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 3.0-5.6 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.2-6.0 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 5.2-6.6 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 5.6-7.6 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 73 + QD2 LEU 387 far 15 99 15 - 3.0-4.2 QD1 LEU 73 + QD2 LEU 87 far 2 99 3 - 3.0-4.8 QD2 LEU 62 + QD2 LEU 87 far 0 96 0 - 5.4-7.4 QD2 LEU 62 + QD2 LEU 387 far 0 96 0 - 5.6-7.5 HB3 ARG 44 + QD2 LEU 87 far 0 81 0 - 9.9-12.1 Violated in 17 structures by 0.19 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 1 out of 12 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 poor 19 100 38 52 2.3-4.2 2.1/3109=13, 3127=13, 3125/4280=13, ~3127=6...(9) HG LEU 84 - QD2 LEU 87 far 0 92 0 - 3.2-6.3 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 5.6-6.7 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 6.3-7.6 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 6.4-8.2 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 6.5-9.0 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 7.3-9.7 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 7.7-9.4 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 7.8-8.9 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 8.7-10.5 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.4-3.0 3.1=100 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 4.1-6.1 HB2 LEU 87 - QD2 LEU 387 far 0 100 0 - 4.2-5.3 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.85 A increased from 3.08 A): 2 out of 18 assignments used, quality = 0.82: HG2 ARG 70 + QD2 LEU 387 OK 74 97 93 83 1.4-4.0 3117/2.1=56, ~2572=18, 5.0/278=17, ~2573=15...(8) QB LEU 84 + QD2 LEU 87 OK 30 100 30 99 3.3-4.6 2.5/3124=59, 3001/3.1=47, ~3123=42, 4272/2.1=33...(15) ?HB3 LEU 73 - QD2 LEU 87 far 2 28 8 - 2.9-5.4 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 4.1-7.0 QE MET 83 - QD2 LEU 87 far 0 87 0 - 5.7-7.5 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 5.9-9.1 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 5.9-7.7 HB2 LEU 86 - QD2 LEU 87 far 0 98 0 - 6.6-7.8 QE MET 83 - QD2 LEU 387 far 0 87 0 - 7.1-7.9 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 7.1-9.3 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 7.5-9.3 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 7.5-9.8 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 8.3-9.8 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 8.7-10.5 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 8.7-11.3 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 9.1-11.3 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 3.29 A increased from 2.92 A): 2 out of 7 assignments used, quality = 0.47: ?HB3 LEU 73 + QD1 LEU 87 OK 28 39 90 80 1.8-3.7 3130/3.1=37, 1103/1104=34, 206/205=26, 3125/2.1=15...(10) QD1 LEU 73 + QD1 LEU 87 OK 27 99 30 92 3.0-3.9 3.1/1933=39, 2.1/3133=28, 1918=21, 3125/2.1=20...(18) QD1 LEU 73 - QD1 LEU 387 far 5 99 5 - 3.3-4.5 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.4-8.3 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 6.2-9.3 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 8.4-10.8 Violated in 1 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 87 OK 56 100 73 77 1.8-3.7 1933=36, 204/205=29, 3127/2.1=15, 1895/3115=14...(11) QD2 LEU 87 + QD1 LEU 387 OK 28 100 45 63 1.6-4.2 3109=19, 3134/4186=14, 4224/2.1=13, 4222/1932=10...(13) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 5.2-9.3 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.31 A increased from 3.12 A): 2 out of 18 assignments used, quality = 0.59: HG2 ARG 70 + QD1 LEU 387 OK 47 97 58 85 1.7-5.7 3114/2.1=37, 2574=32, 1.8/2572=21, 2.5/2573=19...(12) QB LEU 84 + QD1 LEU 87 OK 22 100 23 97 3.2-6.1 2.5/3123=57, 3001/3.1=34, 3.1/3097=30, ~3124=26...(19) HG2 ARG 70 - QD1 LEU 87 far 2 97 3 - 3.1-7.7 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.1-6.3 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 4.2-6.6 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 5.0-8.8 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.7-9.1 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.3-10.1 QE MET 83 - QD1 LEU 387 far 0 87 0 - 7.1-8.3 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 7.4-10.3 HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 8.2-11.4 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 8.2-11.6 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 8.3-13.7 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 8.5-12.0 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 8.6-11.2 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 8.8-11.5 Violated in 5 structures by 0.08 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 11 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 87 - QD1 LEU 387 far 2 100 3 - 2.9-6.1 HG LEU 84 - QD1 LEU 87 far 0 92 0 - 3.3-7.1 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 3.5-5.7 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 5.5-10.1 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.9-8.7 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.9-8.0 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.3-9.9 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 7.4-10.3 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 7.8-10.3 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-3.2 3.1=100 HB VAL 88 - QD1 LEU 87 far 0 97 0 - 4.5-7.0 HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 4.6-7.4 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.62: HA LEU 84 + QD1 LEU 87 OK 62 100 63 99 1.5-4.7 3124/2.1=49, 3128/2.1=39, 318=38, 3.0/3097=33...(21) HA LEU 84 - QD1 LEU 387 far 0 100 0 - 5.2-8.0 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 7.3-10.1 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 8.1-10.4 Violated in 9 structures by 0.40 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 84 + QD2 LEU 87 OK 97 100 98 100 2.5-4.1 3123/2.1=86, 3128/2.1=60, 3017/3091=38, ~3097=32...(15) HA LEU 84 - QD2 LEU 387 far 0 100 0 - 5.1-6.5 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 6.7-8.4 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 7.6-8.9 Violated in 2 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 3 out of 6 assignments used, quality = 0.88: QD1 LEU 73 + HG LEU 87 OK 73 99 75 99 4.1-5.0 3115/2.1=48, ~1933=43, 2.1/3132=37, ~3134=31...(14) ?HB3 LEU 73 + HG LEU 87 OK 35 39 95 97 2.9-4.4 3130/3.0=71, 1103/3100=64, 3115/2.1=50, 206/203=31 QD1 LEU 73 + HG LEU 387 OK 30 99 30 100 4.0-5.2 4278=99, 4280/2.1=92, ~4229=67, ~4186=59...(12) QD2 LEU 62 - HG LEU 87 far 0 96 0 - 7.3-9.3 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 10 100 10 - 2.8-5.6 QD1 LEU 87 - HG LEU 387 far 5 100 5 - 2.9-6.1 ?HB3 LEU 73 - HG LEU 87 far 5 95 5 - 2.9-4.4 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 5.0-7.8 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 5.5-8.1 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 6.3-8.4 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 6.8-9.0 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 387 OK 48 100 68 71 2.3-4.2 4224=28, 3109/2.1=17, 4222/4184=15, ~4224=14...(9) ?HB3 LEU 73 + HG LEU 87 OK 42 100 53 81 2.9-4.4 1933/2.1=54, 204/203=30, 1895/3125=18, 349/347=14...(6) HG LEU 65 - HG LEU 87 far 0 63 0 - 6.9-10.5 HG LEU 65 - HG LEU 387 far 0 63 0 - 7.1-9.8 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 5 assignments used, quality = 0.92: HA LEU 84 + HG LEU 87 OK 92 100 93 100 1.9-4.5 3123/2.1=93, 3124/2.1=82, 3131/3.0=44, 3017/3100=43...(15) HA LYS 80 - HG LEU 87 far 0 73 0 - 6.4-8.7 HA LEU 84 - HG LEU 387 far 0 100 0 - 6.7-8.9 HA LEU 62 - HG LEU 87 far 0 92 0 - 9.1-11.5 HA LEU 62 - HG LEU 387 far 0 92 0 - 9.7-11.4 Violated in 1 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 6 assignments used, quality = 0.00: HG2 ARG 70 + HB2 LEU 387 far 13 73 18 - 3.1-6.7 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 4.7-8.1 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 7.3-10.7 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 9.2-11.0 Violated in 17 structures by 0.70 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 1 out of 6 assignments used, quality = 0.21: ?HB3 LEU 73 + HB2 LEU 87 OK 21 39 55 96 4.9-6.2 1103/1110=89, 3115/3.1=50, 3125/3.0=25 QD1 LEU 73 - HB2 LEU 87 far 0 100 0 - 5.8-6.8 QD1 LEU 73 - HB2 LEU 387 far 0 100 0 - 5.8-6.9 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.2-8.2 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 6.8-9.7 Violated in 10 structures by 0.26 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.98: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 1.8-3.5 3123/3.1=69, 3128/3.0=59, 3124/3.1=59, 2.5/3001=55...(13) HA ARG 66 + HB2 LEU 387 OK 45 65 83 83 2.7-4.8 4226/3.1=55, 4273/3.1=26, 4234/6.4=25, 2430/6.4=19...(6) HA ARG 66 - HB2 LEU 87 far 0 65 0 - 5.9-7.8 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 6.9-8.7 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 8.1-10.3 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 9.1-10.8 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 9.3-10.5 Violated in 0 structures by 0.00 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 2.9-4.4 2.1/4278=94, 4186/2.1=83, ~4270=69, ~4229=67...(11) QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.4-2.8 3134/2.1=46, 3133/2.1=46, 1102/3100=46, 4184=44...(16) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 99 100 100 99 1.5-2.1 3.1/1933=52, 2.1/3115=40, 1932=39, 3134/2.1=38...(20) QD2 LEU 73 + QD1 LEU 387 OK 92 100 93 100 2.3-4.1 4186=92, 4187/3049=53, ~4229=48, ~4278=45...(16) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD2 LEU 387 OK 98 100 100 98 1.8-3.0 2.1/4280=63, 4186/2.1=54, ~4270=40, ~4278=36...(13) QD2 LEU 73 + QD2 LEU 87 OK 95 100 100 95 1.4-2.8 3133/2.1=30, 1780=27, 1930/4280=23, ~1933=23...(19) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 4.0-6.5 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 6.5-7.8 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 6.8-13.9 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 7.2-14.5 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.4-12.7 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 8.4-9.9 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 9 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 388 far 7 100 8 - 2.6-3.9 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.6-8.9 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.8-11.4 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 88 - QG2 VAL 388 far 2 100 3 - 2.6-3.9 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 5.1-5.9 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 6.5-7.7 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 8.3-9.3 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 62 + HA VAL 388 far 0 87 0 - 6.1-8.0 HG LEU 89 + HA VAL 88 far 0 100 0 - 6.1-7.7 HB2 LEU 62 + HA VAL 88 far 0 87 0 - 6.4-8.1 HB2 LEU 86 + HA VAL 88 far 0 57 0 - 6.4-8.1 QB LEU 84 + HA VAL 88 far 0 81 0 - 7.3-9.0 HG2 ARG 70 + HA VAL 388 far 0 97 0 - 7.8-11.2 HG2 ARG 70 + HA VAL 88 far 0 97 0 - 8.3-12.4 QB LEU 84 + HA VAL 388 far 0 81 0 - 9.8-11.7 Violated in 20 structures by 1.04 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.76: QB ARG 66 + HA VAL 388 OK 76 85 90 100 3.6-5.4 4199/3.2=80, 2425/676=66, 2448/3.0=52, ~3144=46...(25) HB3 PRO 112 - HA VAL 88 far 0 63 0 - 5.0-6.4 QB ARG 66 - HA VAL 88 far 0 85 0 - 5.9-7.4 QB ALA 61 - HA VAL 88 far 0 95 0 - 7.1-8.4 QB ALA 61 - HA VAL 388 far 0 95 0 - 8.8-10.5 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 9.4-10.5 Violated in 2 structures by 0.07 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.88: QD2 LEU 65 + HA VAL 88 OK 83 97 98 89 2.0-4.6 319/3154=43, 1171/3158=41, 291/88=41, 2374/3141=40 QD2 LEU 65 + HA VAL 388 OK 26 97 38 71 4.3-6.5 ~4282=53, 6.3/3139=35, 2372/6.3=3 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 7.0-9.9 Violated in 1 structures by 0.01 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 62 + HA VAL 88 OK 96 97 100 100 3.2-4.2 4207/3.2=65, 2316/3.0=60, 3148/676=57, 1133/3.6=51...(11) QD2 LEU 62 - HA VAL 388 far 17 97 18 - 4.9-7.7 QD1 LEU 73 - HA VAL 88 far 0 90 0 - 8.4-9.8 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 8.6-11.1 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 3.1-4.7 HB2 LEU 87 - QG2 VAL 88 far 0 100 0 - 3.1-4.3 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 5.1-6.4 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 6 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 - 3.3-6.1 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 4.0-6.5 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 7.1-8.7 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 8.7-11.2 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.97 A increased from 3.52 A): 1 out of 12 assignments used, quality = 0.86: QG ARG 66 + QG2 VAL 388 OK 86 99 88 100 2.7-4.2 2411=83, 2.1/3145=81, 3.4/4234=63, 2412/2.1=49...(18) QG ARG 66 - QG2 VAL 88 far 0 99 0 - 4.4-6.2 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 5.0-6.6 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.0-7.0 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.4-8.9 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 8.1-11.0 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 8.8-9.8 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 9.5-11.0 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 9.6-11.9 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 9.8-11.5 Violated in 4 structures by 0.06 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 10 assignments used, quality = 0.89: QB ARG 66 + QG2 VAL 388 OK 89 95 95 99 1.6-3.8 2425=57, 2.5/4234=52, 2.1/3144=45, 2426/2.1=45...(19) HG2 GLN 91 - QG2 VAL 88 lone 7 97 38 20 2.6-4.0 3147/2.1=15, ~4197=6 HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 3.5-4.5 QB ARG 66 - QG2 VAL 88 far 0 95 0 - 3.5-5.1 HG2 GLN 91 - QG2 VAL 388 far 0 97 0 - 4.4-5.7 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.6-6.6 HG LEU 84 - QG2 VAL 88 far 0 60 0 - 6.5-9.4 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 7.6-10.7 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 9.7-12.7 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.8-13.2 Violated in 1 structures by 0.03 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 1 out of 13 assignments used, quality = 0.21: QG PRO 75 + QG1 VAL 77 OK 21 86 35 71 2.9-4.2 3.5/2694=28, 4.8/1007=22, 3286/4.0=15, ~1735=11...(10) QG PRO 75 - QG1 VAL 377 far 4 86 5 - 3.0-5.2 QB GLU 76 - QG1 VAL 77 far 4 77 5 - 3.0-4.2 QB GLU 76 - QG1 VAL 377 far 0 77 0 - 3.4-5.6 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 4.0-6.3 HB2 LEU 65 - QG1 VAL 88 far 0 78 0 - 4.4-6.2 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 5.3-7.8 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 5.9-8.0 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 7.0-9.4 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 7.0-8.6 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 7.3-9.3 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 9.0-12.1 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.4-10.7 Violated in 15 structures by 0.58 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.59 A increased from 3.19 A): 2 out of 9 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 388 OK 100 100 100 100 1.7-3.6 2426=80, 3145/2.1=70, 2.5/3845=52, 2.1/2412=38...(23) HG2 GLN 91 + QG1 VAL 88 OK 39 87 75 60 1.7-4.3 5.2/1159=24, 5.4/1169=23, 1.8/4197=13, 7.8/150=10...(7) HG2 GLN 91 - QG1 VAL 388 far 0 87 0 - 5.2-6.7 QB ARG 66 - QG1 VAL 88 far 0 100 0 - 5.2-6.9 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 6.1-8.0 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.4-11.5 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 8.0-9.3 HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 8.1-9.9 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 7 assignments used, quality = 0.97: QD2 LEU 62 + QG2 VAL 88 OK 95 100 98 98 1.7-3.7 4207/2.1=64, 3141/676=34, ~2270=33, 3747/3778=31...(12) QD2 LEU 62 + QG2 VAL 388 OK 46 100 60 77 2.5-4.8 ~4300=46, 2262/2.1=24, ~4197=18, ~2288=14...(6) QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 6.2-7.5 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 6.5-7.8 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QG2 VAL 88 far 0 100 0 - 4.6-5.5 HG2 PRO 112 + QG2 VAL 388 far 0 100 0 - 6.4-7.6 Violated in 20 structures by 1.52 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 5.03 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.91: HD2 ARG 66 + QG2 VAL 388 OK 91 96 95 100 1.8-5.5 2.5/3144=90, 3.2/3145=86, 184/2429=61, ~4199=58...(15) HB2 PHE 92 - QG2 VAL 88 far 12 100 13 - 4.5-6.0 HD2 ARG 66 - QG2 VAL 88 far 10 96 10 - 3.0-6.9 HA CYS 69 - QG2 VAL 88 far 0 92 0 - 6.0-7.5 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 6.8-7.8 HA CYS 69 - QG2 VAL 388 far 0 92 0 - 6.8-9.0 Violated in 2 structures by 0.04 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 0 out of 7 assignments used, quality = 0.00: HA ALA 63 + QG2 VAL 388 far 0 63 0 - 4.0-4.9 HA GLU 85 + QG2 VAL 88 far 0 100 0 - 5.4-7.3 HA ALA 63 + QG2 VAL 88 far 0 63 0 - 5.4-6.5 HA GLU 85 + QG2 VAL 388 far 0 100 0 - 7.6-9.5 HA LEU 68 + QG2 VAL 388 far 0 99 0 - 8.1-9.4 HA LEU 68 + QG2 VAL 88 far 0 99 0 - 8.4-9.3 HA TYR 52 + QG2 VAL 88 far 0 63 0 - 9.8-11.5 Violated in 20 structures by 0.66 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.69 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.26: H GLY 128 + HB2 PRO 126 OK 26 89 98 30 2.3-4.7 7.1=29 H ARG 70 - HB VAL 388 far 0 96 0 - 6.5-9.6 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.7-13.9 H ARG 70 - HB VAL 88 far 0 96 0 - 7.0-9.6 H VAL 104 - HB2 PRO 126 far 0 80 0 - 7.9-16.1 H ALA 115 - HB VAL 88 far 0 100 0 - 9.2-10.9 Violated in 6 structures by 0.01 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 2.4-3.6 88=91, 2.2/3154=67, 294/3.2=43, 370/3.0=43...(11) H LEU 86 - HA VAL 88 far 0 100 0 - 7.0-7.4 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 3.0-4.1 95=96, 2.2/3153=83, 3164/676=58, ~370=32...(15) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 4.6-6.0 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 4.9-6.5 H GLU 67 - HA VAL 388 far 0 87 0 - 7.3-8.7 H GLU 67 - HA VAL 88 far 0 87 0 - 7.8-9.4 QE PHE 47 - HA VAL 388 far 0 100 0 - 8.8-9.8 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 9.6-11.1 Violated in 1 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 2.9-3.4 1159/3.2=70, 1150/3153=67, 413/3158=56, 368/3.0=46...(10) 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 4 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.3-3.5 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 7.9-9.5 H LEU 68 - HA VAL 388 far 0 99 0 - 9.5-11.0 H LEU 89 - HA VAL 388 far 0 96 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.9-2.9 3.0=100 H VAL 88 - HA VAL 388 far 0 92 0 - 8.4-9.5 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 2 assignments used, quality = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 2.4-3.5 1169/3.2=70, 413/3155=63, 1165/3.0=60, 2317/3141=48...(9) H PHE 92 - HA VAL 388 far 0 92 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.65 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 3.0-4.5 4.5=100 H LEU 68 - HB VAL 388 far 0 90 0 - 6.9-10.3 H LEU 68 - HB VAL 88 far 0 90 0 - 7.9-11.6 H LEU 89 - HB VAL 388 far 0 81 0 - 8.3-10.3 H ALA 116 - HB VAL 88 far 0 76 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.4-3.9 3.9=94, 3161/2.1=82, 2768/2.1=67, 401/1130=57...(14) H VAL 88 - HB VAL 388 far 0 92 0 - 7.0-9.1 Violated in 3 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 2.1-3.0 1121=92, 3.0/676=55, 3160/2.1=52, 2768/2.1=50...(17) H VAL 88 - QG2 VAL 388 far 0 92 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.89: H ARG 66 + QG2 VAL 388 OK 89 97 93 100 2.5-4.4 944=97, 3.0/4234=73, 3.3/3145=66, 2767/2.1=62...(15) H ARG 66 - QG2 VAL 88 far 10 97 10 - 3.4-5.3 Violated in 2 structures by 0.03 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 3.3-4.2 4.1=100 H LEU 68 - QG2 VAL 388 far 0 73 0 - 5.8-7.4 H LEU 89 - QG2 VAL 388 far 0 60 0 - 6.0-6.9 H LEU 68 - QG2 VAL 88 far 0 73 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.25 A increased from 4.00 A): 1 out of 8 assignments used, quality = 0.93: QE PHE 47 + QG2 VAL 88 OK 93 98 95 100 3.6-4.4 316=88, 3154/676=62, 2.2/294=57, ~88=39...(15) HH2 TRP 72 - QG2 VAL 88 far 12 83 15 - 4.0-5.2 H GLU 67 - QG2 VAL 388 far 0 97 0 - 4.6-6.2 QE PHE 47 - QG2 VAL 388 far 0 98 0 - 4.9-5.8 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 5.0-6.5 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 5.6-7.2 H GLU 67 - QG2 VAL 88 far 0 97 0 - 5.9-7.0 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 6.8-8.8 Violated in 4 structures by 0.01 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 0 87 0 - 5.5-6.1 QD PHE 47 + QG2 VAL 388 far 0 87 0 - 6.2-7.4 Violated in 20 structures by 1.36 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 4.13 A increased from 3.89 A): 1 out of 7 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 2.0-4.0 4.1=100 H SER 79 - QG1 VAL 77 far 0 95 0 - 4.6-7.1 H LEU 68 - QG1 VAL 388 far 0 90 0 - 6.0-8.2 H SER 79 - QG1 VAL 377 far 0 95 0 - 6.9-10.3 H ALA 116 - QG1 VAL 88 far 0 76 0 - 7.0-7.9 H LEU 89 - QG1 VAL 388 far 0 81 0 - 7.4-8.7 H LEU 68 - QG1 VAL 88 far 0 90 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 1.9-3.9 4.0=98, 3161/2.1=82, 3160/2.1=70, 401/4.1=42...(18) H VAL 88 - QG1 VAL 388 far 0 76 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.75 A increased from 4.00 A): 2 out of 4 assignments used, quality = 0.72: HB2 PHE 92 + HA LEU 89 OK 52 100 100 52 4.0-4.7 4.0/2935=33, 1158/6.9=27 HD2 ARG 66 + HA LEU 389 OK 42 89 53 89 2.8-6.7 3185/856=57, 473/2.9=54, 3150/5.5=37, ~1137=15 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.6-8.4 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 14 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 87 -?HB3 LEU 73 poor 13 51 98 27 1.8-3.7 3133/1781=22, 3049/3051=6 QD1 LEU 84 -?HB3 LEU 73 far 1 51 3 - 3.5-6.7 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.2-7.2 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 5.9-8.7 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 6.4-8.1 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 6.6-8.7 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 15 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG2 ARG 70 -?HB3 LEU 373 far 5 51 10 - 3.2-7.9 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 4.1-6.7 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 4.4-7.0 HG2 ARG 70 - HB3 LEU 389 far 0 100 0 - 6.8-11.1 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 8.8-10.7 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 9 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 7 96 8 - 3.3-5.7 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.7-9.6 HG3 GLU 67 - HB3 LEU 389 far 0 89 0 - 8.5-10.7 HB2 GLN 64 - HB3 LEU 389 far 0 96 0 - 9.8-11.9 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 6 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 - 4.6-7.5 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 7.7-10.3 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 8.4-10.0 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 9.3-12.4 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 6 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 4.8-8.6 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 8.4-12.6 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 8.5-10.8 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.7-9.1 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 6.0-10.1 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 6.2-10.3 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 7.4-9.8 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 13 85 15 - 2.6-6.9 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 5.2-9.2 HG3 GLU 67 - HG LEU 389 far 0 73 0 - 7.5-11.5 HB2 GLN 64 - HG LEU 389 far 0 100 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 62 + HA LEU 89 far 0 100 0 - 4.8-6.2 QD2 LEU 62 + HA LEU 389 far 0 100 0 - 7.0-8.8 QD1 LEU 73 + HA GLN 82 far 0 77 0 - 9.3-10.5 QD1 LEU 73 + HA GLN 382 far 0 77 0 - 9.9-10.7 Violated in 20 structures by 0.76 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 3.8-7.3 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 6.8-9.8 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 8.3-11.6 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 8.7-10.2 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.9-14.4 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 9.7-11.6 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 12 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 99 2.2-2.4 3.1=96, ~1942=39, ~764=22, 4.0/688=22...(9) QB LEU 84 - QD1 LEU 89 far 0 85 0 - 3.6-7.2 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 3.7-7.4 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 6.6-9.9 HG2 ARG 70 - QD1 LEU 389 far 0 99 0 - 6.8-11.0 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 7.5-10.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 8.0-11.9 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 8.8-13.3 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 8.9-11.6 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 15 85 18 - 2.0-5.6 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 4.7-7.2 HG3 GLU 67 - QD1 LEU 389 far 0 73 0 - 6.4-10.5 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.4-8.1 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 6.7-10.6 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.5-10.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 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 far 0 81 0 - 6.6-9.8 HG LEU 73 - HG LEU 89 far 0 65 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.2-3.2 3.1=100 HG3 GLU 85 - QD2 LEU 89 far 2 85 3 - 3.7-6.5 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 4.2-6.1 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 6.1-8.7 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 6.2-8.3 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 8.7-10.3 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 9.1-11.0 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.5-11.8 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 9.6-11.8 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 - QD2 LEU 45 far 0 81 0 - 3.2-3.2 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 4.3-6.8 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 5.6-8.1 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 6.6-8.2 HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 7.3-9.3 HG2 ARG 70 - QD2 LEU 389 far 0 99 0 - 7.4-10.3 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 8.6-10.3 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 9.3-11.9 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 9.6-12.1 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.18 A increased from 2.99 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 5.6-8.3 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 6.2-7.8 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 7.0-9.8 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 7.9-9.9 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 8.0-9.6 Violated in 2 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.51 A increased from 4.25 A): 1 out of 7 assignments used, quality = 0.63: HD2 ARG 66 + QD2 LEU 389 OK 63 97 85 77 2.6-5.9 473/4.8=36, 3150/6.5=26, 3168/365=25, 2.5/2413=17...(7) HB2 CYS 49 - QD2 LEU 45 poor 13 83 40 39 3.6-5.6 2002/6.3=24, 7.3/748=20 HB2 PHE 92 - QD2 LEU 89 far 0 100 0 - 4.8-5.5 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 9.4-13.7 HA CYS 69 - QD2 LEU 389 far 0 89 0 - 9.9-12.9 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 9.9-11.3 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 10.0-12.0 Violated in 4 structures by 0.15 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.7-4.5 1145=83, 3.6/363=80, 1144/3.0=78, 1146/3.0=73...(8) H GLY 94 - HG LEU 89 far 0 98 0 - 8.9-11.2 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 3 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.8-4.6 3198/2.1=96, 5.2=94, 1131/3.0=92, 3196/2.1=90...(12) H LEU 68 - HG LEU 389 far 0 100 0 - 7.6-11.6 H ALA 116 - HG LEU 89 far 0 100 0 - 8.4-10.8 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 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-2.8 3.9=100 H LEU 68 - HB3 LEU 389 far 0 95 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.6 3.9=100 H LEU 68 - HB2 LEU 389 far 0 100 0 - 8.3-12.1 H ALA 116 - HB2 LEU 89 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.8-2.9 3.0=100 H GLU 85 - HA GLN 82 far 0 75 0 - 4.1-4.7 H GLU 85 - HA LEU 89 far 0 96 0 - 6.8-8.1 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 5 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-2.7 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 7.9-8.4 H LEU 68 - HA LEU 389 far 0 100 0 - 8.7-10.3 H LEU 89 - HA GLN 82 far 0 83 0 - 8.9-10.6 H GLN 59 - HA LEU 389 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.50 A increased from 4.99 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + HA LEU 89 far 7 98 8 - 5.4-6.3 HE22 GLN 59 + HA LEU 389 far 0 100 0 - 9.0-9.6 HZ PHE 92 + HA LEU 89 far 0 89 0 - 9.2-10.0 Violated in 19 structures by 0.33 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.52 A increased from 4.02 A): 1 out of 1 assignment used, quality = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.9-4.5 3737=86, 3.0/3194=68, 3.8/3775=36, ~3199=34...(7) Violated in 1 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.20: H SER 111 + QD1 LEU 89 OK 20 100 23 90 3.9-6.4 3.0/3193=58, 3199/2.1=47, 4.8/3775=26, 4.8/3753=24...(6) Violated in 15 structures by 0.99 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.1-4.1 4.4=100 H LEU 93 - QD1 LEU 89 far 0 60 0 - 4.9-7.5 H GLN 64 - QD1 LEU 389 far 0 73 0 - 4.9-8.9 H LEU 62 - QD1 LEU 389 far 0 92 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.44 A increased from 4.17 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.1-4.4 3198/2.1=84, 4.7=84, 1131/3.1=76, 3187/2.1=58...(13) H LEU 68 - QD1 LEU 389 far 0 100 0 - 6.7-10.5 H ALA 116 - QD1 LEU 89 far 0 100 0 - 7.4-9.3 H GLN 59 - QD1 LEU 389 far 0 85 0 - 9.4-11.3 Violated in 1 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.98: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 3.9-4.2 4.4=98, 3.0/764=84, 685/3.1=78, 1949/2.1=75...(12) H GLN 64 - QD2 LEU 389 far 0 92 0 - 4.4-6.3 H LEU 93 - QD2 LEU 89 far 0 83 0 - 5.3-6.3 H LEU 62 - QD2 LEU 389 far 0 99 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.2-3.9 3.0/856=77, 1131/3.1=64, 3196/2.1=59, 4.7=59...(13) H LEU 68 - QD2 LEU 389 far 0 100 0 - 6.5-8.9 H ALA 116 - QD2 LEU 89 far 0 100 0 - 6.6-7.3 H GLN 59 - QD2 LEU 389 far 0 85 0 - 8.4-9.2 Violated in 1 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 5.45 A increased from 4.59 A): 1 out of 1 assignment used, quality = 0.95: H SER 111 + QD2 LEU 89 OK 95 100 95 100 4.3-5.5 3194/2.1=97, ~3193=60, ~3737=60, 563/1279=44...(7) Violated in 2 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + QD2 LEU 89 far 0 97 0 - 5.5-6.6 HE22 GLN 59 + QD2 LEU 389 far 0 93 0 - 8.2-9.0 QD PHE 92 + QD2 LEU 389 far 0 97 0 - 9.5-10.8 Violated in 20 structures by 1.80 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 7.2-9.0 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.3-11.6 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 87 + QB GLU 90 far 0 100 0 - 6.6-7.4 HA GLU 41 + QB GLU 90 far 0 68 0 - 8.0-9.9 Violated in 20 structures by 1.75 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.74: QE PHE 47 + QB GLU 90 OK 74 81 98 94 3.6-4.9 402/1143=51, 314/5.2=45, 98/4.0=31, 3164/7.6=24...(8) HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 5.4-6.7 HH2 TRP 72 - QB GLU 90 far 0 99 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.6 3.3=100 H GLY 94 - QB GLU 90 far 0 90 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 3.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.8-2.9 2.9=100 H GLY 94 - HA GLU 90 far 0 97 0 - 6.1-6.6 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 5 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 91 - HG2 GLN 391 far 0 100 0 - 8.8-9.7 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 9.4-10.5 HB2 LEU 73 - HG2 GLN 91 far 0 76 0 - 9.6-12.3 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 7 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 - 4.6-6.2 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 5.3-7.2 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 5.4-7.6 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 7.8-9.1 HG2 GLN 91 - HG3 GLN 391 far 0 99 0 - 8.8-9.7 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 9.6-15.5 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 5 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 5.1-6.6 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 7.0-9.1 QB GLN 91 - HG3 GLN 391 far 0 100 0 - 9.3-10.3 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 5 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.5-6.6 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 7.1-9.5 QB GLN 91 - HG2 GLN 391 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.6-4.1 2.1/3214=87, 3215/1.8=81, 3218/2.5=72, ~3216=67...(9) QD1 LEU 65 - HG2 GLN 391 far 0 100 0 - 5.1-6.3 QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 5.1-8.0 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.2-8.1 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 7.1-10.1 QD2 LEU 89 - HG2 GLN 391 far 0 81 0 - 8.4-11.1 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 8.7-12.4 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 65 + HG2 GLN 91 OK 90 100 90 100 1.8-4.5 3216/1.8=79, 2.1/3213=61, 4296=55, 3217/2.5=54...(8) QD2 LEU 65 - HG2 GLN 391 far 0 100 0 - 5.2-7.3 HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.6-10.7 Violated in 5 structures by 0.04 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.6-3.3 2.1/3216=87, 3213/1.8=75, 3218/2.5=68, ~3214=62...(11) QD1 LEU 87 - HG3 GLN 91 far 2 95 3 - 4.7-8.1 QD1 LEU 65 - HG3 GLN 391 far 0 100 0 - 5.0-6.5 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.4-7.9 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 7.0-10.2 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 8.6-11.0 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 8.7-11.9 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 9.7-11.5 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 4 assignments used, quality = 0.92: QD2 LEU 65 + HG3 GLN 91 OK 92 100 93 99 1.7-4.5 3214/1.8=72, 2.1/3215=60, 3217/2.5=50, 2374/4208=46...(8) QD2 LEU 65 - HG3 GLN 391 far 0 100 0 - 5.2-7.0 HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.2-10.3 Violated in 1 structures by 0.02 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 2.8-4.8 3216/2.5=85, 3214/2.5=84, 2.1/3218=80, 1171/4.0=62...(9) HG2 ARG 44 - QB GLN 91 far 5 99 5 - 4.7-7.3 QD2 LEU 65 - QB GLN 391 far 0 100 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 3.0-4.6 2.1/3217=73, 3215/2.5=72, 3213/2.5=71, 318/314=71...(11) QD1 LEU 87 - QB GLN 91 far 13 85 15 - 4.6-6.5 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.3-6.4 QD1 LEU 65 - QB GLN 391 far 0 100 0 - 5.5-7.0 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 7.1-9.1 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 8.2-9.6 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 8.3-9.8 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 8.4-10.5 QD2 LEU 89 - QB GLN 391 far 0 81 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + HA GLN 91 far 0 100 0 - 4.7-6.7 QD2 LEU 89 + HA GLN 91 far 0 81 0 - 6.8-7.8 QD1 LEU 87 + HA GLN 91 far 0 85 0 - 7.2-9.2 QD1 LEU 65 + HA GLN 391 far 0 100 0 - 7.8-9.3 QD2 LEU 45 + HA GLN 91 far 0 60 0 - 8.0-9.6 QD1 LEU 87 + HA GLN 391 far 0 85 0 - 10.0-12.2 Violated in 20 structures by 0.38 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: HA LEU 62 + HA GLN 91 far 0 65 0 - 5.7-7.2 HA2 GLY 94 + HA GLN 91 far 0 100 0 - 5.8-6.2 HA LEU 93 + HA GLN 91 far 0 100 0 - 6.1-6.5 HA LEU 45 + HA GLN 91 far 0 98 0 - 7.7-9.3 Violated in 20 structures by 1.19 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 1 out of 10 assignments used, quality = 0.85: HA LEU 62 + HG2 GLN 91 OK 85 100 100 85 3.4-4.5 2368/3213=66, 2369/3214=34, 428/5.4=14, ~1161=11...(6) HD3 PRO 112 - HG2 GLN 91 poor 17 71 60 41 4.9-6.7 411/7.6=32, 4202/3147=12 HA ARG 66 - HG2 GLN 91 poor 17 85 20 - 5.0-7.7 HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 6.4-7.7 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 6.7-9.2 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.8-8.6 HA LEU 62 - HG2 GLN 391 far 0 100 0 - 7.5-9.7 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 7.7-9.1 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.1-10.7 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-3.4 3.5=100 HE22 GLN 91 - HG3 GLN 391 far 0 96 0 - 9.0-10.4 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 3.4-4.0 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 2 assignments used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.2 3.5=100 HE22 GLN 91 - HG2 GLN 391 far 0 96 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 3.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 1.3-3.4 4212/3.0=82, 2317/3.0=72, 3238/3.0=69, 2289=68...(15) QD2 LEU 62 - HA PHE 392 far 17 97 18 - 4.6-6.9 Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 65 + HA PHE 92 far 17 99 18 - 2.6-5.7 QD2 LEU 65 + HA PHE 392 far 0 99 0 - 6.1-8.3 HG2 ARG 44 + HA PHE 92 far 0 100 0 - 10.0-12.9 Violated in 16 structures by 0.67 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.75: QD1 LEU 65 + HA PHE 92 OK 75 100 75 100 2.7-5.3 2394=100, 1170/3.0=49, 3233/3.0=26, ~1171=23...(12) QD1 LEU 65 - HA PHE 392 far 0 100 0 - 6.0-6.7 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 6.9-7.8 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 8.1-10.4 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 9.7-12.0 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 9.8-11.7 Violated in 8 structures by 0.44 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 - 7.2-8.0 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 9.4-9.8 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 9.6-10.6 Violated in 20 structures by 3.06 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.6-3.0 2.9/449=64, 1716=62, 1721/3.7=58, 1177/435=44...(16) QG ARG 48 - HA PHE 92 far 0 92 0 - 5.7-8.1 QB ALA 95 - HA PHE 392 far 0 98 0 - 6.6-7.2 QG ARG 66 - HA PHE 392 far 0 96 0 - 6.8-9.1 QG ARG 66 - HA PHE 92 far 0 96 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.75 A increased from 4.22 A): 2 out of 9 assignments used, quality = 0.87: QD1 LEU 65 + HB3 PHE 92 OK 84 99 85 99 3.2-5.2 2394/3.0=86, 1170/4.0=68, 4285=38, 3218/5.8=36...(9) QD1 LEU 65 + HB3 PHE 392 OK 22 99 23 97 4.5-5.3 4289/2.5=94, 4284/7.7=22, 4281/4212=16, 4285=10...(7) QD2 LEU 89 - HB3 PHE 92 far 0 76 0 - 5.1-6.1 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 7.4-9.7 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 7.5-8.1 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 7.6-9.3 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.5-11.7 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + HB2 PHE 92 far 0 100 0 - 4.5-6.6 QD2 LEU 89 + HB2 PHE 92 far 0 90 0 - 4.8-5.5 QD1 LEU 65 + HB2 PHE 392 far 0 100 0 - 5.7-6.6 QD1 LEU 87 + HB2 PHE 92 far 0 93 0 - 8.5-9.9 Violated in 18 structures by 0.15 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 8 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 3.4-3.9 3232/3.0=73, 1721/2.4=73, ~445=66, 1722/4.4=53...(15) QB ALA 43 + HB3 PHE 47 OK 43 47 100 93 3.5-4.2 2504/2508=55, 4.8/1809=45, 1630/1.8=37, 1653/7.0=28...(7) QG ARG 66 - HB3 PHE 392 lone 5 100 33 16 4.8-7.4 4295/2360=8, 6.7/3233=8 QB ALA 95 - HB3 PHE 392 far 0 73 0 - 6.2-6.7 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.5-8.2 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 8.2-10.6 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.48: QB ARG 46 + HB3 PHE 47 OK 48 54 90 98 4.4-5.3 677/675=79, 3.4/662=57, 6.1=54, ~658=33...(7) HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 5.8-8.2 HB2 LEU 65 - HB3 PHE 92 far 0 99 0 - 6.0-6.8 HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 6.0-6.6 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 7.3-8.8 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.9-9.3 HB2 LEU 93 - HB3 PHE 47 far 0 62 0 - 9.8-11.3 Violated in 2 structures by 0.02 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.5-2.2 2289/3.0=85, 3238/1.8=81, 147/2.4=68, 4212=65...(21) QD2 LEU 62 + HB3 PHE 392 OK 55 97 58 99 3.9-5.9 4215/2.5=96, 4216/4.4=65, ~2298=23, ~2301=18...(8) HB3 ARG 44 + HB3 PHE 47 OK 44 48 100 92 4.0-4.8 3.0/1809=53, ~1810=51, ~303=34, 7.5/662=22...(7) QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.6-9.8 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 3.0-3.6 4212/1.8=95, 2289/3.0=84, 147/2.4=67, 2.1/2277=61...(17) QD2 LEU 62 - HB2 PHE 392 far 0 97 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 7 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.2 3.7=100 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.0-6.1 QD PHE 92 - HA PHE 392 far 0 100 0 - 6.2-6.9 H LEU 96 - HA PHE 92 far 0 87 0 - 6.3-6.7 H PHE 50 - HA PHE 92 far 0 78 0 - 6.4-7.3 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 7.0-7.5 HZ PHE 92 - HA PHE 392 far 0 71 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 50 + HA PHE 92 far 2 99 3 - 4.3-5.7 HD2 HIS 51 + HA PHE 92 far 0 85 0 - 8.4-9.1 QD PHE 50 + HA PHE 392 far 0 99 0 - 9.0-9.5 Violated in 19 structures by 0.93 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.7-2.9 449=97, 445/3.7=78, 2.9/3232=77, 431/435=73...(14) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 6.2-8.0 HE21 GLN 59 - HA PHE 392 far 0 100 0 - 7.0-7.8 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 5 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 62 - HA PHE 92 far 0 90 0 - 4.8-5.7 H LEU 62 - HA PHE 392 far 0 90 0 - 6.5-7.4 H GLN 64 - HA PHE 92 far 0 99 0 - 7.7-9.1 H GLN 64 - HA PHE 392 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.7-2.8 3.0=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 4 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.3 2.4=100 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 6.2-7.0 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 6.6-7.0 H LEU 96 - HB3 PHE 92 far 0 98 0 - 7.9-8.5 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 7 assignments used, quality = 0.88: H ALA 95 + HB3 PHE 92 OK 68 68 100 100 4.7-4.9 445/2.4=67, 449/3.0=59, ~1721=57, 439/4.7=49...(14) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.1=100 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 6.4-7.7 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.7-9.9 H ALA 95 - HB3 PHE 392 far 0 68 0 - 9.3-10.0 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 9.4-11.8 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.8-4.0 444/1.8=93, 4.7=91, 440/2.4=78, 419/4.0=62...(16) H LEU 62 - HB3 PHE 392 far 0 71 0 - 4.9-5.8 H LEU 62 - HB3 PHE 92 far 0 71 0 - 5.9-7.0 H GLN 64 - HB3 PHE 392 far 0 90 0 - 7.3-8.0 H GLN 64 - HB3 PHE 92 far 0 90 0 - 9.2-10.6 H GLN 64 - HB3 PHE 47 far 0 54 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.5 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 9.2-9.9 H PHE 92 - HB3 PHE 392 far 0 99 0 - 9.4-10.0 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 4 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.7-2.7 2.4=100 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 5.7-6.3 H LEU 96 - HB2 PHE 92 far 0 98 0 - 7.7-8.1 QD PHE 92 - HB2 PHE 392 far 0 99 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.5-2.8 444=95, 3246/1.8=76, 440/2.4=75, 419/429=62...(15) H LEU 62 - HB2 PHE 392 far 0 71 0 - 5.7-6.6 H LEU 62 - HB2 PHE 92 far 0 71 0 - 7.4-8.2 H GLN 64 - HB2 PHE 392 far 0 90 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.5-2.7 4.0=99, 129/2.4=58, 419/444=49, 413/1158=39...(11) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.5-2.8 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 4.9-9.2 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-2.5 3.1=100 QB ALA 115 - QD1 LEU 93 far 0 78 0 - 4.6-5.2 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 8.1-10.2 HB3 LEU 45 - QD1 LEU 93 far 0 99 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.5-2.8 3.1=100 QB ALA 115 + QD2 LEU 93 OK 52 78 98 68 2.7-3.2 3320/3318=25, 1682/3266=24, 2.9/3293=18, 1688/3290=13...(9) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-2.5 3.1=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 7.2-8.7 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 7.4-8.9 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.0-8.0 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 7.7-10.1 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.4-10.1 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 8.6-10.2 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.0-9.0 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 7.7-10.1 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 6.8-9.4 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HB2 LEU 93 far 0 100 0 - 6.2-6.5 Violated in 20 structures by 1.49 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 + HA LEU 93 far 0 99 0 - 5.6-6.2 Violated in 20 structures by 1.17 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 4.39 A increased from 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 3.9-4.3 3332=100, 3318/881=69, 148/1864=43, 5.7/3274=30...(6) Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG PRO 375 far 14 96 15 - 2.4-5.2 HG LEU 73 - QG PRO 75 far 0 96 0 - 3.4-7.1 QD1 LEU 89 - HG LEU 93 far 0 87 0 - 5.4-10.2 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 9.7-13.5 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 375 far 0 63 0 - 6.3-8.3 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.7-9.4 Violated in 20 structures by 1.00 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 5.50 A increased from 4.61 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - HG LEU 93 far 10 100 10 - 5.5-6.3 ?HB3 LEU 73 - QG PRO 75 far 4 71 5 - 5.3-7.6 Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.97 A increased from 3.73 A): 1 out of 6 assignments used, quality = 0.96: HG3 PRO 109 + QD2 LEU 93 OK 96 100 100 96 1.9-3.8 2.3/3276=64, ~3275=38, 1262/1264=33, 5.0/1258=28...(9) HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 5.2-7.0 HG LEU 89 - QD2 LEU 93 far 0 83 0 - 6.6-9.8 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.9-10.5 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 8.7-9.7 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 9.6-10.2 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 2.5-3.2 3.1=100 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.7-6.5 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.9-7.0 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 5.9-6.8 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 8.2-9.9 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 8.5-9.9 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 9.2-10.2 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 4.2-5.2 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 7.9-9.1 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.6-9.5 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.5-10.5 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 9.6-11.8 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.49 A increased from 3.99 A): 2 out of 4 assignments used, quality = 0.90: HG2 GLN 101 + QD2 LEU 93 OK 78 100 100 78 3.7-4.4 3324/3318=58, 3.5/3291=33, 1228/1231=21 QG GLN 105 + QD2 LEU 93 OK 56 68 83 100 3.3-4.9 3273/2.1=74, 3.3/3278=67, 2.3/1231=60, 2.3/1342=59...(8) HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.5-6.6 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 0 out of 5 assignments used, quality = 0.00: HG3 PRO 109 + QD1 LEU 93 far 2 100 3 - 3.2-5.8 HB2 ARG 108 + QD1 LEU 93 far 0 96 0 - 5.1-7.1 HG LEU 89 + QD1 LEU 93 far 0 83 0 - 6.3-9.9 HB2 LEU 86 + QD1 LEU 93 far 0 95 0 - 8.4-11.0 HG3 ARG 103 + QD1 LEU 93 far 0 99 0 - 8.9-12.6 Violated in 20 structures by 1.32 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 5 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 2.1-2.6 3.1=92, 4.0/3300=23, ~3253=22, ~881=21...(8) HB VAL 104 - QD1 LEU 93 far 0 78 0 - 6.4-8.5 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 6.6-8.3 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 8.0-8.9 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 9.0-10.0 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 5 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 - 5.6-7.0 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 9.6-11.1 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 9.9-10.9 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 4.52 A increased from 3.81 A): 1 out of 3 assignments used, quality = 0.66: QG GLN 105 + QD1 LEU 93 OK 66 68 100 97 3.8-4.4 2.3/3297=57, 2.3/1230=45, ~1342=45, ~1231=43...(6) HG2 GLN 101 - QD1 LEU 93 far 0 100 0 - 4.7-6.5 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.4-8.2 Violated in 2 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 5.11 A increased from 4.31 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + HA LEU 93 OK 100 100 100 100 4.9-5.1 1177/3.6=71, 2.9/1865=68, 1721/1864=66, 1716/5.3=58...(13) QG ARG 48 - HA LEU 93 far 0 100 0 - 6.1-8.9 QG ARG 66 - HA LEU 393 far 0 73 0 - 8.7-10.9 QB ALA 95 - HA LEU 393 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.33 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.70: HD3 PRO 109 + QD1 LEU 93 OK 70 87 88 92 3.3-4.6 3276/2.1=76, ~3266=50, 3670=21, 8.4/1265=12 Violated in 3 structures by 0.03 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 96 2.0-3.5 2.3/3266=73, 3275/2.1=66, 5.6/1258=27, 7.1/3715=15...(7) Violated in 0 structures by 0.00 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 90 - HB2 LEU 93 lone 1 89 100 1 2.7-4.5 HA PHE 92 - HB2 LEU 93 far 0 63 0 - 5.3-5.6 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.99 A increased from 3.75 A): 1 out of 8 assignments used, quality = 0.67: HA GLN 105 + QD2 LEU 93 OK 67 93 90 80 3.5-4.2 3.0/3295=37, ~3273=29, 5.4/1231=26, 5.4/1342=25 HA ALA 115 - QD2 LEU 93 far 0 76 0 - 4.4-5.0 HA PRO 112 - QD2 LEU 93 far 0 83 0 - 5.0-6.0 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.3-6.6 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.6-7.4 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 6.7-7.4 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 6.9-7.8 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.1-15.8 Violated in 2 structures by 0.02 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 0 out of 8 assignments used, quality = 0.00: HA GLN 105 + QD1 LEU 93 far 0 100 0 - 4.1-5.0 HA GLN 91 + QD1 LEU 93 far 0 100 0 - 5.2-5.6 HB3 SER 111 + QD1 LEU 93 far 0 81 0 - 6.0-7.5 HA PHE 92 + QD1 LEU 93 far 0 83 0 - 6.6-6.9 HA PRO 112 + QD1 LEU 93 far 0 99 0 - 6.7-8.0 QA GLY 106 + QD1 LEU 93 far 0 81 0 - 7.1-8.1 HA GLN 59 + QD1 LEU 393 far 0 89 0 - 8.7-9.3 HA ARG 46 + QD1 LEU 93 far 0 99 0 - 9.3-11.1 Violated in 20 structures by 0.44 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.9-3.8 1176=89, 1178/1.8=82, 422/4.0=64, 1180/3.1=60...(13) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.3-6.8 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 3 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-2.9 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.5-10.7 HE1 HIS 51 - HB2 LEU 93 far 0 73 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.3 765=98, 3294/3.1=51, 422/1178=46, 3300/3.1=45...(16) HE1 HIS 51 - HB3 LEU 93 far 0 90 0 - 9.6-12.7 H LEU 62 - HB3 LEU 93 far 0 78 0 - 9.8-11.4 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 3.0-4.1 1178=97, 1176/1.8=87, 422/765=66, 1180/3.1=56...(13) Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + HG LEU 93 far 0 83 0 - 5.5-6.1 H LEU 96 + HG LEU 93 far 0 100 0 - 7.1-9.2 HE22 GLN 59 + HG LEU 393 far 0 73 0 - 8.0-9.6 Violated in 20 structures by 0.98 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: H LEU 93 + HG LEU 93 far 12 99 13 - 3.7-4.7 HE1 HIS 51 + HG LEU 93 far 0 90 0 - 9.4-13.3 Violated in 20 structures by 0.53 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.92: H VAL 77 + QG PRO 75 OK 88 90 100 98 3.2-4.4 4.0/3146=64, 304/2.2=59, 294/4.8=56, 1017=39...(6) H GLY 94 + HG LEU 93 OK 33 73 45 100 3.8-5.5 3.6/389=70, 5.5=63, 1176/3.0=62, 1180/2.1=62...(12) H VAL 77 - QG PRO 375 far 0 90 0 - 5.7-8.5 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 ALA 102 + QD1 LEU 93 far 0 57 0 - 7.5-8.8 HA GLU 85 + QD1 LEU 93 far 0 60 0 - 9.3-11.7 HA TYR 52 + QD1 LEU 93 far 0 100 0 - 9.4-11.0 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 9.5-10.8 HA ALA 63 + QD1 LEU 393 far 0 100 0 - 9.6-10.6 Violated in 20 structures by 3.18 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 - 6.6-7.1 HA GLU 114 + QD2 LEU 93 far 0 100 0 - 8.1-8.6 HA ALA 63 + QD2 LEU 393 far 0 92 0 - 8.9-9.5 HA TYR 52 + QD2 LEU 93 far 0 92 0 - 9.0-9.6 HD2 PRO 58 + QD2 LEU 393 far 0 100 0 - 9.1-9.9 HA GLU 85 + QD2 LEU 93 far 0 95 0 - 9.8-12.0 Violated in 20 structures by 1.70 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 4.43 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.93: QD PHE 92 + QD2 LEU 93 OK 93 96 98 99 4.0-4.5 1864/881=60, 440/3294=54, 148/3318=52, 2.2/3290=49...(12) HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 5.6-6.7 H LEU 96 - QD2 LEU 93 far 0 100 0 - 5.7-6.5 Violated in 1 structures by 0.01 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 5.50 A increased from 4.42 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 92 + QD2 LEU 93 OK 97 100 98 100 5.0-5.6 2.2/3289=95, 165/3318=84, 6.4/3294=48, 112/3.9=36...(8) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 8.6-9.7 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 8.9-9.8 QE PHE 92 - QD2 LEU 393 far 0 100 0 - 9.5-10.3 Violated in 1 structures by 0.01 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.81: HE21 GLN 101 + QD2 LEU 93 OK 72 92 90 88 3.8-5.6 1201/3318=60, 455/6.2=45, 3.5/3269=43 H ALA 95 + QD2 LEU 93 OK 31 78 40 100 5.1-5.6 431/1180=66, 439/3294=63, 445/3289=62, 1865/881=52...(12) HE21 GLN 59 - QD2 LEU 393 far 11 87 13 - 5.0-6.1 H LEU 122 - QD2 LEU 93 far 0 98 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.0-4.5 1180=99, 3.6/881=81, 1176/3.1=78, 1178/3.1=72...(15) H ALA 117 - QD2 LEU 93 far 0 81 0 - 7.7-8.6 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.50 A increased from 4.70 A): 1 out of 3 assignments used, quality = 0.80: H ALA 115 + QD2 LEU 93 OK 80 97 85 97 5.2-5.7 566/1264=78, 3698/3266=63, 540/1258=37, 2.9/3253=36...(6) H VAL 104 - QD2 LEU 93 far 0 99 0 - 5.7-6.8 H GLY 121 - QD2 LEU 93 far 0 99 0 - 9.9-11.2 Violated in 8 structures by 0.05 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 3.6-4.0 767=78, 2.9/881=74, 765/3.1=65, 3300/2.1=62...(17) HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 8.9-9.9 H LEU 62 - QD2 LEU 93 far 0 93 0 - 9.4-10.3 H LEU 62 - QD2 LEU 393 far 0 93 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.41 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.97: H GLN 105 + QD2 LEU 93 OK 97 98 100 99 4.8-5.4 3.0/3278=91, 3359/3318=62, 6.5/1231=40, 6.5/1342=37 H GLU 60 - QD2 LEU 393 far 0 97 0 - 8.5-9.1 Violated in 1 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.50 A increased from 4.86 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + QD1 LEU 93 far 2 96 3 - 5.6-6.2 H LEU 96 + QD1 LEU 93 far 0 100 0 - 6.7-8.2 HE22 GLN 59 + QD1 LEU 393 far 0 90 0 - 8.1-9.0 Violated in 19 structures by 0.24 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 4.4-5.1 1224=88, 2.3/3273=88, 1342/2.1=86, 1.7/1230=64...(6) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.19 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.2-5.0 5.0=100 H ALA 117 - QD1 LEU 93 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 93 far 0 100 0 - 6.7-8.0 H VAL 104 + QD1 LEU 93 far 0 90 0 - 7.6-9.0 Violated in 20 structures by 1.73 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.43 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 93 OK 97 100 98 100 4.2-4.5 4.7=86, 3294/2.1=82, 765/3.1=75, 4.0/3271=70...(18) HE1 HIS 51 - QD1 LEU 93 far 0 73 0 - 8.0-10.0 H LEU 45 - QD1 LEU 93 far 0 76 0 - 9.6-11.2 H LEU 62 - QD1 LEU 93 far 0 93 0 - 9.7-11.1 Violated in 2 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 + QD1 LEU 93 far 0 71 0 - 6.1-7.0 Violated in 20 structures by 1.46 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.79 A increased from 4.51 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 101 + HA2 GLY 94 OK 99 99 100 100 4.2-4.7 456/1.8=97, ~455=79, ~3307=39, 1206/8.4=17 HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.7-2.9 3.4=100 HE21 GLN 101 - HA2 GLY 94 far 2 99 3 - 3.7-4.3 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 7.9-8.5 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 9.2-11.6 H GLY 57 - HA2 GLY 94 far 0 96 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 H ALA 61 - HA2 GLY 94 far 0 99 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.4-5.4 422/2.9=98, 5.9=79, 439/3.4=77, 765/5.9=57...(11) H LEU 62 - HA2 GLY 94 far 0 78 0 - 6.3-7.5 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 6.7-7.6 H GLN 64 - HA2 GLY 94 far 0 95 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 101 + HA3 GLY 94 OK 98 99 100 99 2.7-3.5 456=90, 1.7/455=88, 1206/3340=32, 1208/8.4=15 HE22 GLN 105 - HA3 GLY 94 poor 19 71 28 - 4.3-5.6 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 4 assignments used, quality = 1.00: HE21 GLN 101 + HA3 GLY 94 OK 99 99 100 99 2.4-2.9 455=90, 1.7/456=69, 452/461=45, ~3302=38...(9) H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.5-3.6 3.4=100 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 7.1-7.8 H GLY 57 - HA3 GLY 94 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.9-2.9 2.9=100 H ALA 61 - HA3 GLY 94 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 3 assignments used, quality = 0.72: H LEU 93 + HA3 GLY 94 OK 72 99 73 100 5.6-5.6 422/2.9=98, 5.9=79, 439/3.4=77, 765/5.9=57...(11) HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 6.7-7.4 H LEU 62 - HA3 GLY 94 far 0 78 0 - 7.8-8.7 Violated in 20 structures by 0.09 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.76: QB ALA 61 + QB ALA 95 OK 57 65 100 87 1.4-2.1 1185/3.6=52, 4.9/1715=27, 1665/246=23, 2.9/1725=19...(10) HG LEU 96 + QB ALA 95 OK 44 99 50 89 3.5-5.9 2.1/3311=54, 793/1727=29, ~1113=21, ~1112=21...(9) QB ALA 61 - QB ALA 395 far 0 65 0 - 4.8-5.5 HG2 GLN 91 - QB ALA 95 far 0 63 0 - 5.0-6.5 HG LEU 96 - QB ALA 395 far 0 99 0 - 7.1-9.3 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.5-8.9 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 7.8-9.1 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.9-8.9 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 3.2-3.9 252/246=63, 1189/3.6=56, 1749/1713=54, 931/5.0=47...(20) QD2 LEU 96 - QB ALA 395 far 0 100 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.4-1.9 3.7=100 QD2 LEU 96 - HA LEU 396 far 0 99 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 3.2-3.8 1.8/3599=95, 4090/1.8=82, ~4096=69, 4092/3.1=65...(27) HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 1.6-1.9 3.0/3599=81, 1.8/3512=73, 3506/3317=64, 3.0/3335=54...(33) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.9-6.2 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 6.3-7.0 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.5-7.7 HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 1 out of 7 assignments used, quality = 0.95: HB3 LEU 96 + QD1 LEU 96 OK 95 100 100 95 2.2-2.7 3.1=78, 3.8/1188=18, ~931=17, 3335/3331=15...(12) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 4.2-4.8 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 4.2-4.8 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 5.2-6.1 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.5-6.0 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 7.0-8.4 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.81 A increased from 3.05 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + QD1 LEU 96 OK 90 100 100 90 3.3-3.8 881/3332=48, 3289/148=33, 3290/165=28, 3295/3359=22...(8) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 8.0-10.0 Violated in 1 structures by 0.00 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.6-1.8 3951=99, 3949/2.1=67, 3952/2.1=63, 2.1/1754=48...(11) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.7-10.1 QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 115 + QD1 LEU 96 OK 96 98 100 97 2.3-2.8 1679=79, 1681/3591=58, 1688/165=48, 3253/3318=20...(7) HB3 LEU 93 - QD1 LEU 96 far 0 65 0 - 5.9-6.4 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 6.9-9.1 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.0-2.5 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 28 63 45 99 2.6-4.2 2.9/3463=40, ~3472=39, 3468=28, 1.8/3470=26...(22) HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.8-7.8 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.0-6.5 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 7.1-7.5 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 4.9-6.0 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.3-7.3 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.6-6.3 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.95 A increased from 3.72 A): 2 out of 8 assignments used, quality = 1.00: HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 3.4-3.8 3.0/3331=64, 3506=62, 437/3324=55, 1.8/3513=48...(33) HG3 GLN 101 + QD1 LEU 96 OK 97 100 98 100 3.4-4.0 1.8/3324=69, 4092=65, 4089/3331=53, 4090/3.1=49...(27) HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 4.6-5.2 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.8-7.6 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 7.1-7.3 HB3 PRO 58 - QD1 LEU 96 far 0 65 0 - 7.4-8.4 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.4-13.9 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.97: HG2 GLN 101 + QD1 LEU 96 OK 97 99 98 100 2.9-3.4 3503=92, 4096/3.1=65, 1.8/4092=65, 3504/3591=64...(27) HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 4.8-5.8 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.8-7.0 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 6.3-7.9 HB2 PRO 58 - QD1 LEU 96 far 0 71 0 - 7.1-7.6 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 8.3-10.0 Violated in 1 structures by 0.03 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 4.0-4.3 4.8=97, 3327/2.1=91, 4.8/3317=67, ~3413=65...(17) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.6-8.0 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.6-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 1.8-3.4 2.1/3472=78, 2.9/3464=46, 1.8/3471=36, 3468/2.1=32...(20) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.0-8.8 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.8-7.2 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 7.1-7.8 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 9.1-9.7 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 9.3-10.0 HB2 LEU 96 - QD2 LEU 396 far 0 100 0 - 9.4-10.0 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 9.7-11.5 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 5 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.9-2.5 3414=89, 1.8/3413=71, 2728/3472=63, 2.3/1748=59...(21) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 7.1-9.2 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 7.7-8.2 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.9-9.9 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.98: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 60 83 73 100 2.0-5.2 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3471=41...(13) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.3-11.1 QB ALA 63 - HG LEU 396 far 0 99 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 36 73 50 98 4.0-6.6 ~3463=46, ~3472=45, ~3464=44, ~3468=34...(12) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.5-7.5 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 7.2-8.9 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.4-11.5 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 93 + HG LEU 96 far 0 98 0 - 4.8-7.3 HA3 GLY 94 + HG LEU 96 far 0 65 0 - 5.3-7.2 HA2 GLY 94 + HG LEU 96 far 0 100 0 - 6.1-8.4 HA LEU 62 + HG LEU 96 far 0 83 0 - 8.9-12.3 Violated in 20 structures by 1.01 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 2.2-2.5 3500=90, 3501/3591=57, 3509/3.1=50, 2.9/1140=44...(30) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 4.22 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.96: HA LEU 93 + QD1 LEU 96 OK 96 100 98 99 3.9-4.3 3261=89, 881/3318=65, 1864/148=40, 3274/5.7=27...(6) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 6.1-6.5 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 8.9-9.8 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 9.6-11.0 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.7-14.8 Violated in 5 structures by 0.01 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 1.9-2.8 4096/1.8=98, 3324/3317=85, ~4090=73, 3.0/3512=70...(27) QG GLU 99 - HB3 LEU 96 far 0 57 0 - 5.3-7.4 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.7-7.5 HB2 PRO 58 - HB3 LEU 96 far 0 71 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 2.8-3.6 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.9-9.8 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.4-2.8 3509/1.8=97, 3331/3317=89, 3.8/3599=82, 3.0/3512=70...(29) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 8.0-8.9 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 5 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 4.1-4.6 4.8=100 HA3 GLY 94 - HB3 LEU 96 far 2 100 3 - 5.0-5.8 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 6.8-7.7 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.9-7.8 HA2 GLY 110 - HB3 LEU 96 far 0 65 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.8-2.7 3503/3.1=73, 1.8/4090=72, 4096=70, 434/3509=68...(26) HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 5.8-7.3 QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.7-8.7 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 7.3-8.1 HG2 GLU 114 - HB2 LEU 96 far 0 78 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 4.2-4.3 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.1-3.9 3509=97, 3331/3.1=80, 3335/1.8=71, 434/3337=61...(30) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.97: HA3 GLY 94 + HB2 LEU 96 OK 97 100 100 97 4.0-4.4 461/3.8=64, 455/1198=57, 456/1206=38, ~1113=27...(8) HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 5.3-5.5 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.2-8.4 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 8.8-10.1 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 6.0-6.8 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.1-6.3 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 7.9-8.4 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 8.6-9.4 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.1-10.1 HA LEU 62 - HA LEU 96 far 0 87 0 - 9.2-10.5 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 3 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.0-2.1 3.8=100 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 9.5-10.3 QD ARG 103 - HA LEU 96 far 0 85 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.84: QB TYR 52 + HA LEU 96 OK 84 87 100 97 2.3-2.8 2060/931=58, 3382/3.8=57, 2061/3.8=51, 2059/5.0=44 QB TYR 52 - HA LEU 396 far 0 87 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.2-4.3 3408=100, 3411/931=60, ~3374=28, ~3377=18 HB VAL 119 - HA LEU 96 poor 19 93 20 - 4.5-7.3 HG2 PRO 58 - HA LEU 396 lone 0 76 100 1 3.7-4.8 QG GLU 54 - HA LEU 96 far 0 83 0 - 7.0-8.0 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 7.1-8.4 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.7-16.9 HB VAL 119 - HA LEU 396 far 0 93 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.99: HB2 GLN 101 + HA LEU 96 OK 99 99 100 100 3.6-3.8 4062/3.7=57, ~3512=55, 3517/3.0=55, 3535/3367=47...(19) HB3 PRO 58 - HA LEU 396 far 14 96 15 - 4.6-5.0 HB3 PRO 97 - HA LEU 96 far 0 63 0 - 4.8-4.8 HB3 PRO 58 - HA LEU 96 far 0 96 0 - 5.2-6.8 HG3 GLN 101 - HA LEU 96 far 0 97 0 - 5.9-6.1 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.52 A increased from 4.25 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 4.0-4.4 2.2/252=91, 3.9/1749=56, 240=48, 228/3414=46...(8) QE TYR 52 + QD2 LEU 396 OK 98 100 100 98 4.0-4.4 238/1753=66, 3.9/2060=53, 240=51, 3975/3949=41...(8) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.87: HE22 GLN 59 + QD2 LEU 396 OK 87 89 100 98 1.8-3.1 3353/2.1=61, 1.7/3350=37, ~849=26, 3972/3949=26...(17) H LEU 96 - QD2 LEU 96 far 2 100 3 - 3.6-4.1 QD PHE 92 - QD2 LEU 96 far 0 95 0 - 4.1-5.0 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 7.9-8.5 HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 8.1-9.0 H LEU 96 - QD2 LEU 396 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.9-3.2 167=100, 165/2.1=82, 2.2/183=68, 163/3949=59...(12) QE PHE 92 - QD2 LEU 396 far 0 100 0 - 6.4-7.0 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 8.3-9.1 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 8.7-9.5 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 1 out of 8 assignments used, quality = 0.98: HE21 GLN 59 + QD2 LEU 396 OK 98 98 100 100 1.7-2.0 1.7/3347=100, ~3353=74, 849/3.1=72, 3361/2.1=50...(12) H ALA 95 - QD2 LEU 96 far 9 95 10 - 4.9-5.7 HE21 GLN 101 - QD2 LEU 96 far 2 99 3 - 4.1-5.4 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.2-7.8 H GLY 57 - QD2 LEU 396 far 0 97 0 - 6.9-7.5 H GLY 57 - QD2 LEU 96 far 0 97 0 - 7.9-8.5 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 8.2-9.3 H ALA 95 - QD2 LEU 396 far 0 95 0 - 9.1-9.7 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 3.9-4.8 1315=98, 3969/3949=96, 1314/2.1=86, 3.9/1753=83...(6) H GLN 91 - QD2 LEU 96 far 0 99 0 - 9.9-10.7 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 4 assignments used, quality = 1.00: H GLN 59 + QD2 LEU 396 OK 99 100 100 99 3.2-3.6 841/1753=66, 133/167=65, 163/3350=56, 164/3347=42...(9) H GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.5-4.4 1140/2.1=92, 1141=91, 3489/3472=76, 2.9/1752=74...(21) H ALA 116 + QD2 LEU 96 OK 49 92 83 64 4.9-5.4 964/167=52, 3358/2.1=25 H GLN 59 - QD2 LEU 96 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.97: HE22 GLN 59 + QD1 LEU 396 OK 97 98 100 99 1.7-3.2 3347/2.1=71, 3972/3951=44, 1687/1679=36, ~3350=32...(14) QD PHE 92 - QD1 LEU 96 far 2 100 3 - 3.8-4.3 H LEU 96 - QD1 LEU 96 far 0 96 0 - 4.5-4.7 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.2-7.5 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.5-3.5 165=96, 167/2.1=77, 2.2/148=72, 163/3951=60...(15) QE PHE 92 - QD1 LEU 396 far 0 97 0 - 8.0-8.5 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 9.0-9.6 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 9.2-9.9 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 9.8-10.6 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 6 assignments used, quality = 1.00: HE21 GLN 59 + QD1 LEU 396 OK 100 100 100 100 1.5-1.8 1.7/3353=98, ~3347=74, 3350/2.1=71, 849/3.1=71...(8) HE21 GLN 101 + QD1 LEU 96 OK 95 100 95 100 3.6-4.8 1201=94, 1194/3324=72, 1200/3.1=72, 1198/3.1=71...(16) H ALA 95 - QD1 LEU 96 far 0 100 0 - 5.1-5.6 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.3-7.1 H GLY 57 - QD1 LEU 396 far 0 100 0 - 8.0-8.7 H GLY 57 - QD1 LEU 96 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.9-4.5 3.2/3591=92, 725=83, 728/3589=73, 3.0/3590=62...(8) H ALA 115 - QD1 LEU 96 far 0 100 0 - 5.3-5.7 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.2-7.5 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.50 A increased from 5.02 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 96 far 0 97 0 - 5.9-6.2 H LEU 62 + QD1 LEU 396 far 0 100 0 - 7.8-8.6 H LEU 62 + QD1 LEU 96 far 0 100 0 - 8.8-9.4 Violated in 20 structures by 0.35 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.6-4.1 1140=99, 2.9/3331=84, 1141/2.1=67, 1134/4062=66...(21) H GLN 59 + QD1 LEU 396 OK 97 100 100 97 3.9-4.4 133/165=57, 841/1754=47, 839/1679=42, 164/3353=34...(8) H ALA 116 + QD1 LEU 96 OK 78 92 100 85 4.1-4.5 3.6/3320=68, 964/165=45, 3352/2.1=13 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.3-15.4 H GLN 59 - QD1 LEU 96 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.32 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.4-5.3 1220=97, 1219/3591=94, 637/725=76, 4.4/3589=71...(7) H GLU 60 - QD1 LEU 396 far 0 97 0 - 6.0-6.4 Violated in 3 structures by 0.01 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 3 out of 5 assignments used, quality = 0.86: HE22 GLN 59 + HG LEU 396 OK 51 98 53 99 3.3-5.3 3347/2.1=74, 3353/2.1=72, 3972/3952=38, ~3350=35...(10) QD PHE 92 + HG LEU 96 OK 48 100 50 97 3.6-6.8 148/2.1=56, ~165=41, 153/2.1=41, ~167=39...(8) H LEU 96 + HG LEU 96 OK 45 96 48 98 3.8-5.1 1189/2.1=61, 1186/3.0=61, 4.9=49, 1188/2.1=47...(7) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.2-11.2 QD PHE 92 - HG LEU 396 far 0 100 0 - 9.2-11.9 Violated in 4 structures by 0.13 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 59 + HG LEU 396 OK 98 98 100 100 2.0-3.7 3350/2.1=78, ~3347=78, 849/2.9=76, ~3353=76...(7) H ALA 95 + HG LEU 96 OK 47 95 50 99 4.5-7.4 1113/2.1=62, 1112/2.1=62, ~3311=52, 2.9/3310=38...(9) HE21 GLN 101 - HG LEU 96 poor 20 99 20 - 4.8-5.7 H LEU 122 - HG LEU 96 far 0 87 0 - 8.0-10.2 H GLY 57 - HG LEU 396 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.5-3.9 3.8=100 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 4.6-6.5 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.8-3.0 3.8=100 QD PHE 92 - HB2 LEU 96 far 17 95 18 - 4.1-5.2 HE22 GLN 59 - HB2 LEU 396 far 2 89 3 - 3.6-5.9 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 3 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.0-3.5 1200/1.8=95, 1198=93, 452/3.8=84, 1194/3337=73...(12) HE21 GLN 59 + HB2 LEU 396 OK 100 100 100 100 3.4-4.4 849=98, 3350/3.1=68, ~3347=67, ~3353=65...(8) H ALA 95 + HB2 LEU 96 OK 99 100 100 100 4.5-4.9 3.4/3340=70, 1113/3.1=60, 1112/3.1=60, 1111/5.7=58...(11) H GLY 57 - HB2 LEU 96 far 0 100 0 - 9.5-10.2 H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 4.2-4.9 2.9/3509=90, 1140/3.1=81, 1141/3.1=70, 3367/3.0=67...(15) H GLN 59 - HB2 LEU 396 far 0 90 0 - 5.9-6.9 H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 59 - HA LEU 396 far 2 89 3 - 4.3-5.8 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.8-6.2 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 9.1-9.9 QD PHE 92 - HA LEU 396 far 0 95 0 - 9.4-9.9 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 4 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.4-4.6 3535/3345=73, 1140/3.7=67, 3365/3.0=67, 1141/3.7=58...(10) H GLN 59 - HA LEU 396 far 0 73 0 - 6.0-6.4 H GLN 59 - HA LEU 96 far 0 73 0 - 8.2-8.6 H ALA 116 - HA LEU 96 far 0 99 0 - 8.3-8.7 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 4 assignments used, quality = 0.00: H GLY 94 + HA LEU 96 far 0 100 0 - 7.3-7.5 H ALA 61 + HA LEU 96 far 0 98 0 - 7.9-8.3 H ARG 123 + HA LEU 96 far 0 73 0 - 8.8-11.1 H ALA 61 + HA LEU 396 far 0 98 0 - 9.6-9.8 Violated in 20 structures by 1.17 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: H ALA 102 + HA LEU 96 far 0 65 0 - 7.0-7.1 H LEU 62 + HA LEU 96 far 0 97 0 - 8.4-8.9 H LEU 93 + HA LEU 96 far 0 71 0 - 8.9-9.2 H LEU 62 + HA LEU 396 far 0 97 0 - 9.6-10.5 Violated in 20 structures by 1.00 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 8.9-15.0 HD3 PRO 97 - HB3 PRO 397 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.97: HB3 LEU 96 + HD3 PRO 97 OK 89 90 100 98 2.8-3.6 3.1/3327=47, 4.8=43, 3.1/3325=36, ~3413=28...(15) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.8-1.9 3405/2.3=73, 2728=73, 3412/1.8=69, 3385/2.3=44...(21) QG2 ILE 100 - HD3 PRO 97 far 0 100 0 - 4.0-4.4 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 7.1-7.9 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 8.8-9.7 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 9.0-9.9 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.9-10.6 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 3 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.6-4.1 2.1/2731=87, 3481=84, 3386/2.3=76, ~2728=65...(20) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.3-12.1 HG12 ILE 100 - HD2 PRO 397 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 4.0-4.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.9-2.4 2.1/2728=91, 3386/2.3=78, 3375/1.8=75, 1.8/3478=63...(20) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 4.2-4.3 4.8=75, 3.1/3327=67, 3.1/3325=53, 1.8/3374=51...(15) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.75 A increased from 4.23 A): 1 out of 5 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.9-4.5 3459=100, 631/2728=86, 2.1/1614=82, 4.0/240=67...(20) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.4-10.2 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 7.7-8.4 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.8-9.6 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 9 assignments used, quality = 0.96: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.7-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 54 63 100 86 3.6-3.8 3532/240=23, 3345/3.8=22, 4062/3325=20, 6.5/1614=19...(10) HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 5.6-6.1 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 6.0-7.8 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 7.8-8.1 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 8.0-8.0 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.2-9.7 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 8.4-9.5 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 - HD3 PRO 97 far 5 96 5 - 4.0-7.0 HG2 PRO 58 - HD3 PRO 397 far 4 81 5 - 4.0-5.6 QG GLU 54 - HD3 PRO 97 far 0 87 0 - 5.9-7.1 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 7.5-9.1 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.0-15.6 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 9.9-11.2 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 9.9-11.3 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 3.9-4.5 2.1/241=87, ~40=82, 2061/1.8=74, ~3426=61...(10) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 8.3-8.6 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 2 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.0-2.1 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.83: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 2.1-2.7 3405/1.8=81, 3412/2.3=60, 2.1/3386=56, 2726=56...(19) QG2 ILE 100 + HG2 PRO 97 OK 37 100 38 100 3.2-4.1 1614/2.3=46, 3.2/3386=45, 3.0/2726=43, ~3405=34...(22) HB3 LEU 96 - HG2 PRO 97 far 0 90 0 - 4.4-5.1 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 7.3-8.3 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 8.8-9.8 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 2.0-3.3 2.1/2726=64, 3375/2.3=60, ~3405=58, ~2728=48...(22) HB2 LEU 96 - HG2 PRO 97 far 0 65 0 - 5.9-6.3 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.2-10.0 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 8 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.5-6.6 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 7.4-9.4 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 7.5-8.3 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 8.7-10.0 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 8.7-9.9 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.5-16.6 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 8.3-10.2 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 9.8-14.2 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 97 lone 6 87 40 17 2.7-3.8 1119/2.3=7, ~1117=4, ~1114=4, ~3399=3 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 5.5-16.8 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.4-10.6 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 7.8-9.6 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 8.8-17.8 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 9.0-10.8 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 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 far 0 98 0 - 2.9-4.0 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.3-5.5 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.0-5.2 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 7.9-8.0 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 7.9-18.5 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 7 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 - 4.4-4.5 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 8.2-10.2 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 9.1-9.9 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.4-10.3 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.8-18.3 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 5.4-6.3 HB ILE 100 + HB2 PRO 97 far 0 87 0 - 6.4-6.9 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 7.5-11.2 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 7.6-11.2 HB3 ARG 124 + HB2 PRO 397 far 0 100 0 - 9.4-14.7 Violated in 20 structures by 1.28 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 - 8.5-8.6 Violated in 20 structures by 4.20 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.8-4.1 2.1/3396=76, ~3405=68, ~3386=63, 3478/3.0=62...(21) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.69 A increased from 4.17 A): 1 out of 7 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.2-4.6 2727=93, 2728/3.0=87, 2731/3.0=83, 2726/2.3=74...(19) QG2 ILE 100 - HB2 PRO 97 far 0 89 0 - 4.9-5.8 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.0-7.7 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 7.1-11.1 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.2-9.2 QD1 ILE 100 - HB2 PRO 397 far 0 100 0 - 7.6-8.8 QG2 ILE 100 - HB2 PRO 397 far 0 89 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 8.9-15.7 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.81: HD3 PRO 98 + HB2 PRO 97 OK 81 90 100 90 3.3-3.4 3.8=82, 3399/1.8=28, 465/6.5=13, 8.5/3416=7 HD2 PRO 97 - HB2 PRO 97 far 0 100 0 - 3.9-3.9 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 4.3-5.3 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 6.0-20.6 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 7.3-23.1 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 9.1-9.7 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 98 3.6-3.7 3.8=90, 3398/1.8=76, 465/6.5=14, 711/713=2 HA GLU 54 + HB3 PRO 97 OK 33 96 63 56 3.2-4.2 2183/232=41, 1114/2.3=9, 3.0/713=6, ~1119=6...(6) HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 7.4-8.0 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 7.5-21.3 QA GLY 128 - HB3 PRO 397 far 0 85 0 - 8.2-22.2 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 9.4-10.6 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 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 far 0 99 0 - 4.4-4.5 HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 7.0-11.5 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 8.0-8.0 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 8.4-9.5 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 9.1-16.4 QD ARG 124 - HG3 PRO 397 far 0 89 0 - 9.4-15.3 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 9.7-11.7 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 - HG3 PRO 98 far 0 98 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 20 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 3.5-6.5 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.5-6.0 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 4.7-5.7 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 5.1-23.4 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.6-5.7 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 5.6-6.7 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 6.1-24.5 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.4-9.1 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 7.6-8.1 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 7.7-8.7 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.9 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 7.8-19.5 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 7.9-9.0 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 8.7-10.1 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.8-10.4 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 8.8-22.1 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 9.2-17.5 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 1 out of 14 assignments used, quality = 0.73: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 2.4-2.8 3412/2.3=50, 2728/2.3=42, 3385/1.8=40, ~3386=30...(18) QD1 LEU 118 - HG2 PRO 109 poor 15 61 25 - 1.8-3.8 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 4.0-5.0 QD2 LEU 118 - HG2 PRO 109 far 0 95 0 - 4.4-6.3 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 5.4-6.0 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 5.9-6.9 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 7.0-8.1 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 7.4-8.3 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 7.8-10.3 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.9-10.6 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.9-8.2 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.0-9.4 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.2-8.9 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 3.0-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.2-5.3 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 5.9-6.9 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 6.8-18.7 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 7.8-8.7 QA GLY 128 - HG2 PRO 397 far 0 68 0 - 8.7-23.6 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 9.2-10.2 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 9.2-9.7 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.3-9.6 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.3-17.3 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 96 + HG2 PRO 97 OK 94 100 100 94 4.2-4.3 3344=80, 931/3411=52, ~3374=24, ~3377=15 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 7.1-7.9 HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 4.2-4.5 3327/2.3=93, 1748/1.8=92, 3413/2.3=91, 3472/3405=66...(13) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.6-7.2 QD2 LEU 96 - HG3 PRO 397 far 0 99 0 - 7.1-7.9 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.9-4.4 3327/2.3=89, 3413/2.3=87, 1748=84, 3410/1.8=74...(14) QD2 LEU 96 - HG2 PRO 397 far 0 99 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 1 out of 8 assignments used, quality = 0.90: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.7-2.9 2731=90, 3405/2.3=73, 2728/1.8=73, 2.1/3375=52...(19) HB3 LEU 96 - HD2 PRO 97 far 0 73 0 - 4.1-4.6 QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 5.1-5.6 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 6.1-6.9 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 6.2-6.8 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.8-9.0 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.2-11.3 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.8-3.3 3327/1.8=80, 252/40=66, 3472/2731=63, 4.8=63...(16) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.9-2.5 3327=100, 3413/1.8=71, 3472/2728=65, 1748/2.3=63...(20) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 5.2-5.4 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 0 96 0 - 8.8-9.6 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 3.5-3.7 3418/2.3=83, 240/3.0=79, 246=75, 3419/2.3=69...(12) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 8.4-15.6 Violated in 20 structures by 8.41 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: H ILE 100 + HG3 PRO 97 OK 100 100 100 100 4.0-4.1 240/2.3=82, 246/2.3=75, 3419/1.8=58, 4.9/3405=52...(9) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.7-6.9 H ARG 103 - HG2 PRO 109 far 0 97 0 - 7.5-9.8 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.7-9.3 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.3-2.4 3418/1.8=93, 240/2.3=90, 246/2.3=86, 237/3386=79...(11) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 4.1-4.5 2.2/241=92, 228=91, 3423/1.8=89, 232/3.0=87...(11) QE TYR 52 - HD3 PRO 397 poor 15 96 25 61 5.2-5.7 237/2728=39, 240/3327=35 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 3.9-4.2 40/1.8=92, 241=91, 2.2/228=71, 2.1/3382=70...(13) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 6.9-7.2 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 5 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.6-4.7 4.8=100 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 5.2-6.9 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.0-7.2 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 7.6-7.9 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.8-3.4 2.2/40=98, 232/3.0=71, 228/1.8=69, ~241=60...(11) QE TYR 52 - HD2 PRO 397 far 11 87 13 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.8-3.1 40=81, 3421/1.8=79, 2.2/3423=74, 2.1/2061=74...(13) QD TYR 52 - HD2 PRO 397 far 0 81 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.2-4.4 4.8=100 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 6.2-7.6 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.8-8.1 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 8.6-9.3 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 101 + HD2 PRO 97 far 0 99 0 - 6.0-6.2 HE21 GLN 59 + HD2 PRO 397 far 0 97 0 - 6.1-6.6 H GLY 57 + HD2 PRO 97 far 0 96 0 - 6.2-6.9 H ALA 95 + HD2 PRO 97 far 0 93 0 - 7.5-7.7 HE21 GLN 59 + HD2 PRO 97 far 0 97 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.34 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 4.9-5.3 232/2.3=97, 228/2.3=86, ~40=80, ~241=66...(10) QE TYR 52 - HG2 PRO 397 far 0 99 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.4-6.5 HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 7.4-9.0 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 8.3-9.4 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 9.6-10.0 Violated in 20 structures by 1.26 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 4.3-4.7 40/2.3=84, 3421/2.3=80, ~232=66, 249/3405=64...(13) QD TYR 52 - HG3 PRO 397 far 0 85 0 - 7.2-7.7 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.47: HA GLN 101 + HA PRO 98 OK 47 89 53 100 5.5-5.7 2.9/3438=89, 3.6/3437=75, 5.0/3448=58, 6.2/3435=46...(10) Violated in 20 structures by 0.09 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 4.5=100 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 = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 4.7-4.8 224/3.6=75, 454/3438=75, 3453/5.4=48, 246/5.0=48...(17) H ARG 103 - HA PRO 98 far 0 95 0 - 5.4-6.1 Violated in 2 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 + HA PRO 98 far 0 99 0 - 5.7-5.9 H GLY 57 + HA PRO 98 far 0 95 0 - 9.9-10.5 Violated in 20 structures by 0.33 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 2.7-3.3 467/3438=65, 2.9/3448=65, 3.6/3433=48, ~1796=47...(11) H GLY 106 - HA PRO 98 far 0 60 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 4.1-4.3 469=76, 454/3435=53, 467/3437=48, 453/3.6=48...(16) H GLY 127 - HA PRO 98 far 0 98 0 - 6.5-20.6 Violated in 1 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 4.3-4.4 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.64: H ARG 103 + HB VAL 104 OK 64 65 98 100 4.3-5.3 3583/1.9=95, 486/4.0=91, 495/4.4=73, 3572/3.0=70...(15) H ILE 100 - HB VAL 104 far 0 71 0 - 5.8-7.6 H ILE 100 - HB3 PRO 98 far 0 99 0 - 6.4-6.5 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.5-8.2 Violated in 1 structures by 0.02 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 9.6-9.7 Violated in 20 structures by 4.72 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.7-2.8 1190/2.5=88, 5.6=88, 465/1.8=86, 1192/8.2=26...(6) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 3.9-3.9 5.6=95, 1190/2.5=90, 3444/1.8=85, 6.5/3398=45...(8) H GLU 99 - HD2 PRO 126 far 0 86 0 - 8.2-18.4 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 = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.6-2.7 2.5=100 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 = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.4-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 2.8-3.5 1796/2.3=85, 2.9/3437=68, 1793/3438=53, 5.0/3433=39...(8) QB ALA 55 - HA PRO 98 far 0 98 0 - 9.2-10.1 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: HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.7-5.9 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 6.7-7.1 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 8.7-10.5 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 9.9-11.1 Violated in 20 structures by 0.79 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.8-2.9 243=88, 3453/2.1=76, 3.6/1411=67, 1674/1613=51...(17) H ARG 103 - QG GLU 99 far 0 87 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.8-3.9 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 2.1-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.4-3.2 4.0=85, 243/2.1=76, 224/3.2=57, 1674/1612=40...(16) H ARG 103 - QB GLU 99 far 0 99 0 - 6.0-6.6 H GLU 67 - HB2 GLU 413 far 0 38 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 14 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.3-6.0 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.4-13.7 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.0-6.8 QG PRO 126 - QG GLU 99 far 0 83 0 - 7.2-14.4 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 7.4-8.8 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 8.1-10.3 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.3-11.6 QG PRO 126 - QG GLU 399 far 0 83 0 - 8.4-18.8 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.7-9.4 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 9.1-18.0 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 9.4-11.4 QB GLU 99 - QG GLU 399 far 0 100 0 - 9.6-10.7 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 10.0-13.4 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 = 0.54: HB2 ARG 103 + HA ILE 100 OK 54 60 95 95 2.6-4.0 2.9/3548=52, 3.3/3461=46, 2.9/3549=43, 4.7/737=33...(8) QB ARG 123 - HA ILE 100 far 2 99 3 - 4.0-6.7 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.6-5.8 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.8-6.0 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 6.6-15.0 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.4-8.6 Violated in 2 structures by 0.02 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLN 101 + HB ILE 100 far 0 90 0 - 4.7-5.4 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.4-5.7 HG3 GLN 101 + HB ILE 100 far 0 96 0 - 6.3-6.9 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 7.1-7.6 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 8.5-13.8 QG PRO 126 + HB ILE 100 far 0 65 0 - 8.7-13.8 Violated in 20 structures by 0.68 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 4.2-4.7 1613/2.1=79, 3475/2.9=67, 3477/2.9=65, ~1612=60...(12) QG GLU 125 - HB ILE 100 far 0 97 0 - 6.7-12.6 QB GLN 107 - HB ILE 100 far 0 92 0 - 8.1-10.6 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.7-15.6 Violated in 2 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 97 + HB ILE 100 far 0 99 0 - 6.4-6.9 Violated in 20 structures by 1.28 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 3.9-4.5 3378=91, 2728/631=82, 1614/2.1=77, 240/4.0=64...(20) QD ARG 103 - HB ILE 100 far 0 96 0 - 5.7-7.5 QD ARG 124 - HB ILE 100 far 0 97 0 - 9.4-12.2 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 3.9-4.4 2.9/3494=93, 3331/3463=76, 6.1=71, ~1677=62...(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 = 0.27: QD ARG 103 + HA ILE 100 OK 27 97 28 99 4.0-6.0 2.5/3548=73, 3.3/3455=70, 2.5/3549=62, 4007/4005=48...(9) HD3 PRO 97 - HA ILE 100 far 0 87 0 - 5.6-5.8 Violated in 16 structures by 0.62 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 3.0-3.8 2.1/3464=71, 3468/2.9=61, 1140/3494=53, 3470/2.9=46...(18) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 2.7-3.7 3472/631=82, 2.1/3463=77, 3469/2.9=58, 3327/3459=52...(17) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + QG2 ILE 100 far 0 100 0 - 3.6-4.2 QD2 LEU 96 + QG2 ILE 400 far 0 100 0 - 8.3-8.9 Violated in 20 structures by 0.71 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 6 assignments used, quality = 0.85: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 30 87 40 86 2.3-3.8 3.1/3468=21, 3517/3476=18, 3.1/3469=18, 4.8/3375=16...(15) QG2 ILE 100 - HG12 ILE 100 far 0 100 0 - 3.2-3.2 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.3-9.7 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 8.3-9.2 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 9.9-11.2 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 2.6-4.2 3463/2.9=69, 2.1/3469=67, ~3472=66, 3951/3953=65...(22) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.8-3.4 3472/2.1=99, 2.1/3468=84, 3464/2.9=75, 3949/3953=72...(21) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 4.2-5.4 3468/1.8=96, 3463/2.9=87, ~3472=85, 2.1/3471=82...(19) Violated in 0 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 3.1-4.4 3472/2.1=100, 3469/1.8=89, 3464/2.9=82, 2.1/3470=75...(18) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.7-2.1 3327/2728=39, 4182/4114=35, 3413/2731=35, 3464/631=34...(27) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.37 A increased from 3.89 A): 2 out of 9 assignments used, quality = 0.94: QB GLU 99 + HG13 ILE 100 OK 90 97 93 100 2.9-4.5 2.1/3475=71, 3453/233=63, ~2230=53, ~3477=50...(14) HB2 GLN 101 + HG13 ILE 100 OK 37 100 38 100 3.7-5.2 3476/1.8=91, 1134/3491=54, 3532/233=54, 3506/3470=34...(13) HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 4.6-4.9 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.2-7.7 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 7.5-8.3 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 7.6-15.2 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 8.2-10.3 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.6-15.0 HB3 PRO 97 - HG13 ILE 400 far 0 81 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.7-3.1 3477/1.8=76, 1613/3.2=68, 3457/2.9=60, 2.1/3474=54...(13) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 5.6-13.7 QG GLU 99 - HG13 ILE 400 far 0 89 0 - 9.5-11.7 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 9.9-19.5 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.92: HB2 GLN 101 + HG12 ILE 100 OK 92 99 100 93 3.3-3.6 1134/3493=40, 3532/237=37, 3506/3468=28, 6.1/3482=20...(13) QB GLU 99 - HG12 ILE 100 far 0 89 0 - 4.1-5.9 HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.7-5.8 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 5.5-6.2 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.5-7.4 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 8.1-9.7 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 9.0-15.8 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.2-15.6 Violated in 0 structures by 0.00 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.60 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.9-4.5 3475/1.8=81, 1613/3.2=71, 3457/2.9=63, 4.7/237=58...(13) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.9-14.3 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 9.1-12.1 Violated in 1 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.2-3.1 2728/2.1=97, 240/233=75, ~2731=74, ~3412=74...(20) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 7.2-8.9 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 400 far 0 63 0 - 7.0-7.7 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 7.9-8.9 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 9.0-10.5 Violated in 20 structures by 2.34 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 10 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.6-4.1 3375=98, 2731/2.1=90, 2.3/3386=83, ~2728=70...(20) HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 5.9-7.0 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 6.4-7.5 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 6.7-8.0 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 7.5-17.1 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 7.8-9.7 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.1-8.8 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.1-15.9 HD2 PRO 97 - HG12 ILE 400 far 0 98 0 - 9.5-10.5 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 8 assignments used, quality = 0.00: HA VAL 104 + HB ILE 100 far 0 96 0 - 5.6-6.7 HD2 PRO 97 + HB ILE 100 far 0 98 0 - 5.6-6.2 HD3 PRO 58 + HB ILE 400 far 0 99 0 - 5.8-6.4 QA GLY 128 + HB ILE 100 far 0 60 0 - 8.4-15.0 HD2 PRO 126 + HB ILE 100 far 0 95 0 - 8.5-13.7 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 8.6-9.2 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 9.3-10.3 HA GLU 54 + HB ILE 400 far 0 78 0 - 9.5-10.5 Violated in 20 structures by 0.37 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.50 A increased from 4.58 A): 1 out of 6 assignments used, quality = 0.81: HA ARG 123 + QD1 ILE 100 OK 81 89 95 96 4.2-5.6 4.4/2729=74, ~4039=62, 4021/3.0=47, ~1302=26 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 6.4-8.1 HB THR 56 - QD1 ILE 400 far 0 85 0 - 8.9-10.0 HB THR 56 - QD1 ILE 100 far 0 85 0 - 8.9-10.4 HA ARG 123 - QD1 ILE 400 far 0 89 0 - 9.4-11.4 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 9.5-10.3 Violated in 5 structures by 0.02 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + QD1 ILE 100 OK 95 100 100 95 3.7-4.1 2.2/3486=57, 237=45, 228/2728=42, 3423/2731=34...(7) QE TYR 52 + QD1 ILE 400 OK 61 100 98 63 3.7-4.0 237=46, 4040/4026=30 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.53 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 4.1-4.3 249=85, 40/2731=74, 252/3472=71, 241/2728=60...(6) QD TYR 52 - QD1 ILE 400 far 0 98 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 2 out of 7 assignments used, quality = 0.73: H LEU 96 + QD1 ILE 100 OK 64 95 68 100 5.5-5.6 1189/3472=82, 4.8/2728=77, 4.8/2731=74, 7.1/3396=38...(8) HE22 GLN 59 + QD1 ILE 400 OK 25 99 100 26 4.1-5.5 1.7/851=25 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 6.9-7.3 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 8.2-9.5 H LEU 96 - QD1 ILE 400 far 0 95 0 - 8.9-9.4 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 9.1-9.6 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.2-3.5 237/2.1=83, 233/2.1=80, 1674/3.0=58, 3495/631=57...(23) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.2-6.7 H ILE 100 - QD1 ILE 400 far 0 100 0 - 9.1-10.0 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 6 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 3.5-3.8 454/3488=72, 3491/2.1=64, 4.5/631=62, 1137/2.1=59...(17) H GLN 59 - QD1 ILE 400 far 0 100 0 - 5.3-5.7 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.8-7.6 H GLN 59 - QD1 ILE 100 far 0 100 0 - 8.6-8.9 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.9-14.4 H GLN 101 - QD1 ILE 400 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.7-1.9 233=96, 237/1.8=84, 3488/2.1=66, 3.0/424=61...(19) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.0-3.4 454/233=87, 5.2=82, 3489/2.1=81, 3494/2.9=81...(20) H GLN 59 - HG13 ILE 400 far 0 99 0 - 8.5-9.0 H GLY 127 - HG13 ILE 100 far 0 99 0 - 8.5-17.6 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.1-3.3 237=95, 233/1.8=77, 3488/2.1=62, 3.0/3482=54...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.9-2.5 231/237=83, 3494/2.9=73, 1134/3476=72, 1677/3.2=65...(20) H GLN 59 - HG12 ILE 400 far 0 81 0 - 7.1-8.0 H ALA 116 - HG12 ILE 100 far 0 100 0 - 8.3-9.7 H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.9-17.1 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 3.1-3.6 1136=78, 1677/2.1=61, 231/3495=58, 3493/2.9=48...(19) H GLN 59 - HB ILE 400 far 0 93 0 - 7.3-8.0 H ALA 116 - HB ILE 100 far 0 100 0 - 8.0-8.9 H GLY 127 - HB ILE 100 far 0 93 0 - 8.6-14.8 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.5-3.7 4.0=94, 237/2.9=69, 1674/2.1=68, 233/2.9=66...(21) H ARG 103 - HB ILE 100 far 0 98 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 94 98 100 96 3.2-3.7 4.0/3455=41, 3994/4005=33, 230/3497=32, 1963/3461=31...(11) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.80: H ALA 102 + HA ILE 100 OK 80 81 100 100 4.0-4.6 457/3.6=67, 6.9=41, 230/3496=40, 1214/6.1=39...(17) H GLY 106 - HA ILE 100 far 0 99 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.1-14.6 H GLN 59 - HA ILE 400 far 0 93 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 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 2.2-2.5 3331=100, 3591/3501=60, 3.1/3509=53, 1140/2.9=47...(30) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.93: QQG VAL 104 + HA GLN 101 OK 93 95 100 99 1.8-2.4 3591/3331=44, 3597=42, 1.9/3598=41, 3504/656=39...(12) QD1 LEU 122 - HA GLN 101 far 2 90 3 - 3.1-5.2 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.4-7.4 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 4.7-4.9 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 5.2-5.4 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 3.8-4.6 2.1/3331=99, 1752=96, 3.1/3509=87, 1141/2.9=71...(28) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 96 + HG2 GLN 101 OK 91 93 98 100 2.9-3.4 3324=81, 4092/1.8=64, 3.1/4096=61, 3331/656=53...(27) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 6.1-6.8 Violated in 1 structures by 0.04 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.71 A increased from 3.30 A): 1 out of 11 assignments used, quality = 0.91: QQG VAL 104 + HG2 GLN 101 OK 91 94 98 98 2.5-3.6 3596=74, 3501/656=53, 3591/3324=45, 4093/1.8=35...(10) QQG VAL 104 - QG GLN 105 far 8 62 13 - 3.4-4.3 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.4-7.5 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.6-5.9 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.7-7.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.8-9.7 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 7.0-7.2 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.8-8.7 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 8.8-9.7 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.9-9.6 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.4-11.4 Violated in 1 structures by 0.01 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG2 GLN 101 OK 97 100 98 100 4.4-4.6 2.1/3503=98, 3.1/4096=91, ~4092=73, 3592/3596=73...(26) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 8.2-8.8 Violated in 1 structures by 0.03 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 3.4-3.8 3331/3.0=80, 3324/437=73, 3513/1.8=69, 1140/1134=67...(34) Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 3.8-4.3 2.1/3506=94, 4064/1.8=82, 3.7/3345=76, ~3512=73...(37) 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 8 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 60 92 70 93 2.0-4.3 1.9/3501=64, 3598=37, 728/738=33, 3589/3331=30...(7) HG LEU 122 - HA GLN 101 far 0 90 0 - 6.0-8.5 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.1-8.3 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.4-9.9 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 8.5-9.3 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 9.4-16.5 HB2 GLU 53 - HA GLN 101 far 0 76 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 3.1-3.9 3.1/3331=62, 3339=54, 1.8/3335=43, 3337/434=42...(29) QG ARG 108 - HA GLN 101 far 0 97 0 - 8.5-10.7 QB ALA 117 - HA GLN 101 far 0 90 0 - 9.1-9.9 Violated in 1 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.5-5.7 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 5.7-6.7 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 6.3-19.2 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 1 out of 14 assignments used, quality = 0.76: HB3 LEU 96 + HB3 GLN 101 OK 76 76 100 100 3.3-3.5 3599/3.0=53, 3517/1.8=48, 3.1/3513=33, ~4096=31...(29) QD2 LEU 122 - HB3 GLU 125 far 2 36 5 - 3.2-8.5 QQG VAL 104 - HB3 GLN 101 far 0 71 0 - 3.9-4.3 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 5.1-9.4 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.3-7.1 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.5-10.0 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.6-5.9 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.0-9.1 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 6.2-6.5 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.5-11.5 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.1-13.0 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.8-11.8 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 9.9-16.9 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.5-4.9 4062/1.8=88, 3.1/3512=88, 3331/3.0=87, 3503/3.0=81...(29) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.1-13.5 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 = 0.47: QD2 LEU 96 + HB3 GLN 101 OK 47 85 55 100 5.2-5.7 3.1/3512=95, 2.1/3513=88, 4060/1.8=84, ~3506=74...(31) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 9.1-13.8 Violated in 9 structures by 0.08 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 3.0-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 2 out of 14 assignments used, quality = 0.83: HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 1.6-1.9 3512/1.8=79, 3599/3.0=58, 3.0/3345=43, 3.1/3506=43...(33) QQG VAL 104 + HB2 GLN 101 OK 31 71 45 98 3.7-4.1 3501/3.0=58, 3504/437=53, 1211/1213=33, ~3598=31...(12) QD2 LEU 122 - HB2 GLU 125 far 0 44 0 - 3.9-9.2 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 4.5-4.7 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 4.9-7.1 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.6-5.8 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.8-9.2 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.1-10.7 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.2-10.1 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.2-14.1 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 7.5-12.2 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.6-12.5 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 9.5-10.3 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 9.6-17.7 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + HG2 GLN 101 far 0 100 0 - 5.5-5.7 HA PRO 97 + QG GLN 105 far 0 71 0 - 9.2-10.6 Violated in 20 structures by 1.15 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 59 + HA GLN 401 far 2 97 3 - 5.6-7.5 H LEU 96 + HA GLN 101 far 0 97 0 - 5.8-6.2 HE22 GLN 107 + HA GLN 101 far 0 73 0 - 6.5-8.3 QD PHE 92 + HA GLN 101 far 0 99 0 - 7.3-7.8 Violated in 2 structures by 0.00 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.9-4.4 244=90, 230/3.6=75, 486/738=60, 242/5.0=52...(14) H ILE 100 - HA GLN 101 far 0 99 0 - 4.9-5.0 Violated in 2 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 4.8-4.9 475=98, 1197/3.0=88, 1194/656=87, 3.5/4089=82...(12) HE21 GLN 59 - HA GLN 401 far 0 99 0 - 5.4-5.9 H LEU 122 - HA GLN 101 far 0 81 0 - 7.8-9.1 H ALA 95 - HA GLN 101 far 0 97 0 - 7.9-8.3 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 4 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H GLN 59 - HA GLN 401 far 0 93 0 - 8.2-8.8 H ALA 116 - HA GLN 101 far 0 100 0 - 8.3-8.8 H GLY 127 - HA GLN 101 far 0 93 0 - 8.4-17.3 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.0-3.7 738=82, 3.2/3501=72, 728/3598=49, 486/3522=49...(12) H GLY 121 - HA GLN 101 far 0 90 0 - 8.6-10.5 H ARG 124 - HA GLN 101 far 0 83 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.88 A increased from 4.59 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 100 100 100 100 4.6-4.7 231/3531=86, 3532/1.8=86, 6.8=38, 3495/6.4=37...(14) H ARG 103 + HB3 GLN 101 OK 42 99 43 100 4.7-5.3 230/1214=83, 3522/3.0=72, 4102/3.0=55, 242/5.6=54...(7) H ILE 100 - HB3 GLU 125 far 0 72 0 - 5.3-14.5 H ARG 103 - HB3 GLU 125 far 0 70 0 - 6.8-15.2 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 4 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.3-2.8 1214=97, 1213/1.8=85, 457/3531=58, 4104/3.0=51...(15) H ALA 102 - HB3 GLU 125 far 0 71 0 - 6.9-16.9 H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.5-8.2 H GLY 106 - HB3 GLU 125 far 0 53 0 - 10.0-18.3 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 4 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.7-2.9 1134/1.8=85, 4.0=80, 457/1214=49, 4109/3.0=42...(21) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.2-7.7 H GLN 101 - HB3 GLU 125 far 0 63 0 - 7.2-15.8 H GLY 127 - HB3 GLN 101 far 0 81 0 - 7.9-19.7 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HB2 GLN 101 OK 100 100 100 100 4.2-4.4 454/1134=89, 237/3476=75, 3529/1.8=50, 3495/6.4=32...(15) H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.4-5.9 H ILE 100 - HB2 GLU 125 far 0 84 0 - 6.8-15.5 H ARG 103 - HB2 GLU 125 far 0 82 0 - 7.5-16.1 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 3.5-3.8 1213=96, 1214/1.8=86, 467/1134=67, 4104/3.0=41...(17) H ALA 102 - HB2 GLU 125 far 0 77 0 - 7.7-17.6 H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.2-8.9 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 4 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 0 83 0 - 4.5-8.8 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.4-6.0 H GLY 121 + HB2 GLU 125 far 0 62 0 - 5.5-12.6 H VAL 104 + HB2 GLU 125 far 0 62 0 - 8.8-15.6 Violated in 20 structures by 1.14 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.3 1134=78, 1135/1.8=66, 231/3532=38, 457/1213=37...(20) H GLY 127 - HB2 GLU 125 far 7 44 15 - 2.6-8.1 H GLN 101 - HB2 GLU 125 far 0 59 0 - 8.5-16.6 H GLN 59 - HB2 GLN 401 far 0 60 0 - 8.7-9.1 H GLY 127 - HB2 GLN 101 far 0 60 0 - 9.0-19.4 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 3.0=100 QE PHE 47 - HA LEU 86 far 2 63 3 - 3.3-5.8 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 3.6-5.2 H GLU 67 - HA LEU 386 far 0 33 0 - 7.3-10.6 H ILE 100 - HA ARG 103 far 0 100 0 - 7.4-8.2 H TRP 72 - HA LEU 86 far 0 62 0 - 9.5-11.6 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 6 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 8.0-12.4 H ARG 70 - HA LEU 86 far 0 62 0 - 8.6-10.0 H LEU 73 - HA LEU 86 far 0 54 0 - 9.5-11.2 H ARG 70 - HA LEU 386 far 0 62 0 - 9.5-11.6 H GLY 121 - HA ARG 103 far 0 99 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.5-8.8 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.3-12.1 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 8.6-9.7 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.2-10.9 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 9.5-15.4 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 122 + HB2 ARG 103 OK 81 85 100 96 1.8-3.1 3556/1.8=33, 4007/3.3=32, 3994/3568=24, ~3556=19...(22) QD2 LEU 122 + HB2 ARG 103 OK 58 83 78 90 1.8-3.6 3556/1.8=33, 4036/2.9=30, 4008/3.3=25, ~4007=20...(17) QG2 ILE 100 - HB2 ARG 103 far 0 96 0 - 3.5-5.1 QQG VAL 104 - HB2 ARG 103 far 0 90 0 - 3.6-5.0 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.9-7.0 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.88 A increased from 3.45 A): 1 out of 5 assignments used, quality = 0.85: HA ARG 103 + HG3 ARG 103 OK 85 100 85 100 2.2-4.1 3.9=97, 3552/2.5=65, 3.0/3562=55, 3545/1.8=48...(14) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 4.8-9.9 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.8-9.6 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 8.7-10.4 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 9.4-10.6 Violated in 3 structures by 0.04 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.70 A increased from 3.48 A): 2 out of 9 assignments used, quality = 0.98: HA ARG 103 + HG2 ARG 103 OK 95 100 95 100 2.6-3.8 3.9=84, 3.0/448=76, 3544/1.8=69, 3552/2.5=60...(13) HA LEU 86 + HG LEU 86 OK 62 62 100 100 3.2-3.8 3.7=100 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 4.9-9.7 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.6-9.1 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 7.1-9.7 HA GLU 67 - HG LEU 386 far 0 31 0 - 7.8-10.9 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.8-9.6 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.5-12.5 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.75 A increased from 3.16 A): 2 out of 8 assignments used, quality = 0.77: QD2 LEU 122 + QD ARG 103 OK 59 63 98 97 2.0-3.8 2.1/4007=64, 4008=44, 4036/2.5=29, 3543/3.3=24...(16) QD1 LEU 122 + QD ARG 103 OK 42 65 65 99 2.8-4.0 4007=55, 2.1/4008=51, 3543/3.3=33, ~4036=26...(22) QQG VAL 104 - QD ARG 103 far 4 73 5 - 3.3-6.1 QD2 LEU 118 - QD ARG 103 far 2 85 3 - 3.6-8.2 QG2 ILE 100 - QD ARG 103 far 0 100 0 - 4.6-6.5 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 6.9-8.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.9-9.8 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 12 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 3.5-8.6 HA LEU 73 - HG LEU 86 far 0 53 0 - 4.7-6.8 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 4.9-9.4 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 6.0-12.2 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 6.3-10.0 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.4-10.2 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 7.1-10.9 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 7.2-13.1 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.8-9.6 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 9.0-12.4 HD2 ARG 108 - HG2 ARG 103 far 0 83 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.31 A increased from 3.83 A): 1 out of 7 assignments used, quality = 0.84: HA ILE 100 + HG2 ARG 103 OK 84 97 88 99 2.2-4.6 3455/2.9=67, 3461/2.5=61, 3549/1.8=59, 737/4.8=31...(9) HA ILE 100 - HG2 ARG 123 far 2 92 3 - 4.4-8.0 QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.5-7.1 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.5-9.8 HB3 SER 79 - HG LEU 86 far 0 65 0 - 6.2-11.3 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 6.8-9.4 HA GLN 71 - HG LEU 86 far 0 44 0 - 9.0-11.4 Violated in 2 structures by 0.02 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.98 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 100 + HG3 ARG 103 OK 100 100 100 100 2.9-4.8 3548/1.8=91, 3455/2.9=84, 3461/2.5=79, 737/4.8=48...(8) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 5.3-7.4 Violated in 0 structures by 0.00 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 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 4.2-8.2 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.8-9.4 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 6.9-11.0 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.0-12.4 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.4-10.0 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 1 out of 3 assignments used, quality = 0.51: HA ARG 46 + QD ARG 46 OK 51 61 90 94 2.3-3.9 4.4=56, 2.9/661=51, ~664=33, ~1961=28...(6) HA ILE 100 - QD ARG 103 far 0 100 0 - 4.0-6.0 HA GLN 71 - QD ARG 46 far 0 55 0 - 9.3-13.6 Violated in 2 structures by 0.02 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.98: HA ARG 103 + QD ARG 103 OK 98 99 100 100 2.0-3.7 445=85, 3544/2.5=58, 3.0/3560=45, 3545/2.5=37...(15) HA LEU 118 - QD ARG 103 far 2 87 3 - 3.6-8.2 HA GLU 99 - QD ARG 103 far 0 76 0 - 5.7-8.7 HA PRO 98 - QD ARG 103 far 0 95 0 - 7.3-9.5 Violated in 2 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 3 out of 15 assignments used, quality = 0.91: QG2 ILE 100 + HG3 ARG 123 OK 72 98 78 95 2.6-4.3 4039/2.5=70, 625/1.8=33, ~2729=32, ~4026=31...(8) QD2 LEU 122 + HG3 ARG 103 OK 51 63 85 96 1.9-4.6 3546/2.5=43, ~4007=42, 3543/2.9=30, 3556/2.9=30...(15) QD1 LEU 122 + HG3 ARG 103 OK 36 65 55 99 1.9-4.4 4007/2.5=45, 3543/2.9=42, ~4008=32, 3556/2.9=30...(20) QD1 ILE 100 - HG3 ARG 123 far 9 86 10 - 3.6-5.8 QG2 ILE 100 - HG3 ARG 103 far 7 100 8 - 3.7-6.1 QQG VAL 104 - HG3 ARG 103 far 4 73 5 - 3.3-6.3 QD2 LEU 122 - HG3 ARG 123 far 0 59 0 - 4.5-8.4 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.3-9.5 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 5.8-7.8 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 6.1-8.0 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.7-9.8 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 7.6-10.2 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 7.8-9.1 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 8.7-11.4 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 9.4-11.6 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 18 assignments used, quality = 0.91: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG2 ARG 123 OK 47 78 73 83 1.9-5.0 4039/2.5=41, 625=25, ~2729=16, ~4026=15...(9) QD2 LEU 122 + HG2 ARG 103 OK 45 95 53 91 1.9-4.7 4036/1.8=39, 4008/2.5=30, ~4007=22, 3556/2.9=22...(15) QD1 LEU 122 + HG2 ARG 103 OK 23 96 25 95 1.8-4.1 4007/2.5=37, 3543/448=28, 4005/3548=23, 4036/1.8=22...(19) QD1 ILE 100 - HG2 ARG 123 far 12 97 13 - 2.9-6.4 QQG VAL 104 - HG2 ARG 103 far 2 98 3 - 2.1-6.1 QD2 LEU 122 - HG2 ARG 123 far 0 89 0 - 3.2-8.0 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.7-5.5 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.7-7.7 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.9-7.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.7-9.3 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 7.1-8.9 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 7.5-10.6 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 8.5-11.0 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 8.6-12.0 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 9.3-11.2 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 11 assignments used, quality = 0.98: QD2 LEU 122 + HB3 ARG 103 OK 85 95 95 95 1.9-3.9 4036/2.9=36, 3543/1.8=31, 4008/3.3=30, ~3543=25...(17) QD1 LEU 122 + HB3 ARG 103 OK 84 96 90 98 1.9-4.0 3543/1.8=43, 4007/3.3=39, 3994/3566=29, 4036/2.9=20...(22) QQG VAL 104 - HB3 ARG 103 far 0 98 0 - 4.3-5.7 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 4.5-8.7 QG2 ILE 100 - HB3 ARG 103 far 0 85 0 - 4.7-6.5 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.6-8.0 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.9-9.5 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 7.2-8.4 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.5-10.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.3-11.7 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.3-2.9 2.9=100 HB3 LEU 89 - HA LEU 86 poor 17 68 25 - 1.9-4.5 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 4.12 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 102 + HA ARG 103 OK 99 100 100 99 3.8-3.9 242/3.0=80, 5.1=54, ~230=32, ~458=32...(11) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.68 A increased from 3.10 A): 2 out of 9 assignments used, quality = 0.77: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 3.2-3.7 4.0=78, 3077/3.0=58, 2.1/830=50, 1105/3.6=43...(14) QD1 LEU 122 + HA ARG 103 OK 26 85 33 94 3.5-4.6 3543/3.0=36, 4007/3552=36, 3994/3.0=35, 3556/3.0=29...(15) QD2 LEU 122 - HA ARG 103 far 14 83 18 - 3.5-5.1 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-5.0 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.6-7.1 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 6.1-7.4 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.5-8.5 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 6 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 3.2-4.5 3.0/3552=77, 3562/2.5=73, 3568/3.3=70, 3566/3.3=69...(21) H ILE 100 - QD ARG 103 far 0 100 0 - 6.3-8.3 QE PHE 47 - QD ARG 46 far 0 97 0 - 7.3-8.8 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.5-11.7 H GLU 67 - QD ARG 46 far 0 75 0 - 9.3-12.4 H TRP 72 - QD ARG 46 far 0 75 0 - 9.7-13.1 Violated in 2 structures by 0.00 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.27 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 3.7-5.2 729=91, 3.6/3552=85, 3569/3.3=84, 486/3560=77...(11) H ARG 124 - QD ARG 103 far 7 71 10 - 4.4-9.5 H GLY 121 - QD ARG 103 far 0 97 0 - 5.8-9.6 H GLU 41 - QD ARG 46 far 0 88 0 - 8.1-9.0 H ARG 70 - QD ARG 46 far 0 87 0 - 9.6-12.4 Violated in 1 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.08 A increased from 3.84 A): 1 out of 5 assignments used, quality = 0.74: H ARG 103 + HG3 ARG 103 OK 74 85 88 100 2.3-4.3 3.0/3544=64, 1963/2.5=56, 5.0=55, 3568/2.9=51...(21) H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.5-7.2 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.8-8.3 H ARG 103 - HG3 ARG 123 far 0 81 0 - 8.8-11.0 H ILE 100 - HG3 ARG 423 far 0 89 0 - 9.8-13.2 Violated in 2 structures by 0.02 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.60 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.91: H ARG 123 + HG3 ARG 123 OK 91 93 98 100 3.8-4.6 3565/1.8=87, 3.0/1232=85, 5.0=78, 1300/2.5=77...(16) H ARG 123 - HG3 ARG 103 far 0 97 0 - 5.3-8.7 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.3-11.4 Violated in 1 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 3 out of 9 assignments used, quality = 0.92: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.1-3.8 3562/1.8=72, 4.0/448=64, 1963/2.5=53, 239/3.9=52...(20) HZ2 TRP 72 + HG LEU 86 OK 33 60 55 100 1.7-4.9 194/2.1=65, 193/2.1=63, 191/3.0=58, 138/3.7=35...(14) HH2 TRP 72 + HG LEU 86 OK 20 44 48 96 2.8-5.5 ~194=39, ~193=38, ~191=31, ~3081=29...(13) QE PHE 47 - HG LEU 86 poor 14 63 23 - 3.3-6.6 H ILE 100 - HG2 ARG 103 far 0 93 0 - 4.7-7.2 H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.3-9.1 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.8-11.1 H GLU 67 - HG LEU 386 far 0 58 0 - 9.2-11.5 H GLU 67 - HG LEU 86 far 0 58 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 4.20 A increased from 3.95 A): 1 out of 4 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.7-4.1 1300/2.5=73, 3563/1.8=67, 3.0/4034=65, 5.0=60...(17) H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.4-8.1 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.2-11.2 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 3.2-3.6 4.0=78, 3568/1.8=76, 239/3.0=69, 486/4.7=38...(23) H ILE 100 - HB3 ARG 103 far 0 100 0 - 6.9-8.3 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.5-8.1 H GLU 67 - QB ARG 46 far 0 29 0 - 8.1-10.2 H ILE 100 - HB2 ARG 124 far 0 45 0 - 8.7-13.1 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.0-11.0 H ARG 103 - HB2 ARG 124 far 0 46 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.84: H VAL 104 + HB3 ARG 103 OK 79 97 83 99 3.0-4.2 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=36...(12) H ARG 124 + HB2 ARG 124 OK 26 26 98 100 2.4-3.9 4.0=95, 1338/1.8=49, ~573=33, 5.0/4051=30...(9) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.4-9.9 H ARG 124 - HB3 ARG 103 far 0 71 0 - 6.2-10.3 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.7-10.4 H ARG 70 - QB ARG 46 far 0 52 0 - 9.6-11.3 H GLU 41 - QB ARG 46 far 0 53 0 - 9.6-10.6 H VAL 104 - HB2 ARG 124 far 0 41 0 - 10.0-14.1 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 2.1-2.7 4.0=72, 3566/1.8=70, 239/3.0=66, 486/3569=44...(23) H ILE 100 - HB2 ARG 103 far 0 100 0 - 5.2-6.6 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.2-3.2 4.7=63, 486/3568=61, 3567/1.8=58, 4.8/448=48...(14) H ARG 124 - HB2 ARG 103 far 0 71 0 - 5.2-9.9 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.0-9.5 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 4 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.9 5.3=78, 3.0/3572=57, ~486=49, ~3583=45...(14) HA LEU 118 - HA VAL 104 far 9 73 13 - 4.8-5.8 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.4-10.2 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.1-3.3 488=100, 1.7/489=97, 2.3/3588=88, 3919/3941=64...(14) HE22 GLN 59 - HA VAL 404 far 0 93 0 - 7.3-9.4 QD PHE 92 - HA VAL 104 far 0 87 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.0-5.3 486/3.0=99, 3583/2.3=90, 495/3.6=83, 3.0/3570=80...(13) H ILE 100 - HA VAL 104 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-2.4 489=100, 1.7/488=81, 2.3/3588=69, 1238/3.0=51...(16) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.3-3.9 528=68, 1235/2.3=63, 4.4/3588=47, 509/3.6=40...(9) H SER 111 - HA VAL 104 far 0 60 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 7.2-8.5 H ARG 124 - HA VAL 104 far 0 71 0 - 8.7-12.0 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 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-2.7 728=97, 726/1.9=54, 494/3577=43, 738/3598=34...(12) H GLY 121 - HB VAL 104 far 0 97 0 - 6.3-8.8 H ARG 124 - HB VAL 104 far 0 71 0 - 8.0-11.5 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.1-9.8 Violated in 1 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.3-4.1 1219/1.9=93, 4.4=84, 637/728=81, 516/3598=45...(14) H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.0-9.8 H GLU 60 - HB VAL 404 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.63 A increased from 3.90 A): 2 out of 5 assignments used, quality = 0.79: HA LEU 118 + QQG VAL 104 OK 72 73 100 97 4.1-4.5 3.0/3593=86, ~3586=39, 3.0/3595=32, ~3907=29...(8) HA ARG 103 + QQG VAL 104 OK 26 93 28 100 4.4-5.0 4.5=100 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.8-6.4 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.8-7.8 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.75: HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 3.5-4.5 ~489=58, 488/2.3=51, ~1238=49, ~3588=48...(12) HE22 GLN 59 + QQG VAL 404 OK 30 95 50 63 3.7-5.1 1687/1681=63 QD PHE 92 - QQG VAL 104 far 0 98 0 - 4.9-5.6 H LEU 96 - QQG VAL 104 far 0 99 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 5.28 A increased from 4.97 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + QQG VAL 104 OK 99 100 100 99 4.6-5.2 165/3591=90, 167/3592=72, 1688/1681=65 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 8.9-9.9 QE PHE 92 - QQG VAL 404 far 0 100 0 - 9.0-9.7 QD PHE 50 - QQG VAL 104 far 0 60 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.8-2.2 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-2.9 3.2=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.2-4.9 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.7-6.4 H GLY 128 - QQG VAL 104 far 0 63 0 - 6.9-12.0 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.3-4.5 486/3.2=86, 495/1219=69, 239/4.5=66, 5.4=63...(20) H ILE 100 - QQG VAL 104 far 0 100 0 - 4.8-6.0 QE PHE 47 - QQG VAL 104 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.7-3.5 489/2.3=83, 1238/1.9=69, ~488=64, 1239/3593=62...(18) H GLN 107 + QQG VAL 104 OK 96 96 100 100 3.5-4.3 528/2.3=86, 1235=65, 509/1219=60, 490/5.6=48...(12) H SER 111 + QQG VAL 104 OK 41 83 95 51 4.6-5.1 1263/1681=44, 8.4/3597=8, 7.5/3595=6 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 4 89 63 6 5.1-6.0 616/3946=6 Violated in 10 structures by 0.16 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 2.6-3.6 3.1/3941=80, 3593/2.3=79, 3.1/3938=53, 1239/489=48...(9) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HA VAL 104 far 0 83 0 - 7.4-16.5 QG GLU 125 + HA VAL 104 far 0 63 0 - 8.4-13.2 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.7-9.5 Violated in 20 structures by 3.96 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 3.0-4.6 2.3/489=78, 2.3/488=76, 3936/3941=69, 1232/528=55...(11) HG3 GLN 59 - HA VAL 404 far 0 96 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.3-3.5 3591/1.9=93, 725/728=50, ~3592=44, 3500/3598=40...(7) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.3-5.2 3591/2.3=100, 3589/3.0=87, 725/3.0=78, ~3592=66 Violated in 1 structures by 0.00 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + QQG VAL 104 OK 96 100 100 96 1.7-2.0 3589/1.9=42, 2.1/3592=37, 3331/3501=33, 725/3.2=26...(12) 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 2 assignments used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.4-3.9 2.1/3591=94, ~3589=52, 1752/3501=42, 167/3580=36...(10) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.77: HB3 LEU 118 + QQG VAL 104 OK 77 92 100 84 2.5-3.0 3586/2.3=28, 1.8/3595=27, 3.0/3578=24, ~3941=21...(9) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.6-5.1 QB ALA 55 - QQG VAL 404 far 0 87 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 8 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 PRO 109 - QQG VAL 104 far 2 73 3 - 2.4-3.8 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.6-5.0 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.9-4.3 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.1-7.5 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 6.6-13.9 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.5-8.1 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.5-10.7 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 11 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 93 99 98 97 3.0-3.3 1216/1219=51, 2.5/3601=51, 3600=50, 3604/3.2=30...(10) HB2 LEU 118 + QQG VAL 104 OK 77 85 100 91 1.8-2.1 1.8/3593=66, ~3586=23, 3.0/3578=22, ~3941=19...(9) HG2 PRO 109 + QQG VAL 104 OK 42 100 100 42 1.7-2.9 2.3/3597=19, 1685/1681=15, 5.7/3634=15, 7.5/3584=1 QB GLN 59 - QQG VAL 404 far 0 99 0 - 4.5-5.1 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.0-6.0 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 6.5-7.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.8-7.6 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.2-8.3 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 7.5-9.2 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.7-9.3 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 100 2.5-3.6 3504=94, 656/3501=58, 3324/3591=56, 1.8/4093=35...(10) HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 4.4-5.9 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 6.6-7.7 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.7-8.4 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 8.1-10.3 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 8.7-9.2 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 = 0.93: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.8-2.4 3501=82, 3598/1.9=56, 738/3.2=46, 3500/3591=44...(12) HD3 PRO 109 + QQG VAL 104 OK 49 83 95 62 2.3-3.7 3.8/3634=32, 3671/1681=21, 2.3/3595=15, 529/1235=11...(7) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.77: HA GLN 101 + HB VAL 104 OK 77 87 90 99 2.0-4.3 3501/1.9=80, 738/728=66, 3500/3589=46, 516/3577=46...(7) HD3 PRO 109 - HB VAL 104 far 2 83 3 - 3.6-6.8 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.8-7.9 Violated in 3 structures by 0.03 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 13 assignments used, quality = 0.62: HB3 LEU 96 + HG2 GLN 101 OK 62 62 100 100 1.9-2.8 3512/3.0=44, ~4090=32, 1200/3.5=32, 3517/3.0=29...(26) QD1 LEU 93 - QG GLN 105 far 0 68 0 - 3.8-4.4 QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 4.7-6.5 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.6-5.9 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 6.1-7.2 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 7.0-7.2 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 7.1-8.1 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 7.1-8.2 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 8.4-9.4 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 8.8-9.7 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.9-9.6 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 9.1-10.1 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.4-11.4 Violated in 1 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.56: QQG VAL 104 + QB GLN 105 OK 56 60 100 94 3.0-3.3 3.5/1216=52, 4.7=39, 3.2/3604=34, ~3577=23...(10) HB3 LEU 96 - QB GLN 105 far 0 85 0 - 5.5-7.2 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.3-8.4 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 7.5-8.7 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.9-8.5 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 5 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 105 OK 97 100 100 97 2.7-3.1 1219/3.0=59, 4.7=43, 3595/2.5=30, 5.3/460=28...(12) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-7.0 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.1-8.2 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.6-9.9 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 8.8-9.7 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 2.7-2.8 3.0=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 2.0-2.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.50 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.88: H VAL 104 + QB GLN 105 OK 88 89 100 100 4.1-4.5 494/1216=84, 3.2/3600=78, 6.0=41, ~3601=40...(10) Violated in 1 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 4.11 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 3.6-4.0 1215=97, 1216/2.1=94, 3.0/460=77, 1219/5.3=39...(12) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.77: QG GLN 105 + QA GLY 106 OK 77 87 90 99 4.0-5.0 4108/2.5=77, 5.5=72, 460/4.5=53, 1215/5.2=52 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 9.0-9.7 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 9.2-12.2 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 9.3-11.8 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.4-11.6 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.6-10.9 Violated in 4 structures by 0.04 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 5.20 A increased from 4.90 A): 1 out of 11 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.6-5.0 4003=99, 3988/2.5=95, 1318/2.5=80, ~3995=71...(18) HB3 ARG 103 - QA GLY 106 poor 18 73 25 - 4.9-6.1 HB3 GLU 125 - QA GLY 121 poor 7 69 40 25 2.2-10.2 1337/8.2=24 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.3-9.2 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.4-7.0 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.6-7.0 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.6-9.1 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.0-9.4 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.4-9.0 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.5-9.3 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 3 assignments used, quality = 0.46: HB3 LEU 122 + QA GLY 121 OK 46 48 95 100 5.4-5.6 5.2=100 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 6.7-9.7 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 8.3-10.2 Violated in 13 structures by 0.03 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 10 assignments used, quality = 0.99: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.8-5.1 1235/2.6=80, 5.9=68, 3601/4.5=67, 1219/5.2=64...(14) QD1 LEU 122 + QA GLY 121 OK 60 62 98 100 4.5-5.1 3995/2.5=92, 2.1/4003=81, 5.6=80, ~1324=79...(18) QD2 LEU 122 + QA GLY 121 OK 33 61 55 100 2.7-5.6 3991/2.5=88, 2.1/4003=81, 5.6=80, ~1324=79...(20) QD1 LEU 122 - QA GLY 106 poor 8 95 33 27 4.5-6.5 726/8.1=10, 452/7.3=10, 456/7.7=6, 1240/506=4 QD2 LEU 122 - QA GLY 106 lone 0 93 30 1 4.4-7.2 QG2 ILE 100 - QA GLY 121 far 0 55 0 - 5.5-6.2 QQG VAL 104 - QA GLY 121 far 0 65 0 - 5.9-6.7 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.9-7.8 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.4-9.7 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 - QA GLY 106 poor 20 87 23 - 3.4-5.2 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.5-8.1 H GLN 107 - QA GLY 121 far 0 69 0 - 9.3-10.5 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 2 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.9 2.5=100 H LEU 122 - QA GLY 106 far 0 100 0 - 9.0-10.9 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 5 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 far 1 39 3 - 3.7-7.3 H VAL 104 - QA GLY 106 far 0 98 0 - 5.5-5.9 H VAL 104 - QA GLY 121 far 0 66 0 - 7.8-9.3 H ALA 115 - QA GLY 121 far 0 37 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.4-4.6 597/2.5=96, 5.1=92, 594/2.5=79, 804/5.3=58...(11) H ALA 55 - QA GLY 421 far 0 70 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.8-3.4 3935=99, 3936/2.1=65, 2.1/3933=59, ~3934=39...(14) QD2 LEU 118 + QB GLN 107 OK 61 97 63 100 3.0-3.9 2.1/3935=74, 3933=73, 3934/2.1=64, ~3936=39...(9) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 6.2-7.8 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.8-10.0 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 5.10 A increased from 4.80 A): 1 out of 1 assignment used, quality = 0.62: HD3 PRO 109 + QB GLN 107 OK 62 73 93 91 3.7-5.2 529/3.3=64, 6.6=45, 3670/3935=33, ~3707=25 Violated in 3 structures by 0.02 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 10 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 0 57 0 - 3.6-5.3 QQG VAL 104 + HA GLN 107 far 0 98 0 - 5.1-6.2 QD1 LEU 122 + HA GLN 107 far 0 96 0 - 5.9-8.5 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 6.1-9.7 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 6.6-9.2 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 6.7-7.8 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 7.0-9.3 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 8.3-10.2 QQG VAL 104 + HA ALA 61 far 0 93 0 - 8.9-10.0 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 9.5-10.3 Violated in 20 structures by 0.78 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.7-2.9 3936=69, 3935/2.1=62, 2.1/3934=54, 1244/2.3=39...(18) QD2 LEU 118 + QG GLN 107 OK 82 97 85 99 2.5-3.7 3934=67, 2.1/3936=55, 3933/2.1=47, 3915/2.3=36...(13) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 6.5-9.1 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.6-9.8 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.0-11.3 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 - 6.0-7.9 Violated in 20 structures by 2.45 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-3.1 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-4.0 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 + QB GLN 107 far 0 89 0 - 5.8-7.4 H GLU 114 + QB GLN 107 far 0 81 0 - 8.0-9.3 Violated in 20 structures by 1.54 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 107 - HA ARG 108 far 0 60 0 - 4.2-4.8 HE21 GLN 107 - HA GLN 107 far 0 85 0 - 4.2-5.1 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 5.6-7.0 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-7.4 H SER 111 - HA GLN 107 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-2.6 2.3=100 H GLN 107 + QG GLN 107 OK 85 95 90 100 1.7-3.8 1232=94, 1233/2.1=73, 491/4.5=35, 528/3588=24...(11) H SER 111 - QG GLN 107 far 0 81 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.5-3.1 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: H PHE 47 + HG3 GLN 64 far 0 63 0 - 7.4-11.4 H ALA 95 + HG3 GLN 64 far 0 99 0 - 9.3-11.8 Violated in 20 structures by 4.83 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 4.5-6.3 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 7.5-10.2 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 8.3-11.3 Violated in 20 structures by 1.57 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 poor 13 87 33 47 2.8-6.1 500/4.2=47 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.4-9.7 QA GLY 127 - QG ARG 108 far 0 73 0 - 8.6-18.2 HA GLN 91 - QG ARG 108 far 0 78 0 - 9.6-13.2 Violated in 13 structures by 0.56 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.7 3.4=100 HA GLN 107 - QG ARG 108 far 5 97 5 - 3.7-6.0 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 4.65 A increased from 3.72 A): 1 out of 10 assignments used, quality = 0.57: QQG VAL 104 + HA ARG 108 OK 57 96 90 66 3.6-5.3 1235/5.9=34, 3597/3.8=24, 3609/7.5=10, 3579/8.7=10...(6) QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.1-6.2 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 5.9-8.5 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 6.1-9.7 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.6-9.2 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 6.7-7.8 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.0-9.3 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 8.3-10.2 QQG VAL 104 - HA ALA 61 far 0 67 0 - 8.9-10.0 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 9.5-10.3 Violated in 2 structures by 0.05 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.96: HA ARG 108 + HD2 ARG 108 OK 96 100 100 96 2.0-3.8 1273/1.8=66, 3.0/3644=61, 5.1=42, ~3641=37 HA GLN 107 - HD2 ARG 108 far 2 97 3 - 3.1-7.4 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.1-12.5 Violated in 2 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.3-4.0 1273=100, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 7 97 8 - 3.2-8.0 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.0-12.8 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 7 73 10 - 2.8-7.3 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 7.0-11.3 HA GLN 91 + HD3 ARG 108 far 0 63 0 - 9.9-13.9 Violated in 19 structures by 1.59 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 + HD2 ARG 108 far 0 73 0 - 3.7-7.3 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.4-10.9 HA PRO 112 + HD2 ARG 108 far 0 87 0 - 9.7-14.3 HA GLN 91 + HD2 ARG 108 far 0 63 0 - 9.9-14.1 Violated in 20 structures by 2.20 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 4.5-7.2 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 7.4-10.8 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 7.9-13.1 Violated in 20 structures by 3.18 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 4.8-7.7 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 8.1-11.5 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 9.1-13.4 Violated in 20 structures by 2.60 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.7-3.7 3.8=94, ~3644=52, 1273/3.0=51, ~3635=35 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-4.0 3.8=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.75: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 29 100 30 97 2.0-4.2 3.8=73, 1.8/3644=67, 1273/3.0=43, ~3635=29 HD3 ARG 70 - HG2 ARG 370 far 0 64 0 - 5.3-11.1 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 = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.5-3.6 3.8=85, 3635/3.0=53, ~3641=47, ~1273=31...(6) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.4-11.3 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.4-12.3 Violated in 1 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 5.5-6.9 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 8.3-11.2 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 9.1-12.1 Violated in 20 structures by 2.28 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 14 assignments used, quality = 0.00: QD2 LEU 86 + HG2 ARG 370 far 4 79 5 - 3.3-6.9 ?HB3 LEU 73 + HG2 ARG 370 far 4 78 5 - 3.2-7.9 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 4.9-10.6 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 5.4-6.6 QG1 VAL 77 + HG2 ARG 370 far 0 72 0 - 5.6-9.6 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 6.2-8.5 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 6.4-10.6 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 7.1-11.2 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 7.3-8.6 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 7.7-11.5 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 8.1-10.6 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 8.3-11.4 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 9.1-11.8 Violated in 12 structures by 0.40 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 far 7 97 8 - 4.3-5.7 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 23 97 53 44 4.0-4.6 6.6=27, 8.2/3644=14, 508/8.6=11 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 9.4-11.9 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 2.5-4.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 8.0-12.0 Violated in 20 structures by 5.66 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD3 ARG 108 far 0 68 0 - 9.3-13.5 Violated in 20 structures by 7.02 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.6-12.0 Violated in 20 structures by 6.13 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 - 9.7-13.7 Violated in 20 structures by 8.12 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): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HG2 ARG 370 far 12 79 15 - 3.4-9.8 H ARG 74 + HG2 ARG 70 far 4 79 5 - 4.3-9.0 Violated in 14 structures by 1.22 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 + HA ALA 61 far 0 70 0 - 9.1-10.3 Violated in 20 structures by 5.90 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.1-3.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.9-2.9 2.9=100 H GLY 94 - HA ALA 61 far 0 59 0 - 5.6-6.7 H GLY 94 - HA ARG 108 far 0 87 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.9-4.1 71=100, 78/3.6=47, ~277=46, 4131/5.4=29...(9) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.74: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.4-3.6 3.6=100 H GLN 64 - HA ALA 61 far 0 74 0 - 5.0-5.9 H LEU 93 - HA ALA 61 far 0 70 0 - 8.0-9.1 H LEU 93 - HA ARG 108 far 0 97 0 - 8.5-10.1 H LEU 62 - HA ALA 361 far 0 74 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H LEU 65 + HA ALA 61 far 0 63 0 - 5.0-6.7 Violated in 20 structures by 1.14 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 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.6-4.8 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.5-11.3 QB ARG 48 - HD3 PRO 109 far 0 83 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.6-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.6-10.7 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.97 A increased from 3.74 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 118 + HD3 PRO 109 OK 75 83 90 100 3.5-4.1 3675/1.8=82, 3681/2.3=78, 3689/3.0=76, 3685/3.0=64...(14) QD1 LEU 93 + HD3 PRO 109 OK 35 76 53 88 3.3-4.6 3275=51, 2.1/3276=47, ~3266=42, 1257/5.6=11 QD2 LEU 118 - HD3 PRO 109 far 0 100 0 - 5.9-6.6 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 8.0-8.9 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 9.2-10.8 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.6-11.8 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 = 0.94: QB ALA 115 + HD3 PRO 109 OK 94 99 95 100 3.9-5.1 1682/2.3=95, 1683/3.0=90, 1684/3.0=90, 1686/1.8=85...(17) Violated in 1 structures by 0.02 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.3-5.8 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 5.8-7.1 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 6.4-7.4 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 109 far 0 99 0 - 8.0-9.2 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.1-10.6 Violated in 20 structures by 4.39 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 4.1-4.9 1682/2.3=96, 1686=93, 1683/3.0=91, 1684/3.0=90...(17) Violated in 1 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.83: QD1 LEU 118 + HD2 PRO 109 OK 83 83 100 100 2.1-2.9 3681/2.3=70, 3689/3.0=69, 3940=63, 3685/3.0=56...(15) QD2 LEU 118 - HD2 PRO 109 far 0 100 0 - 4.5-5.3 QD1 LEU 93 - HD2 PRO 109 far 0 76 0 - 4.8-6.0 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 8.3-9.3 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.5-5.7 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 4.7-6.1 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 5.6-6.8 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.2-9.3 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.8-11.0 Violated in 20 structures by 4.92 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 3.5-6.4 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.6-6.9 QB GLU 114 - HG3 PRO 109 far 0 100 0 - 4.6-6.5 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 5.5-7.1 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.2-10.3 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.76: QD1 LEU 118 + HG3 PRO 109 OK 76 83 93 100 1.8-3.9 3689/2.3=75, 3675/2.3=60, 3685/2.3=60, 3670/2.3=37...(13) QD1 LEU 93 - HG3 PRO 109 far 2 76 3 - 3.2-5.8 QD2 LEU 118 - HG3 PRO 109 far 0 100 0 - 4.4-6.3 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 7.0-8.0 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 7.7-9.7 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.8-10.4 Violated in 1 structures by 0.04 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 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 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.65: QD1 LEU 118 + HB3 PRO 109 OK 65 65 100 100 2.8-3.6 3689/1.8=90, 3681/2.3=66, 3675/3.0=53, 3924/2.3=36...(13) QD2 LEU 118 - HB3 PRO 109 far 0 97 0 - 4.9-5.3 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.0-9.3 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 8.1-9.9 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 8.8-10.2 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.9-2.5 1684/1.8=87, 1682/2.3=76, 1683=73, 2.9/1283=66...(15) Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 1 out of 10 assignments used, quality = 0.62: QD1 LEU 118 + HB2 PRO 109 OK 62 65 100 94 1.8-2.3 3685/1.8=47, 3681/2.3=43, 3675/3.0=34, 3924/2.3=22...(13) QD2 LEU 118 - HB2 PRO 109 far 0 97 0 - 3.5-4.1 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 6.0-14.2 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.0-12.4 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 6.9-14.9 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 8.6-10.3 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 8.8-14.8 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 8.8-10.3 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 8.9-10.1 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.0-10.2 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.3-7.2 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 8.2-15.5 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 8.8-10.3 Violated in 20 structures by 3.14 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 - 7.6-8.2 Violated in 20 structures by 2.91 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 126 far 0 76 0 - 4.5-17.8 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 5.6-15.4 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 5.8-14.5 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.3-6.9 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 8.3-21.1 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.4-10.8 Violated in 20 structures by 2.35 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.5-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.0-2.9 4.0=100 H GLU 113 - HB3 PRO 109 far 0 98 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.4-3.9 4.0=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.74: H ALA 115 + HG3 PRO 109 OK 74 78 95 100 3.7-5.4 2.9/1682=88, 3704/2.3=88, 3.0/3887=81, 3703/2.3=80...(20) H VAL 104 - HG3 PRO 109 far 0 100 0 - 5.3-7.0 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.9-11.8 Violated in 2 structures by 0.04 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 5.5-7.6 H ARG 124 + HG3 PRO 97 far 0 69 0 - 8.3-12.2 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.1-11.5 H VAL 104 + HG3 PRO 97 far 0 95 0 - 9.2-9.6 Violated in 20 structures by 2.14 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.4-2.7 1261=100, 3702/1.8=80, 537/4.0=79, 1262/2.3=77...(10) H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.2-7.7 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 6.4-7.9 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 2.5-3.1 1283=89, 3704/1.8=89, 2.9/3686=71, 3698/2.3=58...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 4.1-4.5 1261/1.8=97, 537/4.0=79, 1262/2.3=77, 553/2.3=76...(8) H GLN 107 - HB2 PRO 109 far 2 100 3 - 5.0-6.4 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 5.1-6.3 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 6.8-16.4 H GLN 107 - HB3 PRO 126 far 0 98 0 - 8.8-19.1 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-3.1 1283=89, 3704/1.8=89, 2.9/3686=71, 3698/2.3=58...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.90 A increased from 3.67 A): 1 out of 7 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 3.3-3.8 1283/1.8=80, 2.9/1684=66, 1286/3689=44, 3698/2.3=44...(19) H GLY 128 - HB3 PRO 126 far 0 78 0 - 4.1-6.3 H GLY 121 - HB3 PRO 126 far 0 97 0 - 5.5-13.4 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.9-8.3 H VAL 104 - HB3 PRO 126 far 0 97 0 - 7.1-16.1 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.2-10.1 H GLY 128 - HB2 PRO 109 far 0 83 0 - 10.0-18.4 Violated in 1 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 2.1-2.6 4.8=86, 1247/2.3=59, 1251/3675=52, 491/3707=25 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 2.5-3.9 529/1.8=93, 491/3706=78, ~3616=55, 1233/6.6=50...(7) HE21 GLN 107 + HD2 PRO 109 OK 75 85 100 88 3.5-4.8 3915/3939=39, 7.3/3706=36, 508/6.8=33, 3920/3675=29...(6) H SER 111 - HD2 PRO 109 far 2 95 3 - 5.3-6.4 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 3.7-4.9 529=97, 491/4.8=75, 3.3/3616=54, 3707/1.8=47...(7) H SER 111 + HD3 PRO 109 OK 90 95 95 100 4.6-6.0 1261/3.0=88, 1262/2.3=84, 3702/3.0=77, 553/3.6=70...(10) HE21 GLN 107 + HD3 PRO 109 OK 47 85 60 93 4.7-6.4 3.8/3616=50, 6.6/529=41, 3707/1.8=35, 508/6.8=33...(7) Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.5-3.2 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.96 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.82: HA PRO 109 + HA2 GLY 110 OK 82 100 85 97 4.6-5.4 5.2=85, 553/3.5=58, 3.8/3712=51 Violated in 2 structures by 0.04 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.50 A increased from 5.31 A): 1 out of 7 assignments used, quality = 0.83: HG2 PRO 109 + HA2 GLY 110 OK 83 98 85 100 4.5-6.0 1254/2.9=87, 3.8/3711=69, 6.4=64, ~1256=62 QB GLU 114 - HA2 GLY 110 far 0 89 0 - 6.5-7.7 QB GLN 59 - HA2 GLY 410 far 0 95 0 - 7.3-8.6 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 7.5-9.6 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 7.6-10.0 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 8.8-9.9 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 8.8-10.5 Violated in 4 structures by 0.06 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 93 + HA2 GLY 110 OK 96 100 98 98 1.9-4.7 1264/3.5=69, 3715/1.8=63, 1258/2.9=62, 3266/6.4=34...(6) QD1 LEU 89 + HA2 GLY 110 OK 31 93 38 90 4.1-7.0 3194/3.5=60, 3737/5.0=45, 3775/6.6=26, 3753/6.6=25 Violated in 0 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.4-4.8 5.4=100 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 7.6-9.0 HG LEU 96 - HA2 GLY 110 far 0 89 0 - 8.1-12.3 QB ALA 61 - HA2 GLY 110 far 0 100 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HA3 GLY 110 OK 98 100 100 98 1.8-3.6 1264/3.5=70, 1258/2.9=64, 3713/1.8=61, 3266/6.4=36...(6) QD1 LEU 89 + HA3 GLY 110 OK 23 93 28 91 4.1-7.1 3194/3.5=62, 3737/5.0=46, 3775/6.6=27, 3753/6.6=26 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.8-3.6 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.3-2.9 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.7-3.6 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.8 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.2-7.7 H VAL 88 - HA3 GLY 110 far 0 60 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.3-5.3 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 110 + HB3 SER 111 far 0 76 0 - 4.1-5.0 Violated in 20 structures by 0.80 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 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.9-3.4 3.8=100 H GLN 107 - HB3 SER 111 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.7-4.2 550/1.8=93, 545/3.0=66, 549/3733=59, 3861/3738=38...(10) H GLY 110 - HB3 SER 111 far 2 96 3 - 4.8-5.4 H VAL 88 - HB3 SER 111 far 0 60 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.6 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 4 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.9-6.0 HA GLN 91 - HB2 SER 111 far 0 68 0 - 8.6-9.6 HA PHE 92 - HB2 SER 111 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.28 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.58: HD3 PRO 112 + HB2 SER 111 OK 58 60 98 100 3.7-4.4 1.8/3734=83, 4.9=68, 3730/3.0=56, ~3733=52...(9) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 4.7-6.1 Violated in 3 structures by 0.01 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.6 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.3-4.7 HA ARG 108 - HA SER 111 far 0 99 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.3 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(13) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.3-4.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.5-6.6 HA ARG 66 - HA SER 411 far 0 85 0 - 9.0-11.2 HA ARG 48 - HA SER 111 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 111 far 0 85 0 - 6.5-7.2 HA PHE 92 - HA SER 111 far 0 100 0 - 6.6-7.2 HA GLN 105 - HA SER 111 far 0 92 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.1-2.1 3.8=88, 1.8/3730=69, 3734/3.0=47, 3733/3.0=40...(12) HA GLN 64 - HA SER 411 far 0 95 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 4.47 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 3.6-4.3 3763/1.8=83, 4.9=78, 3732/3.0=75, ~3728=60...(10) HA ALA 63 - HB3 SER 411 far 0 73 0 - 6.8-7.9 HA GLN 64 - HB3 SER 411 far 0 100 0 - 9.0-10.5 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 2 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 2.5-3.3 3763=87, 1.8/3728=68, 3732/3.0=64, 3733/1.8=51...(9) HA GLN 64 - HB2 SER 411 far 0 81 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.7-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.3-4.0 550=100, 3725/1.8=73, 545/3.0=61, 549/3763=58...(9) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.7-6.5 H VAL 88 - HB2 SER 111 far 0 60 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 4.55 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 89 + HA SER 111 OK 91 92 100 99 1.9-4.5 3193=88, 3194/3.0=63, 3775/3732=51, 3753/3.8=44...(7) QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.0-5.9 Violated in 1 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 8 assignments used, quality = 0.72: QB GLU 114 + HB3 SER 111 OK 72 95 100 76 2.9-4.4 3861/3725=52, ~572=37, 3856/8.8=19 HG2 PRO 109 - HB3 SER 111 far 2 100 3 - 5.2-7.0 QB GLN 59 - HB3 SER 411 far 0 98 0 - 5.4-6.6 QB GLU 85 - HB3 SER 111 far 0 78 0 - 5.6-8.0 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.3-7.4 QB GLU 67 - HB3 SER 411 far 0 81 0 - 8.3-10.6 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.5-10.3 HB2 GLU 60 - HB3 SER 411 far 0 71 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.77: HB3 PRO 109 + HB3 SER 111 OK 77 99 98 80 3.4-4.8 1261/3.8=69, 3740/1.8=35 HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.3-6.8 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.4-7.1 HG LEU 96 - HB3 SER 111 far 0 83 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 4 assignments used, quality = 0.76: HB3 PRO 109 + HB2 SER 111 OK 76 92 93 89 4.8-5.8 1261/3.8=77, 3739/1.8=52 QB ARG 66 - HB2 SER 411 far 0 97 0 - 6.5-9.0 HG LEU 96 - HB2 SER 111 far 0 100 0 - 9.6-13.0 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.8-11.2 Violated in 4 structures by 0.02 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.50 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.75: HG3 GLU 114 + HA PRO 112 OK 75 100 75 100 4.9-5.9 3866/3.5=76, 3865/3804=65, 6.2/3742=55, 3863/5.9=52...(7) HG2 PRO 58 - HA PRO 412 far 0 99 0 - 5.6-7.7 HB2 LEU 89 - HA PRO 112 far 0 100 0 - 7.1-8.2 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.8-9.3 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 8.8-10.0 Violated in 11 structures by 0.14 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 115 + HA PRO 112 OK 90 100 100 90 1.9-3.1 2.9/3804=38, 3.6/3805=35, 1270/3.5=32, 1689/3803=22...(10) HG LEU 62 - HA PRO 112 far 0 99 0 - 5.6-6.9 HG LEU 62 - HA PRO 412 far 0 99 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 5.19 A increased from 4.37 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.7-5.0 3796/2.3=95, 3794/2.3=95, 3777/3.8=81, 3789/3.8=72...(8) QD1 LEU 93 - HA PRO 112 far 0 60 0 - 6.7-8.0 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.7-7.7 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 7.3-8.5 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 8.1-9.7 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 8.2-8.9 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.4-9.0 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + HA PRO 112 far 0 90 0 - 4.9-5.4 QD1 LEU 65 + HA PRO 112 far 0 100 0 - 6.3-8.5 QD1 LEU 65 + HA PRO 412 far 0 100 0 - 6.5-7.4 Violated in 20 structures by 1.52 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 5.03 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 62 + HA PRO 112 OK 83 85 98 100 4.5-5.0 3791/2.3=88, 3792/2.3=84, 2.1/3746=75, ~4210=72...(16) QD1 LEU 62 - HA PRO 412 far 0 85 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 5.14 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA PRO 112 OK 97 100 98 100 4.5-5.0 4210/2.3=98, 3751/2.3=90, 2.1/3745=79, 3747/3.8=69...(17) QD2 LEU 62 - HA PRO 412 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.9-4.3 4210/2.3=89, 3751/2.3=73, 2.1/3748=58, 2262/3777=52...(15) QD2 LEU 62 - HG3 PRO 412 far 0 100 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.14 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.6-5.2 2.1/3747=90, 3791/2.3=89, 3792/2.3=86, ~4210=73...(13) QD1 LEU 62 - HG3 PRO 412 far 4 85 5 - 5.2-6.3 Violated in 2 structures by 0.01 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 5.50 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 62 + HG2 PRO 112 OK 92 100 93 100 4.2-5.7 4210/2.3=100, 3747/1.8=98, 3751/2.3=95, ~3791=72...(14) QD2 LEU 62 - HG2 PRO 412 far 0 100 0 - 6.3-6.8 Violated in 8 structures by 0.04 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HG2 PRO 112 far 12 96 13 - 4.5-6.0 QD1 LEU 62 + HG2 PRO 412 far 0 96 0 - 6.1-6.9 Violated in 3 structures by 0.01 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 2.7-3.6 4210/1.8=94, 2.1/3791=76, 3747/2.3=68, 2265=66...(18) QD2 LEU 62 - HB3 PRO 412 far 0 100 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 4.71 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + HB2 PRO 112 OK 95 100 95 100 3.4-4.8 2266=100, 3751/1.8=87, 2.1/3792=79, 3747/2.3=78...(18) QD2 LEU 62 - HB2 PRO 412 far 0 100 0 - 5.2-5.8 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.4-11.4 Violated in 3 structures by 0.01 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 89 + HD3 PRO 112 OK 65 68 95 100 3.1-5.2 3775/1.8=89, 3.1/3758=72, ~3776=68, 3.1/3754=65...(14) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 5.5-6.4 Violated in 3 structures by 0.01 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 4.3-4.9 1.8/3758=89, 3774/1.8=76, 3.1/3753=67, ~3776=55...(10) HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 5.6-6.9 HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 7.6-8.8 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 7.8-8.5 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 8.7-10.2 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 9.2-10.4 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 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 4.9-6.7 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 8.6-10.4 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 9.4-10.4 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 6 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.5-6.9 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.1-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.6-8.7 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.1-9.0 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 3.0-3.0 2.3=100 HG2 GLN 59 - HD3 PRO 412 poor 12 73 75 22 4.1-4.6 2204/3.6=22 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.4-11.2 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 = 0.76: HB2 LEU 89 + HD3 PRO 112 OK 76 78 98 100 3.9-4.8 1.8/3754=70, 3.1/3753=58, ~3774=52, ~3776=47...(10) HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 5.9-7.1 HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 7.7-9.9 HG2 PRO 58 - HD3 PRO 412 far 0 65 0 - 8.8-11.0 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 9.4-10.3 Violated in 3 structures by 0.01 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: HB3 PRO 58 + HD3 PRO 412 far 0 73 0 - 9.0-9.6 Violated in 20 structures by 5.08 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 7 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 - 5.3-5.5 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.3-6.9 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 7.2-9.3 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 7.9-8.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 9.1-9.8 HA ARG 48 - HD2 PRO 112 far 0 73 0 - 9.8-10.8 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.7-4.4 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=57...(9) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 5.5-6.4 HA ALA 61 - HD3 PRO 412 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 2.5-3.3 3734=99, 3728/1.8=74, 3.0/3732=71, 1.8/3733=68...(9) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.3-6.7 HA ALA 61 - HD2 PRO 412 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.1-2.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.3-4.3 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(12) 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 4.2-4.3 3732/2.3=95, 3730/2.3=93, 3766/1.8=65, 5.7=62...(12) 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 5 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 75 97 78 100 3.6-4.3 1.8/3734=79, 3733=77, 3.0/3732=70, ~3728=52...(10) HA GLN 59 - HD2 PRO 412 far 0 63 0 - 6.2-6.6 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.5-7.1 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 - HD3 PRO 112 far 0 97 0 - 4.6-5.1 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 4.8-5.4 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 5.5-6.0 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 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; 5.31 A increased from 4.47 A): 1 out of 1 assignment used, quality = 0.64: HB2 GLU 113 + HD2 PRO 112 OK 64 65 100 97 4.7-5.3 1268/549=89, 8.0=29, 8.6/3763=23, 8.7/3732=23...(7) Violated in 1 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 6.3-8.1 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.7-10.3 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.7-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.4-7.1 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.5-9.2 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.9-10.0 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.5-4.3 3754/1.8=82, 3.1/3775=77, ~3758=71, ~3776=57...(7) HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 6.5-7.4 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.5-10.2 HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 8.8-10.0 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 9.0-9.8 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.2-10.3 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 2.5-4.3 3753/1.8=69, ~3776=59, 3737/3732=56, 3.1/3774=53...(11) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.97 A increased from 3.34 A): 1 out of 6 assignments used, quality = 0.85: QD2 LEU 89 + HG3 PRO 112 OK 85 90 98 97 2.8-4.0 ~3775=35, 3198/3813=34, ~3753=32, ~3758=27...(13) QD1 LEU 65 - HG3 PRO 412 far 15 100 15 - 3.7-5.3 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.5-6.1 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.9-8.0 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 7.9-11.3 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.8-10.7 Violated in 2 structures by 0.01 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 1.5-2.0 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2.1/3778=47...(13) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 6.1-7.6 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 7.6-8.9 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.8-8.9 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.54 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 3.5-4.5 2.1/3777=91, ~3789=58, ~3796=55, 3788/1.8=55...(11) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 5.6-6.6 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 far 0 63 0 - 4.4-6.4 HG LEU 62 + HG3 PRO 412 far 0 63 0 - 5.9-7.5 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 6.8-8.8 HB3 LEU 65 + HG3 PRO 412 far 0 90 0 - 7.0-8.1 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 7.1-7.9 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 9.2-10.6 Violated in 20 structures by 0.69 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 9 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 - 5.5-6.6 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 5.6-7.4 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 5.7-6.2 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 6.8-7.7 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 7.9-8.9 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 9.0-10.2 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 9.1-10.1 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.7-10.6 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG2 PRO 112 far 2 96 3 - 4.1-4.6 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 5.8-6.7 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 6.2-7.7 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.3-9.1 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 8.5-9.2 HD3 PRO 58 - HG2 PRO 412 far 0 100 0 - 9.9-10.5 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 5.4-5.9 HA PHE 50 - HG2 PRO 412 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 4.3-4.8 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 5.3-7.6 QB GLU 85 - HG2 PRO 112 far 0 81 0 - 5.4-8.4 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.8-7.8 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 7.5-8.7 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.2-10.9 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 3.0-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.9-5.4 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 6.9-7.6 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.7-8.6 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.5-9.6 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 6.3-8.0 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 8.6-9.7 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 9.0-10.1 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 9.5-13.0 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 89 + HG2 PRO 112 far 0 71 0 - 4.6-5.9 HB3 LEU 65 + HG2 PRO 412 far 0 98 0 - 7.5-8.3 HB3 LEU 93 + HG2 PRO 112 far 0 97 0 - 7.6-9.8 HB3 LEU 65 + HG2 PRO 112 far 0 98 0 - 8.8-9.7 HB3 LEU 86 + HG2 PRO 112 far 0 83 0 - 9.7-11.2 Violated in 20 structures by 0.66 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.50 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 4.6-5.5 2.1/3789=97, 3778/1.8=97, ~3777=86, ~3796=76...(8) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 6.4-7.6 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 2.5-3.5 3777/1.8=90, 3796/2.3=77, 3794/2.3=76, 4202/2.3=55...(9) QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 7.2-8.6 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 8.3-9.6 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 8.5-9.7 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.4-10.0 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 412 far 14 92 15 - 4.3-5.8 QD1 LEU 65 + HG2 PRO 112 far 0 92 0 - 5.8-7.5 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 7.6-8.5 QD1 LEU 87 + HG2 PRO 112 far 0 60 0 - 7.8-8.8 QD1 LEU 87 + HG2 PRO 412 far 0 60 0 - 8.7-12.0 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 8.7-10.9 Violated in 16 structures by 0.40 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 3.1-3.8 2.1/3751=69, 3792/1.8=67, ~4210=60, ~2266=59...(16) QD1 LEU 62 - HB3 PRO 412 far 5 96 5 - 4.1-5.4 Violated in 0 structures by 0.00 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.52 A increased from 4.02 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 62 + HB2 PRO 112 OK 83 85 98 100 3.4-4.6 2.1/2266=92, 3791/1.8=84, 3745/2.3=61, 3748/2.3=59...(18) QD1 LEU 62 - HB2 PRO 412 far 0 85 0 - 4.6-5.3 Violated in 1 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 5.10 A increased from 4.08 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 89 + HB2 PRO 112 OK 88 90 98 100 4.1-5.2 3776/2.3=93, ~3775=51, ~3753=47, 6.5/3794=40...(10) QD1 LEU 65 + HB2 PRO 412 OK 75 100 83 91 4.5-5.3 887/881=49, 906/897=45, 4289/152=41, 4281/2266=29 QD1 LEU 65 - HB2 PRO 112 far 0 100 0 - 5.5-7.2 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 8.5-9.9 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 8.8-9.9 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.8-3.5 3796/1.8=76, 3777/2.3=74, 3789/2.3=61, 2262/2266=44...(15) QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 6.5-8.1 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 8.5-9.7 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.9-9.8 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 9.1-10.3 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.2-10.3 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 5.38 A increased from 4.30 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 4.4-5.2 3776/2.3=97, ~3775=57, ~3753=52, 3793/1.8=47...(10) QD1 LEU 65 + HB3 PRO 412 OK 76 100 80 95 4.8-5.6 4289/144=88, 3793/1.8=40, 4281/2265=21, 2280/2282=6 QD1 LEU 65 + HB3 PRO 112 OK 74 100 80 92 4.6-6.6 1170/1166=75, 2361/3751=47, 4281/4266=29, 2280/2282=13 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 8.3-9.9 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.8-3.3 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 150/144=55...(15) QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 6.3-7.8 QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 7.2-8.4 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.6-9.5 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 9.0-9.9 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 9.0-10.2 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 9.3-10.4 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 9.4-10.8 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 3 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 6.1-8.2 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 8.0-8.7 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 9 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 - 5.1-5.8 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.6-6.0 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 7.2-8.3 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.8-8.6 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 7.9-9.2 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.0-10.3 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 9.4-11.3 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 10 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 5.1-6.5 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.6-5.7 HA LEU 62 - HB3 PRO 112 far 0 60 0 - 6.3-7.2 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.4-9.4 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 7.6-9.0 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 8.1-8.8 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 8.2-8.9 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.4-10.3 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 - HB2 PRO 112 far 2 96 3 - 4.0-4.4 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 4.5-5.4 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.2-8.9 HA LEU 62 - HB2 PRO 112 far 0 60 0 - 7.4-8.5 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 7.7-8.5 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 8.8-9.9 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 6.5-6.8 HA PHE 50 - HB2 PRO 412 far 0 99 0 - 8.5-9.5 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 4.2-5.0 535/3.5=85, 1689/3742=76, 534/3804=72, 572/4.8=49...(12) H ALA 61 - HA PRO 412 poor 11 63 48 38 4.9-5.8 6.5/484=20, 891/2.3=9, 8.8/2204=8, 8.8/2203=7 H LEU 118 - HA PRO 112 far 0 90 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.60 A increased from 4.33 A): 1 out of 1 assignment used, quality = 0.98: H ALA 115 + HA PRO 112 OK 98 98 100 100 3.4-4.5 2.9/3742=83, 564/3.5=63, 565/3805=54, 534/3803=45...(8) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.79: H ALA 116 + HA PRO 112 OK 79 81 100 98 3.2-3.7 3.6/3742=71, 565/3804=50, 544/3.5=45, 2223/2204=26...(10) H LEU 89 - HA PRO 112 far 0 85 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 0 out of 3 assignments used, quality = 0.00: H ALA 43 + HB3 PRO 38 far 7 59 13 - 5.4-6.5 H GLU 114 + HB2 PRO 112 far 2 99 3 - 5.3-6.1 H LEU 118 + HB2 PRO 112 far 0 100 0 - 8.8-10.1 Violated in 8 structures by 0.02 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.1-4.5 3.7=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.9-7.0 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.1-8.7 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 3.3-3.4 3.5=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.6-7.2 H VAL 88 - HA PRO 112 far 0 89 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.3-4.0 3.7=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.4-7.3 H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.96 A increased from 4.67 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.8-4.8 3813/1.8=83, 470/2.3=81, 4.1/3789=64, 1129=60...(6) H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.1-6.9 H GLN 59 - HG2 PRO 412 far 0 85 0 - 7.3-7.8 H LEU 68 - HG2 PRO 412 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 2.3-3.4 549/2.3=84, 5.0=83, 3816/2.3=65, 3814/1.8=46...(14) H VAL 88 - HG2 PRO 112 far 0 89 0 - 5.0-5.8 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.8-9.3 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 4 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 3.2-4.0 1129/1.8=74, 4.1/3777=65, 470/2.3=63, 3198/3776=55...(8) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.9-7.6 H GLN 59 - HG3 PRO 412 far 0 63 0 - 7.4-8.1 H LEU 68 - HG3 PRO 412 far 0 100 0 - 8.3-9.3 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 = 0.98: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 3.8-4.7 549/2.3=84, 5.0=82, 3812/1.8=78, 3816/2.3=64...(14) H VAL 88 + HG3 PRO 112 OK 67 89 78 97 3.8-4.8 4.0/3777=68, 4.0/3778=56, 365/3813=51, 2316/3747=41 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.7-3.1 549=92, 3812/2.3=78, 3816/1.8=76, 550/3734=63...(12) H VAL 88 - HD2 PRO 112 far 7 89 8 - 5.0-5.9 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-4.1 549/1.8=93, 3812/2.3=82, 5.6=75, 545/3.8=62...(12) H VAL 88 - HD3 PRO 112 far 9 89 10 - 4.7-5.8 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 3.5-4.1 3828/3.0=74, 4.9=70, 3.6/1429=65, 1280/3.0=64...(11) H GLU 85 - HG2 GLU 113 far 0 60 0 - 8.5-10.6 H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.8-2.5 1266=86, 1267/1.8=81, 1268/3.0=72, 2.9/1429=68...(16) H VAL 88 - HG2 GLU 113 far 0 89 0 - 6.9-7.7 H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.5-4.9 4.9=100 H GLU 85 - HG3 GLU 113 far 0 60 0 - 8.1-11.2 H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.8-10.8 HE21 GLN 71 - HG3 GLU 413 far 0 83 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.6-3.7 1267=100, 1266/1.8=84, 1268/3.0=78, 1269/3.0=68...(17) H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.4-8.2 H GLY 110 - HG3 GLU 113 far 0 92 0 - 8.8-10.8 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 6 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 2.9=100 H VAL 88 - HA ARG 366 poor 15 46 33 - 3.0-5.3 H VAL 88 - HA ARG 66 far 0 46 0 - 6.1-7.5 H GLU 113 - HA ARG 366 far 0 49 0 - 9.1-10.9 H GLY 110 - HA GLU 113 far 0 73 0 - 9.5-9.9 H VAL 88 - HA GLU 113 far 0 89 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.6=100 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 6.8-8.6 H LEU 118 - HA GLU 113 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 1 out of 9 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.3-3.6 3.6=100 QE PHE 47 - HA ARG 66 poor 8 34 23 - 3.9-5.6 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 4.9-6.3 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 5.5-7.5 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 6.6-8.1 QE PHE 47 - HA ARG 366 far 0 34 0 - 7.0-9.0 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 7.3-9.5 H GLU 67 - HA GLU 413 far 0 99 0 - 8.3-9.3 H GLU 67 - HA ARG 366 far 0 56 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.86 A increased from 4.09 A): 2 out of 6 assignments used, quality = 0.87: H ALA 116 + HA GLU 113 OK 80 81 100 100 4.2-4.7 2.9/3842=84, 544/2.9=58, 3805/5.3=45, 975=38...(10) H LEU 68 + HA ARG 66 OK 33 49 68 99 3.7-5.5 217/3.6=80, 959/4158=49, 6.5=43, 6.6/2546=31...(13) H LEU 89 - HA ARG 366 poor 11 43 25 - 4.2-6.5 H LEU 89 - HA ARG 66 far 0 43 0 - 7.8-9.2 H LEU 89 - HA GLU 113 far 0 85 0 - 8.2-9.1 H LEU 68 - HA GLU 413 far 0 93 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.6-2.9 3.0=100 H ARG 66 - HA ARG 366 far 0 54 0 - 7.0-9.4 H ARG 66 - HA GLU 413 far 0 98 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.02 A increased from 3.79 A): 2 out of 7 assignments used, quality = 0.82: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 3.6-4.1 4.2=86, 2922/1.8=85, 3817/3.0=52, 536/3827=46...(10) H GLN 82 + HB3 GLU 81 OK 24 47 53 99 3.9-4.2 4.6=66, 1058/2.9=64, 335/4.0=54, 2911/2.9=46...(10) H GLU 85 - HB3 GLU 81 far 0 33 0 - 5.7-6.8 HE21 GLN 71 - HB3 GLU 381 far 0 43 0 - 6.8-10.1 H LEU 118 - HB3 GLU 113 far 0 85 0 - 8.7-9.3 H GLN 82 - HB2 ARG 74 far 0 75 0 - 9.3-11.0 H GLU 85 - HB2 ARG 74 far 0 56 0 - 10.0-12.3 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 3.6-3.7 1269=95, 1268/1.8=88, 1267/3.0=59, 1266/3.0=56...(20) H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.92: H GLU 114 + HB2 GLU 113 OK 92 93 100 99 2.3-2.8 4.2=65, 1280/1.8=60, 3817/3.0=45, 535/4.0=43...(13) H GLN 82 - HB2 GLU 81 far 0 65 0 - 3.8-4.2 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.7-6.1 HE21 GLN 71 - HB2 GLU 381 far 0 49 0 - 7.9-11.1 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.6-3.0 4.0=83, 3827/1.8=71, 1267/3.0=56, 1266/3.0=53...(20) H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.5-9.4 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.4-10.2 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.3-2.6 4.0=96, 1050/1.8=75, 1051/2.9=59, 1052/2.9=58...(12) H ARG 66 - HB3 GLU 413 far 0 89 0 - 7.6-8.9 H GLU 81 - HB2 ARG 74 far 0 64 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 3.6-3.6 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=48...(11) H ARG 66 - HB2 GLU 413 far 0 98 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HG2 GLU 113 far 0 99 0 - 6.5-7.8 QD1 LEU 62 + HG2 GLU 413 far 0 99 0 - 7.9-8.6 Violated in 20 structures by 1.96 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HG2 GLU 113 far 0 100 0 - 6.3-7.6 QD2 LEU 62 + HG2 GLU 413 far 0 100 0 - 8.0-8.7 Violated in 20 structures by 1.40 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HG3 GLU 113 far 0 95 0 - 7.2-8.7 QD2 LEU 62 + HG3 GLU 413 far 0 95 0 - 8.6-9.7 Violated in 20 structures by 2.51 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HG3 GLU 113 far 0 89 0 - 7.2-9.0 QD1 LEU 62 + HG3 GLU 413 far 0 89 0 - 8.3-9.9 Violated in 20 structures by 3.31 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 62 + HA ARG 366 far 0 57 0 - 5.2-8.1 QD2 LEU 62 + HA ARG 66 far 0 57 0 - 5.6-7.1 QD1 LEU 73 + HA ARG 66 far 0 54 0 - 6.0-7.3 QD1 LEU 73 + HA ARG 366 far 0 54 0 - 6.9-8.0 QD2 LEU 62 + HA GLU 113 far 0 100 0 - 7.1-8.3 QD2 LEU 62 + HA GLU 413 far 0 100 0 - 8.0-9.1 Violated in 20 structures by 0.93 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 62 + HA ARG 366 far 0 55 0 - 5.0-8.8 QD1 LEU 62 + HA GLU 113 far 0 99 0 - 6.9-8.1 QD1 LEU 62 + HA ARG 66 far 0 55 0 - 6.9-8.7 QD1 LEU 62 + HA GLU 413 far 0 99 0 - 7.6-8.4 Violated in 20 structures by 1.96 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 116 + HG2 GLU 113 far 2 93 3 - 5.6-5.9 QG2 THR 56 + HG2 GLU 413 far 0 78 0 - 7.6-8.2 HG3 GLN 91 + HG2 GLU 113 far 0 87 0 - 8.8-10.4 Violated in 17 structures by 0.08 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 116 + HG3 GLU 113 far 0 100 0 - 6.3-6.9 HG3 GLN 91 + HG3 GLU 113 far 0 65 0 - 9.8-11.4 HG3 GLN 91 + HG3 GLU 413 far 0 65 0 - 10.0-12.8 Violated in 20 structures by 1.96 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.50 A increased from 5.06 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 + HG2 GLU 113 far 2 99 3 - 5.6-6.0 HG LEU 62 + HG2 GLU 113 far 0 99 0 - 8.0-10.0 HG LEU 62 + HG2 GLU 413 far 0 99 0 - 9.3-10.0 Violated in 18 structures by 0.18 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.63: QB ALA 63 + HG2 GLU 413 OK 63 100 100 63 1.3-1.8 2.9/896=38, 1696/3.7=34, 1696/8.7=8 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.85 A increased from 3.42 A): 1 out of 8 assignments used, quality = 0.73: QB ALA 116 + HA GLU 113 OK 73 93 100 78 3.3-3.9 1271/2.9=39, 2.9/3824=29, ~544=22, ~634=22 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 5.1-7.4 QG2 THR 56 - HA GLU 413 far 0 78 0 - 5.4-6.0 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 6.9-8.8 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 6.9-8.7 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.7-9.0 Violated in 2 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.44: QG2 VAL 88 + HA ARG 366 OK 44 53 83 100 1.9-4.3 4234=97, 3145/2.5=57, 2.1/3845=50, 944/2.9=41...(17) QG2 VAL 88 - HA ARG 66 far 0 53 0 - 3.6-4.7 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.7-7.6 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 8.1-9.0 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 9.4-10.4 Violated in 5 structures by 0.14 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.22: QG1 VAL 88 + HA ARG 366 OK 22 58 38 100 3.3-5.6 2.1/3844=86, 4199/2.5=76, 2767/2.9=53, ~3145=45...(21) QG1 VAL 88 - HA ARG 66 far 0 58 0 - 5.6-6.8 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 5.8-7.7 QG1 VAL 88 - HA GLU 113 far 0 100 0 - 6.1-6.9 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 6.3-7.7 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 7.6-8.0 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.9-8.5 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 9.9-11.5 Violated in 14 structures by 0.71 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 3.2-8.0 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 6.5-7.7 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 7.4-8.1 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 7.7-9.5 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 8.2-10.9 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 8 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.7-2.9 3.0=100 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 3.5-6.2 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.6-6.3 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.9-7.6 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 7.4-11.2 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.7-8.3 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 7.8-12.5 HG3 GLN 71 - HB2 ARG 374 far 0 46 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 9 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.3-3.0 2.9=100 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 5.7-7.4 HG3 GLU 67 - HB3 GLU 381 far 0 30 0 - 6.2-10.8 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 6.2-8.5 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.1-9.2 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 8.2-10.3 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 9.1-11.5 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 6.1-6.4 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 7.6-10.2 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 8.1-9.6 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.1-12.0 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.3-10.9 QB ARG 46 - HG3 GLU 413 far 0 100 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 99 2.2-2.9 3.0=98, 1268/1267=29, ~1429=20, ~492=20...(6) HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 6.6-9.1 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 7.9-11.6 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.1-13.3 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.8-5.1 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 7.5-9.5 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 7.7-8.2 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 8.7-10.8 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.7-2.9 3.0=100 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 6.4-8.0 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 8.6-11.4 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 5.3-5.8 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.6-5.7 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.7-7.2 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.4-9.4 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 7.9-10.5 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.9-8.3 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 8.0-10.4 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.8-10.3 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 9.9-11.4 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.9-11.9 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 13 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 2 48 5 - 2.3-13.2 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 6.1-11.3 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.8-7.3 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.9-9.8 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 7.4-9.0 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.9-8.6 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 7.9-16.9 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 9.1-9.6 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.4-10.4 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 9.7-14.7 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.51 A increased from 4.25 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 109 + QB GLU 114 OK 94 100 98 96 3.4-4.6 3867/2.5=66, 3862/2.5=63, 573/1282=47, 473=24...(6) Violated in 5 structures by 0.01 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + QB GLU 114 far 0 100 0 - 4.8-5.6 H GLN 107 + QB GLU 114 far 0 98 0 - 8.2-9.4 Violated in 20 structures by 1.77 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.8 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 3.1-3.4 1282=98, 534/1277=62, 1281/2.5=52, 3865/2.5=48...(14) H GLY 121 - QB GLU 114 far 0 83 0 - 8.7-9.9 H GLN 91 - QB GLU 114 far 0 63 0 - 9.6-10.7 H VAL 104 - QB GLU 114 far 0 83 0 - 9.7-10.9 H GLY 128 - QB GLU 114 far 0 99 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 5.0-5.4 565/1282=94, 982/5.0=73, 544/3861=57, 6.7=53...(11) H GLN 59 - QB GLU 414 far 0 92 0 - 8.4-8.8 H LEU 89 - QB GLU 114 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.86 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.97: H GLU 113 + QB GLU 114 OK 97 100 98 100 4.1-4.8 535/3.4=83, 3866/2.5=74, 564/1282=72, 3875/2.5=61...(16) H GLY 110 - QB GLU 114 far 0 95 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HG3 GLU 114 OK 99 100 100 99 3.1-4.6 3867/1.8=83, 3856/2.5=77, 553/3863=49, 573/3865=47 HA PRO 126 - QG GLU 354 far 0 64 0 - 5.8-16.5 HA PRO 126 - QG GLU 54 far 0 64 0 - 9.4-19.0 Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HG3 GLU 114 OK 99 100 100 99 3.2-3.7 1259/1.8=79, 566/3865=54, 563/3864=48, 553/3862=40...(8) H GLN 107 - HG3 GLU 114 far 0 98 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.8-3.2 1277/2.5=82, 1276/1.8=73, 3.0/1446=59, 534/3865=50...(13) H LEU 118 - HG3 GLU 114 far 0 99 0 - 5.1-6.8 H ARG 123 - QG GLU 354 far 0 60 0 - 7.6-9.8 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 7 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 1.8-2.3 1282/2.5=86, 1281/1.8=82, 534/3864=71, 4.9=66...(15) H GLY 128 - QG GLU 354 far 0 99 0 - 4.5-18.9 H GLY 121 - QG GLU 354 far 0 83 0 - 8.4-9.8 H GLY 128 - QG GLU 54 far 0 99 0 - 8.4-21.5 H GLN 91 - HG3 GLU 114 far 0 61 0 - 8.7-10.0 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.5-11.6 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.87: H GLU 113 + HG3 GLU 114 OK 87 99 88 100 3.4-4.9 535/3864=73, 3861/2.5=67, 564/3865=57, 3.5/3741=47...(15) H GLY 110 - HG3 GLU 114 far 16 93 18 - 4.6-5.5 Violated in 4 structures by 0.02 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 2.5-3.3 3862/1.8=75, 3856/2.5=73, 3.6/1252=50, 553/1259=46...(6) Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 3.5-4.4 1259=100, 3863/1.8=81, 566/3870=58, 537/1252=51...(8) H GLN 107 - HG2 GLU 114 far 0 98 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.73 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 114 OK 92 95 98 100 3.0-3.8 1277/2.5=75, 3864/1.8=68, 1276=67, 534/3870=47...(12) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.1-6.9 Violated in 3 structures by 0.01 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.0-3.6 1281=92, 1282/2.5=85, 3865/1.8=75, 534/3869=69...(15) H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.3-11.2 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.5-10.6 H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 5.21 A increased from 4.63 A): 2 out of 2 assignments used, quality = 0.88: H GLY 110 + HG2 GLU 114 OK 75 76 100 99 4.2-5.1 1252=72, 3.6/3867=71, 537/1259=64, 1253/1.8=58...(7) H GLU 113 + HG2 GLU 114 OK 52 95 55 100 4.8-5.6 3866/1.8=86, 536/3869=78, 3861/2.5=75, 564/3870=66...(14) Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 0 out of 6 assignments used, quality = 0.00: H ALA 116 + HA GLU 114 far 0 100 0 - 4.4-4.7 H GLN 59 + HA TYR 52 far 0 58 0 - 5.4-5.9 H GLN 59 + HA GLU 414 far 0 92 0 - 7.9-8.3 H ALA 116 + HA TYR 352 far 0 69 0 - 8.0-8.7 H GLN 101 + HA TYR 52 far 0 65 0 - 8.8-9.1 H GLN 59 + HA TYR 352 far 0 58 0 - 9.5-10.2 Violated in 20 structures by 0.72 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.21 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.92: H GLU 113 + HA GLU 114 OK 92 95 98 100 4.8-5.0 536/3.0=89, 3861/2.5=75, 564/3.6=74, 3866/1446=64...(15) H GLY 110 - HA GLU 114 far 0 76 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 118 + HG3 GLU 114 far 7 68 10 - 3.3-5.4 QD2 LEU 118 + HG3 GLU 114 far 0 98 0 - 4.4-5.9 QD1 ILE 100 + QG GLU 54 far 0 66 0 - 5.5-6.8 QG2 ILE 100 + QG GLU 54 far 0 98 0 - 6.1-7.9 QD1 ILE 100 + QG GLU 354 far 0 66 0 - 6.6-7.8 QD1 LEU 93 + HG3 GLU 114 far 0 60 0 - 6.7-8.4 QG2 ILE 100 + QG GLU 354 far 0 98 0 - 7.0-8.1 QG1 VAL 88 + HG3 GLU 114 far 0 100 0 - 7.6-8.9 HB3 LEU 96 + QG GLU 54 far 0 92 0 - 7.8-9.0 QD1 ILE 100 + HG3 GLU 114 far 0 68 0 - 9.9-11.4 Violated in 16 structures by 0.53 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 4.9-6.4 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 6.7-9.8 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.9-9.0 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 9.0-9.9 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 9.3-11.6 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.1-6.3 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.6-10.0 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 9.1-11.7 HG2 PRO 58 - HG2 GLU 414 far 0 97 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 4.32 A increased from 3.84 A): 2 out of 4 assignments used, quality = 0.62: QD1 LEU 118 + HG2 GLU 114 OK 52 68 88 87 3.3-4.8 1286/3870=45, 3924/3867=30, ~3880=28, 3880/2.5=25...(6) QD2 LEU 118 + HG2 GLU 114 OK 22 98 28 80 3.9-5.1 3880/2.5=44, 3882/4.0=33, 3937/6.9=22, 3917/3870=17 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.4-8.2 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 8.7-9.7 Violated in 1 structures by 0.00 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 118 + QB GLU 114 OK 84 98 100 86 3.3-4.2 3882/2.5=43, 3937/5.6=34, ~3879=30, 3917/1282=20...(7) QD1 LEU 118 + QB GLU 114 OK 47 68 73 95 3.5-4.6 1286/1282=51, 3879/2.5=47, ~3882=40, 3884/5.6=38...(8) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 7.6-9.1 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 8.2-9.2 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.7-11.3 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.3-7.1 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 6.7-7.5 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 8.4-9.3 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 9.8-11.5 Violated in 20 structures by 1.74 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.53 A increased from 4.03 A): 1 out of 13 assignments used, quality = 0.52: QD2 LEU 118 + HA GLU 114 OK 52 63 100 82 4.0-4.4 1297/577=35, 3880/2.5=33, 3937/5.4=26, ~3880=17...(7) QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.9-6.6 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 7.1-7.5 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.8-8.2 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.2-9.9 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.3-9.0 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.9-9.7 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.9-11.3 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.1-11.0 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 9.2-9.9 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.4-10.2 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 9.5-9.9 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.6-2.0 3959=96, 2.1/3960=71, 2.1/1759=59, 3969/584=49...(10) QG1 VAL 119 - HA ALA 115 far 9 92 10 - 3.7-4.5 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 1 out of 15 assignments used, quality = 0.59: QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 1.9-2.7 3942=56, 2.1/3888=49, 1286/3.0=33, 2.1/3937=33...(14) QD2 LEU 118 - HA ALA 115 far 0 92 0 - 3.5-4.0 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 4.8-5.6 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.7-6.6 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.7-6.9 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.8-6.3 QD1 LEU 93 - HA ALA 115 far 0 53 0 - 6.4-7.4 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.7-7.4 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 7.3-8.1 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 7.5-8.8 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 7.6-8.3 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 8.2-9.2 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.6-9.8 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 9.2-9.8 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 62 + HA ALA 116 far 0 92 0 - 6.6-7.4 QD1 LEU 62 + HA ALA 416 far 0 92 0 - 7.3-8.2 QD1 LEU 62 + HA ALA 115 far 0 84 0 - 8.6-9.4 QD1 LEU 62 + HA ALA 415 far 0 84 0 - 9.8-10.9 Violated in 20 structures by 1.71 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 + HA ALA 116 far 0 97 0 - 7.8-8.6 QD2 LEU 62 + HA ALA 416 far 0 97 0 - 8.8-10.1 QD2 LEU 62 + HA ALA 115 far 0 89 0 - 8.9-9.8 Violated in 20 structures by 2.10 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.93: HG3 PRO 109 + HA ALA 115 OK 93 98 95 100 1.9-4.3 1682/2.1=76, 3681/3884=54, ~1683=47, ~1684=47...(18) HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.1-8.5 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.8-11.6 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 7.3-9.0 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 8.4-12.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.5-9.3 HG LEU 89 - HA ALA 115 far 0 68 0 - 8.5-11.9 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 9.2-11.0 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 9.9-11.4 Violated in 1 structures by 0.03 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 15 assignments used, quality = 0.91: HG LEU 118 + HA ALA 115 OK 91 92 100 99 2.0-2.6 2.1/3942=79, 2.1/3937=59, 3912/586=45, 3913/3.0=43...(11) HG LEU 118 - HA ALA 116 far 0 84 0 - 5.1-5.7 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.4-6.9 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.6-8.8 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.6-7.5 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.1-8.3 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.3-8.5 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.3-8.9 QB ALA 61 - HA ALA 116 far 0 61 0 - 8.3-9.2 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 8.3-8.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 8.3-8.7 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 9.0-10.9 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 9.7-10.8 QB ALA 61 - HA ALA 115 far 0 68 0 - 9.8-10.6 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 2 out of 15 assignments used, quality = 0.90: QB GLN 59 + HA ALA 416 OK 76 77 100 99 2.1-2.5 1620/2.1=66, 976/3.0=42, 3.9/3892=33, 3.9/844=31...(18) HG2 PRO 109 + HA ALA 115 OK 59 92 65 99 1.9-3.7 1.8/3887=56, ~1682=39, ~1683=34, ~1684=34...(17) QB GLU 114 - HA ALA 115 far 0 76 0 - 3.9-4.7 QB GLN 59 - HA ALA 415 far 0 85 0 - 4.2-4.6 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 4.6-5.1 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.3-7.4 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.4-7.8 QB GLU 114 - HA ALA 116 far 0 68 0 - 7.0-7.4 QB GLN 105 - HA ALA 115 far 0 100 0 - 7.2-8.8 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.3-8.5 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 8.6-9.1 HB3 PRO 58 - HA ALA 116 far 0 82 0 - 9.0-9.8 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 9.2-9.9 QB GLN 105 - HA ALA 116 far 0 95 0 - 9.6-11.2 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.30 A increased from 3.62 A): 3 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 416 OK 100 100 100 100 2.8-4.2 2.3/4252=80, 2.3/4259=68, 1621/2.1=68, ~1623=57...(13) HG3 GLU 114 + HA ALA 115 OK 79 92 88 99 2.8-4.6 3865/3.0=63, ~1281=44, ~3870=43, ~1282=41...(10) HB VAL 119 + HA ALA 116 OK 71 98 73 100 2.7-4.5 3960=96, 2.1/3959=85, 2.1/1759=74, 1309/584=56...(6) HB VAL 119 - HA ALA 115 far 0 92 0 - 6.0-7.3 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.8-7.7 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 6.9-8.4 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 8.9-9.6 QG GLU 54 - HA ALA 416 far 0 100 0 - 9.5-10.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 1 out of 9 assignments used, quality = 0.97: HE22 GLN 59 + HA ALA 416 OK 97 97 100 100 2.0-2.7 4133/2.1=69, 3972/3959=51, 1.7/844=49, ~850=42...(15) HZ PHE 92 - HA ALA 116 far 0 96 0 - 4.6-5.1 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 5.3-5.7 QD PHE 92 - HA ALA 116 far 0 93 0 - 5.9-6.3 QD PHE 92 - HA ALA 115 far 0 86 0 - 6.5-7.0 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.9-8.0 HZ PHE 92 - HA ALA 115 far 0 88 0 - 7.9-8.5 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 9.4-10.7 HZ PHE 92 - HA ALA 416 far 0 96 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 5.00 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.83: QE PHE 92 + HA ALA 116 OK 83 83 100 100 4.6-4.9 1657/2.1=86, ~176=62, 163/3959=58, 156/4259=48...(8) QE PHE 92 - HA ALA 115 far 0 75 0 - 6.5-6.9 QD PHE 50 - HA ALA 416 far 0 100 0 - 8.9-10.1 QE PHE 92 - HA ALA 416 far 0 83 0 - 9.4-9.8 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 2.7-2.7 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.6-3.6 3.6=100 H GLN 59 + HA ALA 416 OK 87 89 100 98 2.5-2.8 840/2.1=46, 3.9/4252=40, 3.9/4259=34, ~2197=27...(15) H GLN 59 - HA ALA 415 far 0 81 0 - 6.5-6.8 H GLN 101 - HA ALA 116 far 0 97 0 - 8.2-8.8 H GLN 101 - HA ALA 115 far 0 91 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.97: H LEU 118 + HA ALA 115 OK 96 97 100 100 3.1-3.6 586=96, 1305/3937=47, 4.8/3942=42, 3912/3888=35...(8) H LEU 118 + HA ALA 116 OK 26 89 30 98 3.9-4.4 531/584=64, 574/3.6=59, 1304/4.9=40, 4239/3883=36...(11) H GLU 114 - HA ALA 115 far 0 99 0 - 4.9-5.1 H GLU 114 - HA ALA 116 far 0 93 0 - 6.8-7.0 H ARG 123 - HA ALA 116 far 0 79 0 - 7.9-8.8 H ARG 123 - HA ALA 115 far 0 87 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.5-5.6 H GLY 121 - HA ALA 116 far 0 91 0 - 6.0-7.0 H VAL 104 - HA ALA 115 far 0 97 0 - 6.6-7.6 H GLY 121 - HA ALA 115 far 0 97 0 - 7.4-8.5 H VAL 104 - HA ALA 116 far 0 91 0 - 8.1-9.0 H GLY 128 - HA ALA 115 far 0 90 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 98 3.6-3.8 1294/3.0=78, 5.0=56, ~533=33, ~1693=33...(7) QG2 THR 56 - HA GLU 53 far 5 70 8 - 4.2-5.2 QG2 THR 56 - HA ALA 417 far 0 73 0 - 5.3-6.4 QB ALA 116 - HA GLU 353 far 0 93 0 - 7.1-7.7 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 12 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 4.7-7.2 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 5.6-6.0 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 6.2-6.7 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 6.9-9.2 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.1-8.2 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.5-9.8 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 7.8-10.0 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 8.1-8.9 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 8.2-17.3 QB ARG 123 - HA GLU 353 far 0 98 0 - 8.3-10.7 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.61 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.58: HB3 ASP 120 + HA ALA 117 OK 58 60 100 97 3.2-4.5 1.8/3900=87, 4.0/3905=58, ~1490=43, 1488/8.0=11 HB3 ASP 120 - HA GLU 353 far 0 57 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 4.24 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.97: HB2 ASP 120 + HA ALA 117 OK 97 100 98 99 2.8-4.3 1492=91, 1.8/3899=67, 1496/3905=56, 1490/2.1=44 QB TYR 52 - HA GLU 53 far 0 79 0 - 4.7-4.9 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 7.5-9.8 QB TYR 52 - HA ALA 417 far 0 83 0 - 8.8-9.5 Violated in 1 structures by 0.00 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.51: HG2 GLN 64 + QB ALA 63 OK 51 54 100 95 2.7-3.5 2339/3.6=59, 895/2.9=38, 3.5/917=30, 6.2=30...(8) HB3 ASP 120 - QB ALA 117 far 0 78 0 - 4.5-5.7 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 8.3-9.5 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.8-11.5 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 4 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 61 - HA GLU 53 far 0 67 0 - 8.2-8.8 H ALA 61 - HA ALA 417 far 0 71 0 - 8.4-9.0 H GLY 94 - HA GLU 53 far 0 94 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 2 assignments used, quality = 0.00: H GLU 85 + QB ALA 363 far 0 64 0 - 8.0-9.9 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 9.0-10.2 Violated in 20 structures by 5.28 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 4.15 A increased from 3.32 A): 1 out of 4 assignments used, quality = 0.92: H ASP 120 + HA ALA 117 OK 92 96 100 96 3.6-4.0 625=63, 1496/1492=53, 4.0/3899=42, 624/5.4=30...(7) H ALA 55 - HA GLU 53 far 10 100 10 - 4.0-4.6 H ALA 55 - HA ALA 417 far 0 98 0 - 7.3-9.1 H ASP 120 - HA GLU 353 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.33 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.84: H VAL 104 + HB2 LEU 118 OK 84 87 98 99 4.4-5.4 ~3593=70, ~3586=59, ~3941=51, ~3938=43...(8) H GLY 121 - HB2 LEU 118 far 11 87 13 - 5.1-5.8 H ALA 115 - HB2 LEU 118 far 0 100 0 - 5.5-6.4 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.1-14.7 Violated in 1 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: Violated in 20 structures by 2.77 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.50 A increased from 4.73 A): 2 out of 6 assignments used, quality = 0.96: H GLY 121 + HB3 LEU 118 OK 82 87 95 100 5.0-5.6 1857/3.0=92, 1320/5.8=42, 1318/4017=40, 621/6.0=40...(8) H VAL 104 + HB3 LEU 118 OK 76 87 88 100 4.6-5.7 3.2/3593=88, 3907/1.8=85, 3.0/3586=82, ~3941=55...(8) H GLY 128 - HB3 LEU 118 far 2 99 3 - 5.4-13.8 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 + HG LEU 118 far 0 87 0 - 7.2-8.6 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.7-9.2 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 8.4-9.4 HA LEU 122 + HG LEU 118 far 0 95 0 - 8.5-9.7 HA ARG 123 + HG LEU 118 far 0 60 0 - 10.0-11.9 Violated in 20 structures by 2.47 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 6.4-7.6 Violated in 20 structures by 3.05 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 1.8-2.3 1305/2.1=74, 3921/2.1=62, 1303/3.0=59, 3.0/888=51...(13) H GLU 114 - HG LEU 118 far 0 97 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 4.0-4.5 1286/2.1=70, 3.0/3888=70, ~3942=50, ~3884=50...(11) H GLY 121 - HG LEU 118 far 0 97 0 - 6.1-6.6 H VAL 104 - HG LEU 118 far 0 97 0 - 6.4-7.6 H GLY 128 - HG LEU 118 far 0 92 0 - 7.8-16.7 Violated in 4 structures by 0.01 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.20 A increased from 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 4.3-5.1 1244/2.1=98, 2.3/3934=97, 1.7/3915=95, 3.8/3933=77...(9) HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 7.1-7.9 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 8.7-9.3 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 9.4-10.2 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.90: HE21 GLN 107 + QD2 LEU 118 OK 90 100 90 100 3.5-4.6 2.3/3934=85, ~1244=61, 3.8/3933=60, 1.7/3914=59...(13) H GLN 107 - QD2 LEU 118 far 0 85 0 - 5.4-6.0 H SER 111 - QD2 LEU 118 far 0 65 0 - 6.9-7.4 Violated in 3 structures by 0.03 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 2.3-2.9 1305=99, 3.0/887=69, 3912/2.1=64, 3921/2.1=58...(13) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 5.08 A increased from 4.06 A): 2 out of 4 assignments used, quality = 0.99: H GLY 121 + QD2 LEU 118 OK 96 97 100 99 4.8-5.1 619/887=86, 1320/5.8=39, 621/6.4=34, 1321/6.2=34...(9) H ALA 115 + QD2 LEU 118 OK 84 99 85 100 4.9-5.3 3913/2.1=88, 1286/2.1=85, 3.0/3937=84, ~3942=65...(16) H GLY 128 - QD2 LEU 118 far 7 92 8 - 4.8-14.0 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 3.0-4.2 2.3/3936=96, 3.8/3935=83, 3914/2.1=75, ~3934=70...(13) HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 6.1-7.2 QD PHE 92 - QD1 LEU 118 far 0 87 0 - 7.4-8.1 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 8.7-9.5 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 1.8-2.9 2.3/3936=89, 3915/2.1=78, 3.8/3935=72, 1.7/3919=67...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.5-3.9 3.3/3935=81, 1232/3936=60, ~3933=44, 528/3941=38...(9) H SER 111 - QD1 LEU 118 far 0 65 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.5-3.8 1305/2.1=82, 3912/2.1=76, 1303/3.1=64, 586/3942=56...(15) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.84 A increased from 4.07 A): 2 out of 4 assignments used, quality = 0.93: H ALA 115 + QD1 LEU 118 OK 90 90 100 100 3.7-4.6 3.0/3942=90, 3913/2.1=80, 1286=73, 3704/3689=54...(19) H VAL 104 + QD1 LEU 118 OK 27 100 28 99 4.0-5.3 3.0/3941=85, 3907/3.1=47, ~3938=44, ~3593=39...(7) H GLY 128 - QD1 LEU 118 far 0 76 0 - 6.0-13.1 H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 8.0-8.8 Violated in 20 structures by 4.02 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + QD1 LEU 118 OK 99 100 100 99 3.3-3.9 2.3/3689=60, 3.6/3940=60, 2.3/3685=52, 3.8/3681=48...(13) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.3-13.9 Violated in 1 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 8.0-8.9 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 7.0-8.6 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 8.0-8.9 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.6-10.8 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 2.0-2.3 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.2-6.0 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.5-6.3 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.5-8.4 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.1-13.0 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.9-8.7 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 9.7-11.2 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD1 LEU 118 far 2 65 3 - 1.9-4.4 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.6-6.1 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 5.3-7.2 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 7.5-9.0 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.9-9.0 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.5-9.4 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.8-12.6 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 8 assignments used, quality = 0.98: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.3-2.6 3.1=88, 1303/3921=30, ~887=21, ~530=21...(9) HG2 PRO 109 - QD1 LEU 118 poor 20 92 23 95 1.8-3.8 2.3/3940=44, 1.8/3681=44, 2.3/3689=39, 2.3/3685=29...(12) QB GLU 114 - QD1 LEU 118 far 0 99 0 - 3.5-4.6 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 5.6-6.3 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.7-6.5 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.0-9.7 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 8.1-10.1 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 3.1-3.2 3.1=100 QB GLU 114 - QD2 LEU 118 far 7 95 8 - 3.3-4.2 HG2 PRO 109 - QD2 LEU 118 far 0 81 0 - 4.4-6.3 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 6.0-6.5 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 7.6-9.2 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 9.1-10.3 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.98 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.0-3.9 3935/2.1=84, 2.1/3934=77, ~3936=47, 3.8/3915=43...(9) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.5-12.5 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 6.8-13.9 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.5-3.7 3936/2.1=69, 2.1/3933=63, 2.3/3915=50, ~3935=45...(13) HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.3-8.8 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.9-9.4 Violated in 1 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.8-3.4 2.1/3936=58, 3933/2.1=52, 3615=50, ~3934=34...(13) HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 7.2-14.5 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.1-11.7 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 9.6-10.7 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 1.7-2.9 2.1/3935=76, 3934/2.1=68, 3618=54, 2.3/1244=39...(18) HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 7.2-7.8 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 4.06 A increased from 3.83 A): 1 out of 8 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 3.5-4.0 3942/2.1=86, 3888/2.1=72, 586/1305=60, ~3913=33...(15) QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.2-5.0 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 5.2-14.0 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.8-6.3 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.7-7.5 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 7.1-8.1 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 7.3-8.5 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.96 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.88: HA VAL 104 + QD2 LEU 118 OK 88 89 100 100 4.5-4.9 3586/3.1=61, 3588/3934=57, ~3593=55, 3941/2.1=54...(10) QA GLY 128 - QD2 LEU 118 far 7 73 10 - 3.0-12.8 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 7.3-7.8 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 7.6-8.0 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 8.4-9.1 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.7-11.5 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 5.16 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.72: HD2 PRO 109 + QD2 LEU 118 OK 72 76 95 100 4.5-5.3 3940/2.1=99, ~3681=74, ~3689=70, ~3685=63...(10) Violated in 3 structures by 0.04 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD1 LEU 118 OK 76 76 100 99 2.1-2.9 3675=61, 2.3/3681=57, 3.0/3689=45, 3.6/3924=42...(15) Violated in 0 structures by 0.00 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.92: HA VAL 104 + QD1 LEU 118 OK 92 99 100 92 1.9-3.0 3586/3.1=38, 3588/3936=36, ~3593=28, 488/3919=26...(11) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.3-7.0 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 7.4-8.2 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.9-8.5 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.4-9.1 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.8-9.9 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 = 0.97: HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 1.9-2.7 3884=55, 3888/2.1=53, 3937/2.1=47, 586/3921=35...(13) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.7-5.6 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.3-5.8 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 5.6-12.9 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.7-6.6 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.4-9.1 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 + HG LEU 118 far 0 100 0 - 5.7-6.2 Violated in 20 structures by 1.59 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 96 + HA VAL 119 far 0 76 0 - 4.3-6.3 HB3 ARG 103 + HA VAL 119 far 0 85 0 - 5.1-7.9 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 8.3-11.4 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 8.7-9.5 QB ALA 61 + HA VAL 419 far 0 100 0 - 9.8-10.7 QB ALA 61 + HA VAL 119 far 0 100 0 - 9.8-10.8 Violated in 20 structures by 0.94 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.19 A increased from 4.61 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HA VAL 119 OK 100 100 100 100 3.2-5.1 2.1/2730=83, 3953/3958=80, 3468/3947=52, 3469/3948=47...(6) HB3 LEU 122 + HA VAL 119 OK 74 99 75 100 4.4-5.5 3.1/4006=93, 1.8/1882=90, 1879=82, 3.0/4002=77...(8) Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.71: QD1 LEU 122 + HA VAL 119 OK 47 63 88 86 1.9-3.4 4006=51, 2.1/4002=31, 3.1/1882=27, 4.8/616=21...(6) QG2 ILE 100 + HA VAL 119 OK 46 100 78 59 1.8-3.6 3.0/2730=29, 1675/616=20, 3.2/3945=12, ~3953=12...(6) QD2 LEU 122 - HA VAL 119 poor 17 60 28 - 2.8-5.5 QQG VAL 104 - HA VAL 119 poor 10 71 30 49 2.8-3.8 3591/3947=17, 3592/3948=12, 3585/616=11, 3593/6.0=11...(6) QD1 ILE 100 - HA VAL 119 far 4 89 5 - 3.1-3.9 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.9-6.7 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 3.0-4.1 3319/3958=89, 1754/3.2=79, 1314/3.0=70, 2.1/3948=66...(13) Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.4-4.7 1744/3958=95, 1753/3.2=92, 2.1/3947=87, 1315/3.0=76...(14) Violated in 0 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.6-1.9 1744=92, 2.1/3951=67, 2.1/3952=61, 1753/2.1=61...(12) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 6.8-8.0 QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 8.2-9.3 Violated in 20 structures by 2.91 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.6-1.8 3319=87, 2.1/3949=62, 2.1/3952=58, ~1753=32...(11) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.79: HG LEU 96 + QG1 VAL 119 OK 79 85 95 98 2.4-3.5 2.1/3951=71, 2.1/3949=69, ~1753=36, ~1754=32...(8) HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.7-6.1 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 5.3-8.2 Violated in 1 structures by 0.01 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.39 A increased from 3.90 A): 1 out of 4 assignments used, quality = 0.93: HG12 ILE 100 + QG1 VAL 119 OK 93 100 100 93 3.3-4.4 3468/3951=56, 3469/3949=50, ~2730=37, 3945/3958=28...(7) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.9-7.3 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 6.5-7.2 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 9.8-12.0 Violated in 1 structures by 0.00 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 4.07 A increased from 3.83 A): 1 out of 9 assignments used, quality = 0.71: QB ARG 123 + QG2 VAL 119 OK 71 81 100 88 3.1-4.1 2.3/4025=77, 5.5/3978=27, 4031/1761=25, 6.2/3956=7 HG LEU 122 - QG2 VAL 119 poor 20 87 23 - 3.8-6.2 HB VAL 104 - QG2 VAL 119 far 0 95 0 - 5.0-6.0 HG LEU 118 - QG2 VAL 119 far 0 87 0 - 6.1-6.8 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.7-8.2 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.1-10.4 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 7.2-8.3 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 7.8-14.1 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 8.4-11.3 Violated in 1 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.78 A increased from 3.82 A): 2 out of 4 assignments used, quality = 0.87: HG LEU 96 + QG2 VAL 119 OK 81 85 95 100 3.6-4.8 3952/2.1=98, 2.1/1753=97, 2.1/1754=91, ~3951=73...(10) HB2 LEU 122 + QG2 VAL 119 OK 32 99 33 99 3.7-6.4 1882/3.2=64, 1326/3978=61, ~4006=39, ~1879=39...(11) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.0-8.6 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 9.2-10.1 Violated in 2 structures by 0.00 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.82: HB2 ASP 120 + QG2 VAL 119 OK 82 89 93 100 2.6-5.3 804/806=86, 1.8/1488=85, 3.0/1761=85, 1491=84...(9) QB TYR 52 - QG2 VAL 419 far 0 100 0 - 5.6-6.1 QB TYR 52 - QG2 VAL 119 far 0 100 0 - 5.9-6.9 Violated in 3 structures by 0.02 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 100 2.3-3.0 3.2=93, 3.0/3969=51, 3.6/807=32, 3947/3319=22...(12) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.6-2.0 3883=87, 3960/2.1=69, 1759/2.1=58, 584/3969=36...(8) HA ALA 115 - QG1 VAL 119 far 0 81 0 - 3.7-4.5 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.6-9.7 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 9.5-10.4 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 9.7-10.9 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 4 assignments used, quality = 0.37: HA ALA 116 + HB VAL 119 OK 37 98 40 94 2.7-4.5 3959/2.1=66, 1759/2.1=56, 584/3967=30, 624/805=28...(6) HA ALA 115 - HB VAL 119 far 0 81 0 - 6.0-7.3 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.1-12.2 HD2 PRO 98 - HB VAL 419 far 0 87 0 - 10.0-12.9 Violated in 13 structures by 0.52 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.5-4.2 616=99, 3995/4006=77, 1324/4002=67, 594/3.6=62...(12) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 3.0=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; 5.50 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.90: HE22 GLN 59 + HB VAL 419 OK 90 90 100 100 4.3-5.4 3972/2.1=96, 3976/2.1=91, 627/4.0=54, 3892/3890=22...(6) HZ PHE 92 - HB VAL 119 far 0 99 0 - 6.1-7.0 QD PHE 92 - HB VAL 119 far 0 83 0 - 6.9-8.5 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.5-3.5 1309=90, 1312/2.1=81, 3979/2.1=61, 599/805=45...(10) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 95 95 100 100 2.4-4.1 4.3=98, 3981/2.1=80, 3970/2.1=79, 599/3967=65...(10) H ALA 55 - HB VAL 419 far 0 100 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.6-2.1 1312=96, 1309/2.1=47, 3.0/3958=46, 3979/2.1=39...(12) H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.1-3.9 807=94, 806/2.1=72, 599/3969=67, 3.6/3958=63...(14) H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.5-9.3 Violated in 1 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.94: HE22 GLN 59 + QG1 VAL 419 OK 94 99 100 95 2.2-2.8 3976/2.1=46, 3892/3883=41, 3353/3319=38, 627/1312=28...(9) HZ PHE 92 - QG1 VAL 119 far 0 92 0 - 4.1-4.7 QD PHE 92 - QG1 VAL 119 far 0 97 0 - 5.1-5.7 H LEU 96 - QG1 VAL 119 far 0 63 0 - 6.1-6.6 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 6.3-7.6 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 8.4-9.1 H LEU 96 - QG1 VAL 419 far 0 63 0 - 8.9-9.7 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 4.28 A increased from 3.61 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 3.8-4.1 163=99, 165/3951=66, 167/3949=61, 3977/2.1=44...(8) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 8.0-8.6 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QG2 VAL 419 OK 95 96 100 100 3.3-3.9 238=94, 48/1760=42, 3975/2.1=42, 4040/4025=37...(8) QE TYR 52 - QG2 VAL 119 far 0 96 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.45 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QG1 VAL 419 OK 95 96 100 100 4.7-5.3 3974/2.1=98, 230/2133=47, 240/1744=40, 2173/2139=30 QE TYR 52 - QG1 VAL 119 far 0 96 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.47 A increased from 3.97 A): 1 out of 9 assignments used, quality = 0.89: HE22 GLN 59 + QG2 VAL 419 OK 89 99 90 100 3.9-4.7 3972/2.1=92, 3966/2.1=49, 866/2156=44, 627/3.9=42...(8) HZ PHE 92 - QG2 VAL 119 far 0 92 0 - 4.9-5.6 H LEU 96 - QG2 VAL 119 far 0 63 0 - 6.5-7.7 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 6.7-7.4 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.5-8.8 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 8.2-9.1 H LEU 96 - QG2 VAL 419 far 0 63 0 - 8.2-8.9 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 9.5-10.1 HE22 GLN 59 - QG2 VAL 119 far 0 99 0 - 9.9-10.8 Violated in 3 structures by 0.03 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.92: QE PHE 92 + QG2 VAL 119 OK 92 100 93 100 4.9-5.6 163/2.1=98, 167/1753=85, 165/1754=74, 156/2131=69...(8) QE PHE 92 - QG2 VAL 419 far 0 100 0 - 8.1-8.8 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 9.4-10.4 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 9.6-10.8 Violated in 3 structures by 0.01 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.95: H LEU 122 + QG2 VAL 119 OK 95 100 95 100 4.4-5.1 616/3.2=78, 1328/2.1=66, 594/806=66, 614/1761=57...(11) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 7.5-8.8 Violated in 5 structures by 0.02 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.90 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.9-3.8 3.9=99, 1312/2.1=89, 1309/2.1=77, 599/806=58...(15) Violated in 0 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.8-3.5 806=95, 3970/2.1=69, 805/2.1=62, 3.0/1761=56...(13) H ALA 55 - QG2 VAL 419 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.6-2.9 2.5=100 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 8.9-10.2 H LEU 122 - QA GLY 106 far 0 70 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.5-5.9 H VAL 104 - QA GLY 121 far 0 99 0 - 7.8-9.3 H ALA 115 - QA GLY 121 far 0 71 0 - 9.7-10.7 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.5 3.6=98, 1301/3.0=59, 603/2.9=58, 5.1/565=28...(11) Violated in 2 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 2.4-2.9 1326=86, 1324/3.0=67, 1327/1.8=66, 3995/3.1=54...(16) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.6-3.7 4.0=99 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 8.8-10.8 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 2.0-2.6 1324=99, 1326/3.0=74, 3995/2.1=72, 3991/2.1=68...(14) HE21 GLN 59 - HG LEU 422 far 0 57 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.5 593/1324=77, 3992/2.1=61, 5.4=56, 1881/3.0=54...(16) H LEU 118 - HG LEU 122 far 0 100 0 - 5.6-6.4 Violated in 2 structures by 0.01 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 5.5-12.7 H ALA 115 + HG LEU 122 far 0 95 0 - 9.8-11.0 Violated in 20 structures by 3.20 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.4-3.9 1324/2.1=91, 3995/2.1=75, 1326/3.1=74, 2.9/565=65...(15) HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 6.6-9.4 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 8.4-11.4 H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.7-9.7 Violated in 3 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.7-5.0 5.1=95, 3989/2.1=87, 3.6/565=82, 593/3991=74...(15) H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.1-7.1 H GLN 82 - QD2 LEU 86 far 0 65 0 - 5.9-6.8 H ALA 43 - QD2 LEU 86 far 0 48 0 - 8.4-9.7 Violated in 4 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.96: H ARG 103 + QD1 LEU 122 OK 96 99 100 96 2.8-4.0 3560/4007=55, 3568/3543=38, 3566/3556=35, 486/726=33...(11) H ILE 100 - QD1 LEU 122 far 15 100 15 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.58 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.89: H LEU 122 + QD1 LEU 122 OK 89 97 93 100 3.2-3.7 1324/2.1=81, 1326/4014=72, 3991/2.1=59, 1329=56...(16) Violated in 3 structures by 0.04 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 4.9-10.9 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.4-8.9 Violated in 20 structures by 2.29 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.7-8.1 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.9-9.1 H LEU 68 + QD2 LEU 386 far 0 60 0 - 8.6-10.1 Violated in 20 structures by 2.68 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.3-8.8 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 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 poor 16 81 20 - 2.3-5.1 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 33 65 68 75 2.0-4.7 ~3543=17, 3556/3.1=17, 3556/3.1=17, ~4007=15...(12) HB3 GLU 125 - HB3 LEU 122 far 5 99 5 - 3.4-9.7 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.1-6.9 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 7.5-10.5 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.5 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.66 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 119 + HG LEU 122 OK 95 100 95 100 2.1-4.7 4006/2.1=96, 616/1324=73, 1882/3.0=64, 1879/3.0=51...(9) Violated in 1 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.95 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.74: QA GLY 121 + HG LEU 122 OK 74 78 95 100 3.6-5.0 2.5/1324=99, 3607=78, 2.5/1318=74, ~3995=66...(18) QA GLY 127 - HG LEU 122 far 7 95 8 - 3.9-12.1 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.0-9.4 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.3-8.5 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.1-10.4 Violated in 2 structures by 0.01 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 118 + HG LEU 122 OK 93 100 100 93 3.1-4.7 3.0/4017=66, 619/1318=55, 5.3/4002=42, 528=24 HA ARG 103 - HG LEU 122 far 0 96 0 - 6.0-7.4 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.6-10.1 Violated in 5 structures by 0.01 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.04 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.79: HA ILE 100 + QD1 LEU 122 OK 79 96 100 82 1.8-3.9 3461/4007=33, 3496/3994=20, 425=20, 425/2.1=17...(11) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.5-5.1 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-7.0 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.8-10.1 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.82: HA VAL 119 + QD1 LEU 122 OK 82 100 95 86 1.9-3.4 4002/2.1=37, 616/3995=34, 1882/3.1=32, 3946=29...(7) Violated in 3 structures by 0.02 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 2.8-4.0 4008/2.1=54, 3560/3994=35, 3.3/3543=32, 3461/4005=31...(23) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.3-7.5 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 7.2-9.7 Violated in 3 structures by 0.01 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.90: QD ARG 103 + QD2 LEU 122 OK 84 100 88 97 2.0-3.8 4007/2.1=58, 2.5/4036=43, 3546=33, 3.3/3556=25...(14) HA LEU 73 + QD2 LEU 86 OK 36 72 85 59 2.5-4.1 2650/2.1=58, 2.9/3049=3 HD2 ARG 70 - QD2 LEU 386 far 9 62 15 - 3.1-6.5 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 5.2-9.3 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 5.7-9.1 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.7-9.8 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 6.9-8.2 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 7.9-13.1 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.2-11.5 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.4 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.2-8.2 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 4.6-6.8 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.3-7.1 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 6.7-10.3 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 7.8-9.7 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 8.4-9.7 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 13 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 36 83 55 78 1.9-3.9 2.9/4036=21, 3.3/4008=18, 3556=18, 3556/2.1=16...(10) HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 3.2-8.5 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 3.8-5.6 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.1-7.6 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.0-9.1 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 7.0-8.1 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.1-9.9 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 8.6-9.2 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 9.2-11.4 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 9.4-10.8 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.6-11.1 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.18 A increased from 2.82 A): 2 out of 9 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 33 65 55 93 1.9-4.7 1.8/4036=42, 2.5/4008=34, ~4007=24, 2.9/3556=22...(15) QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.7-5.9 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.3-10.0 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.6-8.3 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.9-8.6 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.1-8.5 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 7.9-10.2 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.2-2.7 3.1=88, 1.8/4014=78, 1327/3995=28, ~565=18...(14) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 3.1-6.0 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.3-7.5 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 5 assignments used, quality = 0.80: HB2 LEU 122 + QD1 LEU 122 OK 80 85 100 95 1.9-2.5 3.1=58, 1.8/4013=52, 1326/3995=27, 570/2.1=19...(13) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.5-7.4 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.6-8.1 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.7-10.5 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.6-11.2 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 29 65 58 76 1.9-4.0 3.3/4007=18, 1.8/3543=17, 4011/2.1=12, 4.0/3994=12...(19) HB VAL 104 - QD1 LEU 122 poor 6 78 30 25 2.0-3.3 456=9, 728/726=9, 3.0/452=8 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.3-5.8 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.3-7.1 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.5-10.0 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 5.3-8.8 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.72 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.62: HB3 LEU 118 + HG LEU 122 OK 62 76 98 84 3.0-4.7 3.0/4004=65, 6.0/4002=35, 540=18, 3909/1318=13 QB ALA 102 - HG LEU 122 far 0 100 0 - 6.2-8.4 QB ALA 55 - HG LEU 422 far 0 97 0 - 9.8-11.7 Violated in 5 structures by 0.01 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.9-5.4 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.9-7.5 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.4 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.2-2.7 3.1=100 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.1-6.3 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.82: QG2 ILE 100 + HA ARG 123 OK 68 71 100 95 2.0-3.8 4039/2.5=72, 3.0/3484=39, 1302/3.0=33, 1340/3.6=22...(8) QD2 LEU 122 + HA ARG 123 OK 44 99 45 99 2.3-6.2 3992/3.0=52, 564/5.4=42, ~3989=39, ~1301=35...(15) QD1 ILE 100 - HA ARG 123 far 7 100 8 - 4.2-5.6 QD1 LEU 122 - HA ARG 123 far 0 99 0 - 4.6-5.8 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.6-8.5 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 9.4-11.4 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 2.2-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 7.8-10.6 HG3 ARG 123 - QD ARG 423 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 7 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 3.4-7.9 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.1-7.9 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.3-6.3 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 6.9-9.7 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 8.7-12.0 HB ILE 100 - QD ARG 423 far 0 97 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.4 2.3=100 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 4.9-13.0 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.1-9.2 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 7.3-9.5 QB ARG 123 - QD ARG 423 far 0 100 0 - 7.6-11.3 HB VAL 104 - QD ARG 123 far 0 99 0 - 7.7-9.5 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.9-10.9 HB3 PRO 98 - QD ARG 423 far 0 90 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 119 + QD ARG 123 OK 93 99 100 93 2.2-3.7 1756=63, 3955/2.3=54, 1761/4027=40, 806/4042=27 QG2 VAL 119 - QD ARG 423 far 0 99 0 - 7.5-9.6 Violated in 1 structures by 0.00 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 7 assignments used, quality = 0.96: QD1 ILE 100 + QD ARG 123 OK 96 97 100 99 2.2-4.1 2729=97, ~4039=38, 3484/4.4=31, ~3554=15...(6) QD1 LEU 122 - QD ARG 123 far 3 100 3 - 4.2-7.2 QD2 LEU 122 - QD ARG 123 far 2 100 3 - 4.3-8.1 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 5.9-7.7 QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.6-7.8 QQG VAL 104 - QD ARG 423 far 0 100 0 - 9.6-11.9 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 2.0-3.5 4031/2.3=48, 4035/2.5=43, 1761/4025=40, 4032/2.5=33...(7) HA GLU 125 - QD ARG 123 far 0 89 0 - 6.0-9.7 Violated in 0 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 54 - QD ARG 423 poor 7 100 23 31 3.2-5.7 2190/4040=31 HB VAL 119 - QD ARG 123 far 0 99 0 - 4.2-6.3 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 4.9-7.8 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 5.1-7.3 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 5.8-8.5 QG GLU 54 - QD ARG 123 far 0 100 0 - 8.1-10.1 HG2 PRO 58 - QD ARG 123 far 0 100 0 - 8.3-11.6 HB VAL 119 - QD ARG 423 far 0 99 0 - 9.4-12.7 Violated in 11 structures by 0.16 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.4 2.3=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 7.6-11.3 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 = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 1.9-2.7 4027/2.3=72, 4035/2.5=63, 610/3.4=53, 4032/2.5=47...(7) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 5.14 A increased from 4.33 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 3.9-5.0 4027/2.5=95, 4035/1.8=94, 4031/2.5=88, 610/3563=57...(6) HA GLU 125 - HG3 ARG 123 far 2 76 3 - 5.2-9.1 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 5.7-12.3 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.2-3.5 1232=100, 4034/1.8=69, 1235/2.5=49, 3.0/3563=37...(11) HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.1-7.2 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.6-9.3 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 6.1-7.4 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.5-11.4 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.0-12.2 Violated in 1 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.69 A increased from 3.47 A): 1 out of 8 assignments used, quality = 0.97: HA ARG 123 + HG2 ARG 123 OK 97 100 98 100 2.1-3.7 3.7=96, 1232/1.8=83, 1235/2.5=53, 3.0/4044=48...(11) HA LEU 122 - HG2 ARG 103 far 2 80 3 - 3.6-7.2 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 4.4-8.9 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.4-7.0 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.3-11.6 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.1-11.1 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 8.8-12.3 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.5-12.2 Violated in 2 structures by 0.01 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 2.2-4.3 4027/2.5=74, 4031/2.5=71, 4032/1.8=56, 610/4044=44...(6) HA GLU 125 - HG2 ARG 103 far 0 54 0 - 4.8-13.0 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 5.9-9.7 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 2 out of 12 assignments used, quality = 0.50: QD2 LEU 122 + HG3 ARG 103 OK 37 96 43 89 1.9-4.6 4008/2.5=36, ~4007=26, 4038/1.8=25, 3556/2.9=24...(14) QD1 LEU 122 + HG3 ARG 103 OK 21 97 23 96 1.9-4.4 4007/2.5=44, 3543/2.9=26, 3556/2.9=24, 3994/3562=21...(20) QG2 ILE 100 - HG3 ARG 123 poor 14 71 20 - 2.6-4.3 QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 3.3-6.3 QD1 ILE 100 - HG3 ARG 123 far 0 100 0 - 3.6-5.8 QG2 ILE 100 - HG3 ARG 103 far 0 67 0 - 3.7-6.1 QD2 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.5-8.4 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.8-7.8 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 6.1-8.0 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 7.6-10.2 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 7.8-9.1 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 8.7-11.4 Violated in 10 structures by 0.24 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 2.9-6.5 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 3.1-7.4 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.2-6.9 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.6-8.3 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 5.3-13.1 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 5.5-7.6 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 6.5-11.0 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 7.0-10.7 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 3 out of 12 assignments used, quality = 0.86: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 46 97 53 90 1.9-4.7 4036/1.8=39, 4008/2.5=31, ~4007=22, 3556/2.9=19...(14) QD1 LEU 122 + HG2 ARG 103 OK 23 97 25 94 1.8-4.1 4007/2.5=38, 4036/1.8=22, 4005/3548=22, ~4036=21...(19) QD1 ILE 100 - HG2 ARG 123 far 12 97 13 - 2.9-6.4 QQG VAL 104 - HG2 ARG 103 far 2 96 3 - 2.1-6.1 QD2 LEU 122 - HG2 ARG 123 far 0 100 0 - 3.2-8.0 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.7-7.7 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.9-7.7 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.7-9.3 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 7.5-10.6 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.76 A increased from 3.34 A): 1 out of 8 assignments used, quality = 0.87: QG2 ILE 100 + QB ARG 123 OK 87 95 100 92 1.9-3.8 ~2729=28, 4021/2.5=28, ~4026=27, 625/2.5=26...(11) QD2 LEU 122 - QB ARG 123 poor 19 85 23 - 2.9-6.3 QD1 ILE 100 - QB ARG 123 far 12 99 13 - 3.0-5.1 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.6-5.9 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.1-7.5 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 7.3-9.6 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.6-8.7 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 8.4-11.1 Violated in 1 structures by 0.00 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.85: QE TYR 52 + QD ARG 423 OK 85 99 93 92 3.5-5.5 2190/4028=67, 238/1756=63, 237/2729=36 QE TYR 52 - QD ARG 123 far 0 99 0 - 5.8-7.8 Violated in 2 structures by 0.02 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.7-4.5 4044/2.5=77, 612=75, 3.0/1235=74, 4043/2.5=66...(16) H LEU 118 - QD ARG 123 far 0 99 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.92: H ASP 120 + QD ARG 123 OK 92 100 93 100 4.2-5.5 3.0/4027=94, 806/4025=85, ~4031=58, ~4035=55...(7) H ALA 55 - QD ARG 423 far 0 97 0 - 5.6-8.2 Violated in 2 structures by 0.01 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.78 A increased from 4.02 A): 1 out of 3 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 3.8-4.6 4044/1.8=91, 3.0/1232=90, 5.0=88, 1300/2.5=75...(16) H ARG 123 - HG3 ARG 103 far 0 88 0 - 5.3-8.7 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.3-11.4 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 4.20 A increased from 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.7-4.1 3.0/4034=71, 1300/2.5=69, 3563/1.8=66, 5.0=60...(17) H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.4-8.1 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.2-11.2 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-2.2 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-3.3 3.0=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 4.8-12.3 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 = 0.85: HB2 ARG 124 + QD ARG 124 OK 85 99 100 85 2.0-2.8 3.0=77, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 7.4-13.5 Violated in 2 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 3.27 A increased from 2.91 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-3.3 3.0=100 HG2 ARG 123 - QD ARG 124 far 0 78 0 - 3.5-8.6 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.4-12.2 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 9.9-17.2 Violated in 3 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 2 78 3 - 2.1-7.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.3-11.4 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 6.1-11.8 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.1-9.9 H VAL 104 - HA ARG 124 far 0 73 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.9 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 6.2-10.3 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.1-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 3.8-4.3 2.1/4062=92, 4064/1.8=79, 3.7/3345=74, ~3512=71...(37) 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 3.4-3.8 3331/3.0=80, 3324/3.0=72, 3513/1.8=70, 1140/1134=68...(34) Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 13 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 QB GLU 99 - HB3 GLU 125 far 4 83 5 - 2.3-13.2 HG3 GLN 101 - HB3 GLN 101 far 0 64 0 - 2.6-2.7 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.4-5.5 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.7-6.1 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.1-6.8 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 7.9-16.9 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 9.1-17.8 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 9.5-18.7 HB2 GLU 125 - HB3 GLU 425 far 0 99 0 - 9.7-29.5 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 9.7-10.2 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 2 assignments used, quality = 0.34: QD2 LEU 96 + HB3 GLN 101 OK 34 61 55 100 5.2-5.7 2.1/4065=88, 4060/1.8=84, ~3506=74, ~4062=74...(31) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 9.1-13.8 Violated in 9 structures by 0.08 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.5-4.9 4062/1.8=87, 3331/3.0=85, 3503/3.0=84, 4092/3.0=77...(29) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.1-13.5 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 3 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 9.1-18.4 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 9 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 376 far 0 69 0 - 3.1-5.7 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 4.1-7.9 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.1-10.3 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 5.2-11.7 HB3 GLU 125 - QG GLU 425 far 0 100 0 - 7.5-26.0 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 8.3-16.8 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.4-13.6 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.5-14.1 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 9 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 2 83 3 - 2.0-12.9 QG PRO 126 - QG GLU 125 far 0 100 0 - 2.9-5.2 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 3.5-6.2 QB GLU 99 - QG GLU 425 far 0 83 0 - 6.8-16.5 HB2 GLU 125 - QG GLU 425 far 0 99 0 - 7.3-26.7 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 8.3-10.2 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 8.5-16.5 QB GLN 105 - QG GLU 125 far 0 60 0 - 9.1-15.6 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 9 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.2-5.5 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 6.5-15.6 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 QG GLU 125 - HB3 GLU 425 far 0 100 0 - 7.5-26.0 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 8.3-16.8 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.1-11.7 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 9.5-15.5 HB2 PRO 126 - HB3 GLN 101 far 0 71 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.4-4.5 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 QG GLU 125 - HB2 GLU 425 far 0 100 0 - 7.3-26.7 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 8.2-16.7 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 8.5-16.5 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.1-11.7 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 9.5-16.0 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 2 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.2-3.4 3.9=100 H GLU 125 - HB3 GLN 101 far 0 72 0 - 9.9-17.1 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 2 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.6-3.9 3.9=100 H GLU 125 - HB2 GLN 101 far 0 77 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.7-2.9 4.0=91, 4074/1.8=82, 4.5/1214=44, ~656=26...(20) H GLY 127 - HB3 GLU 125 far 0 89 0 - 4.2-7.7 H GLN 101 - HB3 GLU 125 far 0 73 0 - 7.2-15.8 H GLY 127 - HB3 GLN 101 far 0 58 0 - 7.9-19.7 H GLU 53 - HB3 GLN 101 far 0 44 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.2-2.3 1134=73, 4073/1.8=65, 4.5/1213=34, 5.2/3476=28...(19) H GLY 127 - HB2 GLU 125 far 13 89 15 - 2.6-8.1 H GLU 53 - HB2 GLN 101 far 0 53 0 - 7.5-7.9 H GLN 101 - HB2 GLU 125 far 0 73 0 - 8.5-16.6 H GLN 59 - HB2 GLN 401 far 0 69 0 - 8.7-9.1 H GLY 127 - HB2 GLN 101 far 0 69 0 - 9.0-19.4 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A): 1 out of 11 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.0-6.1 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.0-7.0 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-6.0 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 7.0-17.2 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 7.3-16.1 HA GLU 54 - HB3 PRO 426 far 0 89 0 - 8.1-19.0 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.2-8.7 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 8.3-8.8 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.2-10.3 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.2-6.3 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 7.7-8.6 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 6.6-11.9 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 1.9-3.0 4082/1.8=69, 3.8=51, 1453/2.2=10, 3.4/1553=3 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 6.8-11.8 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.6-9.1 HA GLU 125 - HD3 PRO 98 far 0 94 0 - 9.3-20.3 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 5.9-7.8 H GLU 60 + HB2 PRO 409 far 0 95 0 - 9.2-10.0 H GLN 105 + HB3 PRO 126 far 0 99 0 - 9.3-18.2 Violated in 20 structures by 3.11 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 4.3-4.9 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 7.9-8.2 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.4-2.6 3.8=98, 656/1.8=78, 2.9/4105=43, ~437=41...(22) 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 3.4-4.3 4096/1.8=89, ~3599=73, 3.1/4092=61, 1198/3.5=58...(26) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 5.5-6.2 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.76: QB ALA 102 + HG3 GLN 101 OK 76 76 100 100 4.9-5.5 2.1/4094=92, 2.9/4104=84, 6.1=75, 5.0/4089=69...(12) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.1-9.5 Violated in 1 structures by 0.00 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 3.4-4.0 3503/1.8=88, 3.1/4090=62, 3331/4089=61, 4062/3.0=58...(27) Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 2 out of 7 assignments used, quality = 0.93: QQG VAL 104 + HG3 GLN 101 OK 82 83 100 99 1.9-3.2 3504/1.8=83, 3501/4089=59, 3591/4092=39, 1211/4104=34...(9) HB3 LEU 96 + HG3 GLN 101 OK 63 63 100 100 3.2-3.8 3599/1.8=70, 3512/3.0=68, 1.8/4090=67, ~4096=57...(27) QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.0-6.9 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 6.4-6.7 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.5-9.0 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 7.2-7.4 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.68 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.71: HA ALA 102 + HG3 GLN 101 OK 71 71 100 100 4.1-4.6 2.9/4104=66, 2.1/4091=57, 5.4/4089=47, 3.6/4102=47...(13) HA PRO 98 - HG3 GLN 101 far 0 100 0 - 5.3-5.5 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.0-7.8 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.5-8.7 Violated in 1 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 0 out of 8 assignments used, quality = 0.00: HA ALA 102 + QG GLN 105 far 0 43 0 - 4.1-5.1 HA PRO 98 + HG2 GLN 101 far 0 100 0 - 4.7-5.8 HA ALA 102 + HG2 GLN 101 far 0 71 0 - 5.0-6.1 HA ARG 103 + QG GLN 105 far 0 43 0 - 6.4-6.8 HA PRO 98 + QG GLN 105 far 0 70 0 - 6.7-8.1 HA GLU 99 + HG2 GLN 101 far 0 99 0 - 8.6-9.0 HA ARG 103 + HG2 GLN 101 far 0 71 0 - 8.6-9.1 HA PHE 50 + HG2 GLN 101 far 0 90 0 - 9.7-10.4 Violated in 20 structures by 0.38 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.69: HB2 LEU 96 + HG2 GLN 101 OK 69 71 98 100 1.8-2.7 4090/1.8=57, 3.1/3503=53, 1198/1194=44, 1.8/3599=41...(26) HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 4.9-5.5 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 7.2-8.2 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.6-11.5 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 9.0-9.9 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.6-11.5 Violated in 1 structures by 0.02 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 + QG GLN 105 far 0 46 0 - 5.2-6.0 QB ALA 102 + HG2 GLN 101 far 0 76 0 - 5.6-6.4 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 8.4-9.6 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 8.8-9.9 Violated in 20 structures by 1.18 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 88 100 98 90 2.2-2.3 437=64, 3.0/656=25, 4.5/1194=16, 1134/4109=16...(12) HG3 GLN 101 - QG GLN 105 far 0 70 0 - 4.3-4.9 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 6.8-7.5 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 7.3-7.5 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 8.0-9.1 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.0-8.8 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.6-2.7 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 3.6-6.3 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 7.2-7.4 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 7.8-9.7 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.3-10.6 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 8.3-10.0 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 9.2-11.1 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.5-4.0 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 94 97 100 98 1.9-2.9 1229=93, 1228/1.8=40, 497/4094=29, 7.2/4093=12 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + HG3 GLN 101 far 17 97 18 - 5.5-5.8 HE22 GLN 59 + HG3 GLN 401 far 0 97 0 - 6.9-8.8 QD PHE 92 + HG3 GLN 101 far 0 99 0 - 7.1-7.6 HE22 GLN 107 + HG3 GLN 101 far 0 71 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.35: H ARG 103 + HG3 GLN 101 OK 35 100 35 100 5.3-5.9 230/4104=81, 3522/4089=78, 3.6/4094=76, 3.7/4091=63...(9) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.6-6.7 Violated in 17 structures by 0.14 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.97: HE21 GLN 101 + HG3 GLN 101 OK 97 100 98 100 3.4-3.4 3.5=100 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 6.7-7.4 H ALA 95 - HG3 GLN 101 far 0 97 0 - 7.2-7.6 Violated in 1 structures by 0.01 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 4.0-4.4 1214/3.0=85, 1213/3.0=79, 3.6/4089=72, 2.9/4094=65...(12) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.4-4.5 1134/3.0=90, 1135/3.0=88, 4.9=83, 4109/1.8=80...(21) H GLY 127 - HG3 GLN 101 far 0 96 0 - 9.4-19.4 H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.4-10.1 H GLN 59 - HG3 GLN 401 far 0 96 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.3-3.5 3.5=100 HE22 GLN 105 + HG2 GLN 101 OK 73 97 90 84 2.9-4.2 1229/1.8=55, 1228=42, 1231/3269=15, 7.2/3504=13...(6) HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 5.5-7.3 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-2.2 3.5=100 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 5.7-7.3 H ALA 95 - HG2 GLN 101 far 0 97 0 - 5.7-6.0 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 6.2-7.3 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 9.4-10.4 H ALA 95 - QG GLN 105 far 0 65 0 - 9.6-10.4 H GLY 57 - HG2 GLN 101 far 0 98 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.64 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.62: H GLY 106 + QG GLN 105 OK 62 63 98 100 4.1-4.7 4.7=96, 2.5/3606=63, 3.6/460=56, 4.6/1215=49...(7) H ALA 102 - HG2 GLN 101 far 2 100 3 - 4.5-5.2 H ALA 102 - QG GLN 105 far 0 70 0 - 6.2-6.9 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.9-8.5 Violated in 3 structures by 0.01 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.97: H GLN 101 + HG2 GLN 101 OK 97 100 98 100 4.2-4.3 1134/3.0=89, 1135/3.0=87, 2.9/656=81, 4.9=80...(20) H GLN 101 - QG GLN 105 far 0 70 0 - 7.5-8.3 H GLN 59 - HG2 GLN 401 far 0 96 0 - 8.4-8.8 H ALA 116 - HG2 GLN 101 far 0 100 0 - 8.8-9.3 H GLY 127 - QG GLN 105 far 0 63 0 - 9.6-18.8 Violated in 1 structures by 0.01 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 3.4-4.2 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 8 assignments used, quality = 0.97: HD2 PRO 97 + QD TYR 52 OK 97 100 100 97 2.8-3.1 1.8/241=38, 3413/252=30, 3423/2.2=29, 2061/2.1=29...(13) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.3-4.7 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 4.5-4.7 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 5.3-6.1 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 5.9-7.0 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 6.2-6.7 HA GLU 113 - QD TYR 352 far 0 78 0 - 8.9-9.6 HA GLU 54 - QD TYR 352 far 0 97 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.91: HA TYR 52 + QD TYR 52 OK 91 100 100 91 2.4-2.5 3.7=47, 2073/61=34, 2.9/62=29, 2068/2.2=23...(9) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 3.5-3.8 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 5.1-6.2 HA TYR 52 - QD TYR 352 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + QD TYR 52 OK 94 96 100 98 2.2-2.6 46/2.2=66, 2.3/245=60, 1605/1665=41, 3.6/2161=35...(10) HA PRO 58 - QD TYR 352 far 0 96 0 - 4.9-5.8 Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 4.12 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.61: HB THR 56 + QD TYR 52 OK 61 73 88 95 3.4-5.0 2.1/248=64, 4.1/63=39, ~1769=31, 2120/61=30...(9) HA THR 56 - QD TYR 52 far 0 95 0 - 5.6-6.1 HA ALA 55 - QD TYR 52 far 0 95 0 - 6.6-7.0 HA ALA 117 - QD TYR 352 far 0 71 0 - 7.5-8.4 Violated in 2 structures by 0.06 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.96 A increased from 3.34 A): 1 out of 3 assignments used, quality = 0.98: HA PRO 58 + QE TYR 52 OK 98 99 100 99 3.7-3.9 42/2.2=70, 3.6/48=58, 2.3/230=54, ~245=36...(10) HA PRO 58 - QE TYR 352 far 0 99 0 - 5.3-6.1 HA GLU 125 - QE TYR 352 far 0 65 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QE TYR 52 far 0 73 0 - 5.0-6.4 HA ALA 55 + QE TYR 52 far 0 95 0 - 5.6-6.4 HA THR 56 + QE TYR 52 far 0 95 0 - 6.2-6.7 HA ALA 117 + QE TYR 352 far 0 71 0 - 7.2-8.1 Violated in 20 structures by 1.13 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.88: HD2 PRO 58 + QE TYR 52 OK 88 92 100 95 2.8-3.0 3.6/46=39, 3.0/230=37, 1760/4189=30, 1.8/2160=29...(11) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.6-4.7 HD2 PRO 58 - QE TYR 352 far 0 92 0 - 4.7-6.0 HA TYR 52 - QE TYR 352 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 2 out of 10 assignments used, quality = 0.93: HA GLU 54 + QE TYR 52 OK 89 99 100 90 2.5-3.1 2183=55, 101/2190=28, 2184/2.2=24, 2.5/2193=19...(11) HD2 PRO 97 + QE TYR 52 OK 33 99 35 96 2.8-3.4 40/2.2=57, 3.0/232=37, 1.8/228=27, ~241=24...(11) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 4.1-4.2 HD2 PRO 97 - QE TYR 352 far 0 99 0 - 4.7-5.3 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 5.6-6.6 HD3 PRO 58 - QE TYR 352 far 0 97 0 - 6.1-7.3 HA GLU 54 - QE TYR 352 far 0 99 0 - 8.0-9.5 QA GLY 128 - QE TYR 52 far 0 95 0 - 9.5-19.9 QA GLY 128 - QE TYR 352 far 0 95 0 - 9.7-18.1 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + HD1 TRP 72 far 0 85 0 - 4.5-5.0 Violated in 20 structures by 1.76 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 40 + HD1 TRP 72 far 0 99 0 - 3.9-4.6 Violated in 20 structures by 0.80 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 41 + HD1 TRP 72 OK 95 99 100 95 4.6-5.0 160/54=62, 5.1/1567=51, 650/648=41, 6.4/222=37 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 6.9-8.0 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 - 6.1-7.3 HA LEU 68 + HD1 TRP 72 far 0 73 0 - 7.1-9.0 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 7.7-8.7 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 7.7-8.3 Violated in 20 structures by 1.27 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.91 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + HD1 TRP 72 OK 86 87 100 99 3.9-4.9 647=81, 716/1651=75, 160/52=55, 3.0/1842=49...(7) Violated in 2 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 3.4-4.2 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 6.8-7.2 H ILE 100 + QE TYR 352 far 0 81 0 - 7.9-8.3 Violated in 20 structures by 2.51 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 117 + QE TYR 352 far 0 93 0 - 8.0-8.6 H HIS 51 + QE TYR 52 far 0 81 0 - 8.8-8.9 H ALA 63 + QE TYR 52 far 0 87 0 - 9.5-10.4 H GLY 94 + QE TYR 52 far 0 60 0 - 9.9-10.2 Violated in 20 structures by 2.99 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 101 + QE TYR 52 far 0 63 0 - 7.5-8.1 H LEU 122 + QE TYR 352 far 0 100 0 - 8.2-9.4 HE21 GLN 101 + QE TYR 352 far 0 63 0 - 9.1-10.3 Violated in 20 structures by 2.70 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.29 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QE TYR 52 OK 99 99 100 100 3.9-4.2 61/2.2=87, 2073/2068=51, 2093/2087=39, 5.6/2183=36...(11) H GLU 54 + QE TYR 52 OK 38 87 45 98 4.0-4.5 3.0/2183=72, 4.4/2190=44, 3.3/2193=43, ~2184=34...(11) H GLU 53 - QE TYR 352 far 0 99 0 - 8.7-9.7 H GLU 54 - QE TYR 352 far 0 87 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 50 + QD TYR 52 far 0 93 0 - 7.4-7.8 Violated in 20 structures by 4.12 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.98: H GLU 53 + QD TYR 52 OK 98 99 100 98 1.9-2.2 2073/41=61, 150=51, 59/2.2=35, 2093/2088=34...(11) H GLU 54 - QD TYR 52 far 0 87 0 - 4.4-4.7 H GLU 53 - QD TYR 352 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.17 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 4.1-4.1 2.9/41=84, 149=81, 791/2.1=80, 1727/246=51...(10) H TYR 52 - QD TYR 352 far 0 89 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.88 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.98: H THR 56 + QD TYR 52 OK 98 99 100 99 4.2-4.7 4.1/44=65, 818/248=64, 814/2088=56, 813/2184=46...(8) H HIS 51 - QD TYR 52 far 0 100 0 - 6.6-6.7 H ALA 63 - QD TYR 52 far 0 100 0 - 7.9-8.6 H ALA 63 - QD TYR 352 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 53 + HE1 HIS 51 far 0 78 0 - 5.2-7.6 HA THR 56 + HE1 HIS 51 far 0 100 0 - 8.1-9.9 Violated in 20 structures by 2.71 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 + HD2 HIS 51 far 0 100 0 - 8.5-10.5 Violated in 20 structures by 6.12 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 4 assignments used, quality = 0.00: HA GLU 53 + HD2 HIS 51 far 0 100 0 - 5.6-6.5 HA THR 56 + HD2 HIS 51 far 0 90 0 - 5.9-7.0 HA GLU 60 + HD2 HIS 51 far 0 93 0 - 6.5-8.0 HA2 GLY 57 + HD2 HIS 51 far 0 60 0 - 7.9-8.5 Violated in 20 structures by 1.12 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.86: HA PHE 50 + HD2 HIS 51 OK 86 96 100 90 2.8-3.9 796/320=56, 2041/4.0=43, 2028=34, 7.0/152=21...(6) HA TYR 52 - HD2 HIS 51 far 6 63 10 - 4.3-4.6 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.8-11.1 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 4 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.6-5.8 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 5.0-5.8 QE PHE 92 - QE PHE 50 far 0 89 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 4.06 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 61 + QE PHE 50 OK 100 100 100 100 2.9-4.1 2258=96, 3.6/78=45, ~277=43, 5.4/4131=24...(9) HB THR 56 - QE PHE 50 far 0 65 0 - 5.8-7.0 HB2 SER 111 - QE PHE 350 far 0 99 0 - 7.3-9.0 Violated in 3 structures by 0.01 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.60: HA ALA 63 + QE PHE 50 OK 60 78 100 77 3.1-3.7 3.0/76=44, 5.4/2071=21, 5.8/78=20, 6.5/264=17...(6) HA PHE 50 - QE PHE 50 far 0 87 0 - 4.0-4.1 HA GLN 64 - QE PHE 50 far 0 100 0 - 4.3-5.1 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 6.0-6.9 HA TYR 52 - QE PHE 50 far 0 78 0 - 6.1-6.5 Violated in 1 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): 2 out of 4 assignments used, quality = 0.98: H HIS 51 + QD PHE 50 OK 92 95 100 97 3.0-3.6 796/81=65, 4.5=60, 781/2.5=50, 143/4.5=30...(7) H ALA 63 + QD PHE 50 OK 80 90 98 90 1.6-3.4 ~72=32, 906/2396=24, 6.2/277=20, 6.6/275=18...(14) H THR 56 - QD PHE 50 far 0 100 0 - 8.5-9.4 H ALA 63 - QD PHE 350 far 0 90 0 - 9.6-11.5 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 5 assignments used, quality = 0.85: H ALA 63 + QE PHE 50 OK 85 87 100 98 1.4-2.5 3.0/72=76, 4.6/78=42, 389/4131=33, 6.6/264=26...(10) H HIS 51 - QE PHE 50 far 2 81 3 - 4.5-5.0 H ALA 117 - QE PHE 350 far 0 93 0 - 7.0-8.7 H GLY 94 - QE PHE 50 far 0 60 0 - 7.6-8.7 H GLU 90 - QE PHE 350 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: H ALA 116 + QE PHE 350 far 0 100 0 - 6.1-7.8 H GLN 59 + QE PHE 50 far 0 90 0 - 6.3-7.2 H LEU 68 + QE PHE 50 far 0 99 0 - 6.5-8.1 H LEU 89 + QE PHE 350 far 0 100 0 - 7.1-8.6 Violated in 20 structures by 1.13 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.67: H LEU 62 + QE PHE 50 OK 67 71 100 95 2.7-3.5 3.6/71=67, 4.6/76=50, 5.8/72=41, 877/84=30...(6) H LEU 62 - QE PHE 350 far 0 71 0 - 9.3-10.9 Violated in 0 structures by 0.00 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 - 6.7-7.6 Violated in 20 structures by 2.80 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.94: H GLN 64 + QD PHE 50 OK 84 87 100 97 2.5-4.3 3.8/275=62, 3.8/276=51, ~2071=37, 4.6/75=26...(10) H LEU 62 + QD PHE 50 OK 62 65 100 94 2.7-3.9 3.6/277=65, 2399/284=44, 4.6/75=26, 2392/283=21...(8) HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.1-7.7 H LEU 93 - QD PHE 50 far 0 95 0 - 7.3-8.7 H LEU 62 - QD PHE 350 far 0 65 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.92: HA PHE 50 + QD PHE 50 OK 92 100 100 92 1.6-2.0 3.7=59, 796/4.5=30, ~772=19, ~775=19...(10) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.6-5.4 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 7.6-8.7 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 8 assignments used, quality = 0.00: HA GLN 59 + QD PHE 50 far 0 100 0 - 5.7-6.7 HA GLN 91 + QD PHE 50 far 0 96 0 - 6.0-7.7 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.7-8.0 HA PRO 112 + QD PHE 350 far 0 78 0 - 6.8-8.0 HA LEU 89 + QD PHE 350 far 0 78 0 - 8.0-9.8 HA GLN 59 + QD PHE 350 far 0 100 0 - 9.1-10.0 HA PRO 112 + QD PHE 50 far 0 78 0 - 9.7-10.8 HA LEU 89 + QD PHE 50 far 0 78 0 - 9.8-11.5 Violated in 20 structures by 1.27 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.50 A increased from 4.45 A): 1 out of 8 assignments used, quality = 0.64: HA GLN 59 + QE PHE 50 OK 64 71 100 90 4.5-5.5 877/78=50, 2216/76=46, 5.4/4131=46, 8.1/71=31 HA PRO 112 - QE PHE 350 lone 1 100 63 1 5.1-6.3 HA PHE 92 - QE PHE 50 far 0 96 0 - 5.9-7.5 HB3 SER 111 - QE PHE 350 far 0 95 0 - 7.6-9.9 HA GLN 91 - QE PHE 50 far 0 97 0 - 8.1-9.8 HA PHE 92 - QE PHE 350 far 0 96 0 - 8.3-8.9 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.4-9.9 HA GLN 59 - QE PHE 350 far 0 71 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 3.2-4.2 1150=87, 3.3/288=73, 3.0/87=65, 3155/88=49...(10) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: H CYS 69 + HZ PHE 47 far 0 96 0 - 4.8-6.3 Violated in 20 structures by 1.03 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 91 + HZ PHE 47 OK 99 100 100 99 3.4-4.3 2.5/288=84, 3.0/85=63, 3.9/295=51, ~314=49...(6) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.7-7.1 HA PRO 112 - HZ PHE 47 far 0 97 0 - 9.7-10.6 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 9.8-11.8 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.58 A increased from 3.37 A): 1 out of 3 assignments used, quality = 0.92: HA VAL 88 + HZ PHE 47 OK 92 96 98 99 2.4-3.6 3153=82, 3154/2.2=53, 3.2/294=36, 3.0/321=32...(11) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 9.1-9.7 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.2-9.9 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 5 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HZ2 TRP 72 - HZ PHE 47 lone 2 90 28 8 2.7-4.7 2538/285=6, ~248=2 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 3.3-4.8 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.4-9.0 H GLU 67 - HZ PHE 347 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.97: H CYS 69 + QE PHE 47 OK 97 100 98 100 2.8-4.4 96/2.2=81, 984/312=63, 986/311=63, 4.1/2524=41...(9) 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 2 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 7.9-9.5 HB2 SER 111 + QE PHE 47 far 0 93 0 - 9.3-10.8 Violated in 20 structures by 3.57 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.90: HA GLN 91 + QE PHE 47 OK 73 73 100 99 3.2-4.2 2.5/314=75, ~288=47, 3.6/425=38, ~1150=37...(9) HA LEU 65 + QE PHE 47 OK 62 63 100 100 1.9-3.1 102/2.2=74, 3.0/315=66, 4.0/318=54, 3.0/2383=46...(8) HA LEU 89 - QE PHE 47 far 0 97 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 4.18 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 3.0-4.1 3154=96, 88/2.2=84, 3.2/3164=56, ~370=31...(15) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.9-8.7 HA VAL 88 - QE PHE 347 far 0 96 0 - 8.8-9.8 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.8-9.4 Violated in 1 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.94: H CYS 69 + QD PHE 47 OK 94 97 98 100 2.6-3.7 200=76, 91/2.2=59, 4.1/301=51, 4.7/306=41...(11) H LEU 65 - QD PHE 47 far 2 60 3 - 4.0-5.5 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.50 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.67: H ARG 70 + QD PHE 47 OK 67 100 68 100 4.6-6.1 194/96=83, 2551/2547=63, 2544/2542=55, 7.0/301=42...(8) H GLU 41 - QD PHE 47 far 0 100 0 - 8.1-9.1 H LEU 73 - QD PHE 47 far 0 60 0 - 8.5-9.7 Violated in 13 structures by 0.15 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.88 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.74: H GLN 91 + QE PHE 47 OK 63 63 100 100 3.9-4.9 3.3/314=79, 1150/2.2=55, ~288=51, ~87=49...(12) H ARG 70 + QE PHE 47 OK 29 90 33 99 4.7-5.5 4.7/311=59, 4.7/312=58, 194/91=58, 97/2.2=48...(9) H ARG 70 - QE PHE 347 far 0 90 0 - 9.1-10.7 H GLU 41 - QE PHE 47 far 0 89 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 3.5-5.6 H GLU 67 - QD PHE 47 far 0 85 0 - 4.6-6.3 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.8-6.4 H TRP 72 - QD PHE 47 far 0 76 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.5-3.2 3.7=86, 3.0/131=42, 1975/306=31, ~674=25...(10) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.8-2.7 3.0/302=57, 2386=55, 4.0/2404=52, 2485/306=38...(9) HA GLN 91 - QD PHE 47 far 0 60 0 - 4.3-5.3 HA LEU 89 - QD PHE 47 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 0 out of 10 assignments used, quality = 0.00: HA ARG 66 + QD PHE 47 far 0 81 0 - 4.5-6.4 HA LEU 45 + QD PHE 47 far 0 90 0 - 4.9-6.3 HA LEU 62 + QD PHE 47 far 0 100 0 - 5.8-7.2 HA2 GLY 94 + QD PHE 47 far 0 78 0 - 8.2-8.9 HA LEU 84 + QD PHE 347 far 0 90 0 - 8.6-10.7 HA LEU 84 + QD PHE 47 far 0 90 0 - 9.0-10.8 HD3 PRO 112 + QD PHE 47 far 0 65 0 - 9.1-9.8 HA ARG 66 + QD PHE 347 far 0 81 0 - 9.1-10.8 HA3 GLY 94 + QD PHE 47 far 0 98 0 - 9.6-10.2 HA LEU 93 + QD PHE 47 far 0 65 0 - 10.0-10.6 Violated in 20 structures by 0.61 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 3 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 far 0 100 0 - 4.7-5.6 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 9.0-9.4 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 6 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 3.1-3.4 440=100, 444/2.4=81, 2.9/107=66, 3246/2.4=56...(18) H LEU 62 + QD PHE 392 OK 98 98 100 100 2.7-3.6 882/4145=74, 186=74, 187/2.2=60, 4.4/4215=53...(17) H LEU 62 - QD PHE 92 far 0 98 0 - 5.4-6.1 H GLN 64 - QD PHE 392 far 0 100 0 - 6.0-7.0 H GLN 64 - QD PHE 92 far 0 100 0 - 9.0-10.0 H LEU 93 - QD PHE 392 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 1 out of 12 assignments used, quality = 0.65: HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.9-3.2 2.9/440=60, 1864=44, 3.6/432=43, 3.9/3289=40...(14) HA LEU 62 - QD PHE 392 far 15 100 15 - 4.0-5.1 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 4.2-4.8 HA LEU 62 - QD PHE 92 far 0 100 0 - 4.7-5.6 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 4.8-5.1 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 4.9-5.2 HA GLU 113 - QD PHE 92 far 0 85 0 - 6.4-6.8 HA ARG 66 - QD PHE 392 far 0 81 0 - 7.4-9.0 HA ARG 66 - QD PHE 92 far 0 81 0 - 9.0-10.1 HA2 GLY 94 - QD PHE 392 far 0 78 0 - 9.0-9.8 HA VAL 104 - QD PHE 92 far 0 87 0 - 9.2-10.4 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 3 out of 10 assignments used, quality = 1.00: HA PHE 92 + QD PHE 92 OK 95 96 100 99 3.0-3.2 3.7=76, 449/445=39, 3.6/440=37, 3.0/129=36...(16) HA PRO 112 + QD PHE 92 OK 83 100 90 92 3.2-3.5 2.3/144=60, 2.3/152=27, 3743/150=24, 385/2.4=20...(11) HA GLN 59 + QD PHE 392 OK 65 71 100 92 2.6-2.9 111/2.2=57, 877/186=27, ~133=20, 1604/4145=19...(12) HA PHE 92 - QD PHE 392 far 0 96 0 - 6.2-6.9 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.4-6.5 HA GLN 59 - QD PHE 92 far 0 71 0 - 6.9-7.4 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.2-7.8 HA PRO 112 - QD PHE 392 far 0 100 0 - 8.7-9.3 HA GLN 105 - QD PHE 92 far 0 99 0 - 8.7-9.9 HA GLN 91 - QD PHE 392 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QE PHE 392 far 0 93 0 - 5.9-6.2 QE TYR 52 + QE PHE 92 far 0 93 0 - 6.3-6.6 Violated in 20 structures by 1.53 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 58 + QE PHE 392 OK 87 87 100 100 3.8-4.2 2.3/156=71, 116/2.2=68, 1605/1666=67, 2.3/2175=58...(16) HA PRO 58 - QE PHE 92 far 0 87 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 1 out of 10 assignments used, quality = 0.91: HA GLN 59 + QE PHE 392 OK 91 95 100 96 1.9-2.3 2.9/133=34, 877/132=33, 4.9/156=23, 5.3/110=21...(17) HA PRO 112 - QE PHE 92 far 0 97 0 - 3.9-4.3 HA PHE 92 - QE PHE 92 far 0 73 0 - 4.7-4.8 HA PHE 92 - QE PHE 392 far 0 73 0 - 5.5-6.6 HA GLN 59 - QE PHE 92 far 0 95 0 - 6.3-6.8 HA PRO 112 - QE PHE 392 far 0 97 0 - 8.1-8.9 HB3 SER 111 - QE PHE 92 far 0 71 0 - 8.3-9.3 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.5-8.6 HA GLN 105 - QE PHE 92 far 0 100 0 - 8.8-10.4 HA GLN 91 - QE PHE 392 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.85 A increased from 4.08 A): 2 out of 13 assignments used, quality = 0.84: HA LEU 93 + QE PHE 92 OK 62 65 95 100 4.5-4.9 107/2.2=91, ~440=52, 3.9/3290=48, 3332/165=47...(8) HA LEU 62 + QE PHE 392 OK 57 100 58 100 4.4-5.4 3.0/132=74, 3.9/4216=62, 4.9/158=59, 1852/2.2=51...(11) HA3 GLY 94 - QE PHE 92 far 0 98 0 - 5.6-6.1 HA LEU 62 - QE PHE 92 far 0 100 0 - 5.7-6.9 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 5.9-6.3 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.0-6.5 HA GLU 113 - QE PHE 92 far 0 85 0 - 6.5-7.1 HA2 GLY 94 - QE PHE 392 far 0 78 0 - 7.7-8.7 HA VAL 104 - QE PHE 92 far 0 87 0 - 8.6-9.8 HA3 GLY 94 - QE PHE 392 far 0 98 0 - 8.6-9.6 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 9.2-10.2 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.3-10.6 HA LEU 93 - QE PHE 392 far 0 65 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 0 100 0 - 4.8-5.8 HD2 HIS 51 - HZ PHE 392 far 0 89 0 - 9.8-11.2 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 9 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 2 93 3 - 2.3-3.1 QD PHE 92 - QE PHE 392 far 0 87 0 - 4.7-5.6 HZ PHE 92 - QE PHE 392 far 0 99 0 - 4.8-5.8 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 7.5-8.2 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.8-11.7 H PHE 50 - QE PHE 392 far 0 100 0 - 9.5-10.6 H PHE 50 - QE PHE 92 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.2-5.6 QE TYR 52 + HZ PHE 92 far 0 93 0 - 5.8-6.3 Violated in 20 structures by 0.79 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HZ PHE 392 OK 99 99 100 100 3.2-3.8 2.3/170=86, 2.3/168=86, 110/2.2=63, 3.8/169=58...(12) HA PRO 58 - HZ PHE 92 far 0 99 0 - 5.5-5.9 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 6 assignments used, quality = 0.70: HA GLN 59 + HZ PHE 392 OK 70 81 100 87 2.5-3.0 4.9/170=28, 4.9/168=28, ~133=22, 5.3/116=22...(12) HA ALA 116 - HZ PHE 92 far 0 97 0 - 4.6-5.1 HA GLN 59 - HZ PHE 92 far 0 81 0 - 7.0-7.8 HA ALA 115 - HZ PHE 92 far 0 100 0 - 7.9-8.5 HA LEU 89 - HZ PHE 92 far 0 100 0 - 9.2-10.0 HA ALA 116 - HZ PHE 392 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 HZ3 TRP 72 - HZ2 TRP 372 far 0 89 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.80: HA LEU 87 + HH2 TRP 72 OK 80 96 100 83 1.1-1.7 121/2.5=53, 4.0/205=30, 3.7/203=29, 349/204=9...(8) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 7.9-9.2 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 1 assignment used, quality = 0.96: HA LEU 87 + HZ2 TRP 72 OK 96 100 100 97 2.1-3.7 120/2.5=75, 5.4/138=33, 6.1/191=33, 6.3/194=30...(9) 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 = 0.85: HB2 TRP 72 + HE3 TRP 72 OK 85 97 98 91 3.1-3.8 4.2=73, 2638/123=25, 229/5.7=24, 7.3/208=14...(7) Violated in 4 structures by 0.01 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 4.43 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.91: HA CYS 69 + HE3 TRP 72 OK 91 98 98 95 3.6-4.5 213/2.5=61, 3.5/136=54, 2638/122=41, 2537/5.1=33...(7) Violated in 1 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.34 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB3 TRP 72 + HE3 TRP 72 OK 99 99 100 100 3.8-4.2 4.2=100 HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 43 - HE3 TRP 72 far 0 98 0 - 5.8-6.8 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.6-10.3 QG ARG 66 - HE3 TRP 372 far 0 65 0 - 8.0-10.9 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 8.7-12.4 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 9.5-12.0 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.2-4.2 4.5=94, 3250/2.4=78, 4.6/440=50, 1166/144=45...(18) H PHE 92 - QD PHE 392 far 0 78 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.57: H ALA 61 + QE PHE 392 OK 57 57 100 99 2.8-3.7 2.9/158=82, ~4145=51, 4.5/132=47, ~171=32...(13) H GLY 94 - QE PHE 92 far 0 90 0 - 5.1-5.4 H ALA 61 - QE PHE 92 far 0 57 0 - 6.6-7.2 H ALA 117 - QE PHE 92 far 0 100 0 - 7.2-7.4 H GLY 94 - QE PHE 392 far 0 90 0 - 7.6-8.7 H GLU 90 - QE PHE 92 far 0 96 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: H VAL 119 + QE PHE 92 far 0 68 0 - 6.5-7.2 Violated in 20 structures by 2.30 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.99: H LEU 62 + QE PHE 392 OK 99 99 100 100 2.2-3.0 187=83, 882/1666=75, 877/111=69, 186/2.2=68...(16) H LEU 93 - QE PHE 92 far 0 78 0 - 5.4-5.7 H LEU 62 - QE PHE 92 far 0 99 0 - 5.6-6.3 H GLN 64 - QE PHE 392 far 0 89 0 - 6.6-7.6 H LEU 93 - QE PHE 392 far 0 78 0 - 8.7-9.7 H ALA 102 - QE PHE 92 far 0 57 0 - 9.2-10.0 H GLN 64 - QE PHE 92 far 0 89 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.99: H GLN 59 + QE PHE 392 OK 99 99 100 100 3.0-3.3 2.9/111=86, 3.5/110=62, 3.9/156=57, ~117=53...(21) H ALA 116 - QE PHE 92 far 0 97 0 - 5.0-5.2 H GLN 101 - QE PHE 92 far 0 100 0 - 7.1-7.8 H GLN 59 - QE PHE 92 far 0 99 0 - 7.1-7.5 H LEU 89 - QE PHE 92 far 0 96 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 + HH2 TRP 72 far 0 100 0 - 6.7-9.7 Violated in 20 structures by 3.51 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 3 assignments used, quality = 0.85: H ARG 70 + HE3 TRP 72 OK 85 100 98 87 3.7-4.6 3.5/123=60, 991/208=41, 195/4.3=34, 222/8.7=14 H ARG 70 - HE3 TRP 372 far 0 100 0 - 8.6-10.3 H GLU 41 - HE3 TRP 72 far 0 100 0 - 9.9-10.6 Violated in 2 structures by 0.02 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 6.5-9.4 H LEU 84 + HE3 TRP 372 far 0 100 0 - 8.3-9.9 H ARG 78 + HE3 TRP 72 far 0 89 0 - 9.4-10.5 H ARG 78 + HE3 TRP 372 far 0 89 0 - 9.9-11.0 Violated in 20 structures by 2.62 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 5.09 A increased from 4.79 A): 1 out of 3 assignments used, quality = 0.74: HA LEU 86 + HZ2 TRP 72 OK 74 76 98 100 3.6-5.2 2.9/191=88, 4.0/194=70, 4.0/193=69, 5.4/121=50...(11) HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 8.8-10.6 HA GLU 67 - HZ2 TRP 372 far 0 100 0 - 9.4-11.4 Violated in 1 structures by 0.02 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 7.0-9.6 HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 7.0-8.6 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 7.9-9.3 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 8.3-10.1 Violated in 20 structures by 1.70 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 392 far 0 92 0 - 7.8-8.1 QE TYR 52 + QD PHE 92 far 0 92 0 - 8.0-8.3 Violated in 20 structures by 2.53 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.7-2.7 2.4=100 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 5.7-8.2 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 7.8-8.4 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 5.36 A increased from 4.51 A): 1 out of 5 assignments used, quality = 0.95: HB VAL 88 + QD PHE 92 OK 95 100 95 100 3.4-5.5 2.1/150=99, 1165/4.5=57 HB VAL 88 - QD PHE 392 far 0 100 0 - 6.0-8.5 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 8.5-10.1 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 8.7-9.5 QB GLN 107 - QD PHE 92 far 0 65 0 - 9.5-11.3 Violated in 1 structures by 0.01 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): 1 out of 8 assignments used, quality = 0.95: HB3 PRO 112 + QD PHE 92 OK 95 100 100 95 1.9-2.5 3796/150=39, 4266/4215=39, 1.8/152=31, 1166/4.5=28...(14) QB ALA 61 - QD PHE 92 far 0 89 0 - 4.0-4.9 QB ALA 61 - QD PHE 392 far 0 89 0 - 4.2-5.2 HB2 LEU 93 - QD PHE 92 far 0 83 0 - 4.7-5.2 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.4-7.4 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 7.2-7.8 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 8.0-8.4 HG LEU 118 - QD PHE 92 far 0 73 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.70 A increased from 3.29 A): 3 out of 4 assignments used, quality = 0.92: HG LEU 62 + QD PHE 92 OK 78 83 95 99 1.9-3.8 2.1/147=52, ~166=38, ~4212=34, 2291/3.7=31...(20) QB ALA 115 + QD PHE 92 OK 53 99 65 82 3.6-4.0 1688/2.2=56, 3320/148=31, 3742/108=17, 1683/144=13...(7) HG LEU 62 + QD PHE 392 OK 24 83 30 97 3.5-5.1 2.1/4215=74, ~4216=39, 5.3/186=24, 4.3/1852=20...(14) QB ALA 115 - QD PHE 392 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.4-2.7 2308=73, 166/2.2=64, 4212/2.4=58, 2289/3.7=50...(27) QD2 LEU 62 + QD PHE 392 OK 30 100 30 100 3.2-4.4 4215=97, 4216/2.2=66, 4209/4145=47, 2361/4289=33...(13) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.38 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 3.8-4.3 165/2.2=83, 2.1/153=57, ~167=51, 3318/3289=50...(12) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 92 far 0 83 0 - 3.9-5.6 QD1 LEU 65 + QD PHE 392 far 0 83 0 - 3.9-5.1 QD2 LEU 93 + QD PHE 92 far 0 73 0 - 4.0-4.5 Violated in 20 structures by 0.47 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.98: QG1 VAL 88 + QD PHE 92 OK 98 100 100 98 2.3-3.7 3796/144=47, 2760=42, 2.1/142=33, 1169/4.5=32...(16) QG1 VAL 88 - QD PHE 392 far 0 100 0 - 4.9-6.6 QD1 LEU 93 - QD PHE 92 far 0 63 0 - 5.6-6.2 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 5.8-6.5 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.9-7.3 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 7.4-8.1 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 8.7-9.3 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 8.7-9.3 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 9.5-9.9 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + QD PHE 92 far 0 65 0 - 5.1-5.7 QD1 LEU 68 + QD PHE 392 far 0 83 0 - 8.8-9.7 QD1 LEU 68 + QD PHE 92 far 0 83 0 - 9.2-10.6 QG1 VAL 119 + QD PHE 392 far 0 65 0 - 9.2-9.9 Violated in 20 structures by 1.23 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.97: HB2 PRO 112 + QD PHE 92 OK 93 93 100 100 2.7-3.1 1.8/144=92, 3794/150=52, 2266/147=43, 4264/4215=37...(12) QB GLN 59 + QD PHE 392 OK 64 68 100 94 3.8-4.1 ~111=48, ~133=32, 159/2.2=28, 2.5/2221=25...(9) HB3 PRO 58 - QD PHE 392 far 0 98 0 - 4.7-5.0 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.8-7.6 HB3 PRO 58 - QD PHE 92 far 0 98 0 - 6.6-7.3 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 7.3-7.7 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 7.5-8.0 QB GLU 114 - QD PHE 92 far 0 57 0 - 8.2-8.7 QB GLN 59 - QD PHE 92 far 0 68 0 - 8.3-8.7 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.3-10.0 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.10 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 4.1-5.0 167/2.2=92, 2.1/148=90, 183/3.8=71, ~165=71...(9) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.72 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.5-4.5 4.4=100 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 7.2-8.3 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 7.4-9.8 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 5.6-6.2 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 8.7-9.3 Violated in 20 structures by 1.34 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.46 A increased from 4.20 A): 1 out of 7 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 392 OK 100 100 100 100 3.0-4.4 168/2.2=89, 2.3/157=74, 2170=74, 2.3/110=71...(17) HG2 GLN 101 - QE PHE 92 far 0 92 0 - 5.3-6.1 HB2 PRO 58 - QE PHE 92 far 0 100 0 - 5.5-6.0 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 6.6-8.4 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 8.4-9.8 QG GLN 105 - QE PHE 92 far 0 97 0 - 9.0-10.4 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.31 A increased from 4.05 A): 1 out of 8 assignments used, quality = 0.87: HG2 PRO 58 + QE PHE 392 OK 87 87 100 100 2.9-4.3 169/2.2=79, 2.3/156=67, 2.3/2175=54, ~170=52...(17) HB VAL 119 - QE PHE 92 far 0 98 0 - 5.1-6.7 HG2 PRO 58 - QE PHE 92 far 0 87 0 - 7.2-7.8 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.7-8.3 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 8.0-8.5 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 8.1-9.7 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 9.4-10.3 QB GLN 107 - QE PHE 92 far 0 83 0 - 9.6-11.5 Violated in 4 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.51 A increased from 3.31 A): 1 out of 9 assignments used, quality = 0.77: QB ALA 61 + QE PHE 392 OK 77 89 88 100 2.7-3.8 1666=86, 4145/2.2=64, 2.9/130=39, 882/132=36...(13) HB3 PRO 112 - QE PHE 92 far 0 100 0 - 3.6-4.2 QB ALA 61 - QE PHE 92 far 0 89 0 - 4.2-4.9 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 6.8-7.2 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 6.9-7.8 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 7.0-8.3 HG LEU 118 - QE PHE 92 far 0 73 0 - 7.9-8.6 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 8.4-9.0 HG LEU 122 - QE PHE 92 far 0 73 0 - 9.3-11.4 Violated in 3 structures by 0.05 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 3 out of 11 assignments used, quality = 0.99: HB3 PRO 58 + QE PHE 392 OK 87 92 95 100 2.7-3.1 170/2.2=78, 1.8/156=63, 2.3/157=61, 2.3/110=58...(20) QB GLN 59 + QE PHE 392 OK 83 83 100 100 3.5-3.7 2.5/111=76, 3.2/133=45, ~117=43, 1620/1657=37...(20) HB2 PRO 112 + QE PHE 92 OK 49 99 53 95 3.6-4.4 ~144=53, 2266/166=52, 152/2.2=38, 4264/4216=32...(8) HB3 PRO 58 - QE PHE 92 far 0 92 0 - 5.1-5.8 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 6.6-7.8 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 7.6-8.2 QB GLN 59 - QE PHE 92 far 0 83 0 - 7.7-8.1 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.8-8.3 QB GLN 105 - QE PHE 92 far 0 100 0 - 8.2-10.3 QB GLU 114 - QE PHE 92 far 0 73 0 - 8.6-9.0 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 95 + QE PHE 92 OK 98 98 100 100 2.0-2.4 1721/2.2=85, 1722=69, 3311/167=46, ~445=45...(11) QB ALA 95 + QE PHE 392 OK 53 98 100 54 2.7-3.4 3310/1666=22, 1725/130=16, 1715/112=15, 1726/187=9 QG ARG 48 - QE PHE 92 far 0 100 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 4.34 A increased from 3.86 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 4.2-4.3 176/2.2=73, 1657=64, 2.1/3893=48, 2.9/964=47...(10) QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.9-6.7 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.7-8.2 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 7.5-8.8 QG2 THR 56 - QE PHE 92 far 0 83 0 - 7.6-8.7 QB ALA 116 - QE PHE 392 far 0 90 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 4.22 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 3.8-4.1 3973=95, 3951/165=65, 3949/167=59, 2.1/3977=44...(8) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 5.7-7.1 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 6.4-7.4 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QE PHE 392 far 0 92 0 - 4.9-6.2 QD2 LEU 93 + QE PHE 92 far 0 60 0 - 5.0-5.6 QD1 LEU 65 + QE PHE 92 far 0 92 0 - 5.2-7.0 QD2 LEU 93 + QE PHE 392 far 0 60 0 - 9.5-10.3 QD1 LEU 87 + QE PHE 392 far 0 60 0 - 10.0-12.6 QD1 LEU 87 + QE PHE 92 far 0 60 0 - 10.0-11.6 Violated in 20 structures by 1.16 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.5-3.5 3354=64, 2.1/167=63, 148/2.2=55, 3951/163=48...(15) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 8.0-8.5 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 2 assignments used, quality = 0.96: QD2 LEU 62 + QE PHE 92 OK 96 100 98 98 3.2-3.9 147/2.2=56, 4212/4.4=39, 2309=38, 3238/4.4=31...(15) QD2 LEU 62 - QE PHE 392 far 7 100 8 - 3.6-4.8 Violated in 3 structures by 0.02 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.9-3.2 3349=89, 2.1/165=78, 183/2.2=62, 3949/163=55...(13) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 6.4-7.0 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 = 1.00: HB2 PRO 58 + HZ PHE 392 OK 100 100 100 100 1.4-3.3 1.8/170=73, 2169=58, 2.3/169=57, 2.3/116=49...(12) HB2 PRO 58 - HZ PHE 92 far 0 100 0 - 5.1-5.6 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 7.1-9.4 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.97 A increased from 3.74 A): 1 out of 5 assignments used, quality = 0.87: HG2 PRO 58 + HZ PHE 392 OK 87 87 100 100 2.2-3.9 2.3/170=76, 2.3/168=75, 157/2.2=62, 3.8/116=43...(11) HB VAL 119 - HZ PHE 92 far 0 98 0 - 6.1-7.0 HG2 PRO 58 - HZ PHE 92 far 0 87 0 - 7.2-7.7 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.3-9.4 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.5-10.1 Violated in 2 structures by 0.00 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 10 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 392 OK 92 92 100 100 1.3-1.6 1.8/168=72, 2.3/169=57, 2.3/116=48, ~156=34...(14) QB GLN 59 - HZ PHE 392 far 6 83 8 - 3.7-4.0 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 5.0-6.1 HB3 PRO 58 - HZ PHE 92 far 0 92 0 - 5.1-5.6 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.9-9.0 QB GLN 59 - HZ PHE 92 far 0 83 0 - 8.4-9.0 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 8.7-9.7 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 9.0-9.7 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 9.0-9.8 QB GLU 114 - HZ PHE 92 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.94 A increased from 4.16 A): 1 out of 8 assignments used, quality = 0.80: QB ALA 61 + HZ PHE 392 OK 80 89 90 100 4.0-5.2 158/2.2=98, 4145/3.8=73, 1605/116=63, ~130=50...(8) QB ALA 61 - HZ PHE 92 poor 13 89 45 33 4.7-5.6 1596/4306=19, 1604/7.2=11, 6.0/2301=6 HB3 PRO 112 - HZ PHE 92 far 7 100 8 - 4.9-5.7 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 8.5-9.5 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.9-10.2 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 9.0-9.5 HG LEU 118 - HZ PHE 92 far 0 73 0 - 9.1-10.0 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 9.8-10.5 Violated in 3 structures by 0.04 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HZ PHE 92 far 0 100 0 - 4.1-4.7 QG2 VAL 88 + HZ PHE 92 far 0 90 0 - 7.4-9.1 QG1 VAL 119 + HZ PHE 392 far 0 100 0 - 8.4-9.1 QG2 VAL 88 + HZ PHE 392 far 0 90 0 - 8.5-9.5 Violated in 20 structures by 0.81 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 4.29 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.85: QB ALA 116 + HZ PHE 92 OK 85 90 100 94 4.0-4.2 162/2.2=71, ~3893=39, 2132/2169=35, ~964=31...(6) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 6.3-7.3 QB ALA 116 - HZ PHE 392 far 0 90 0 - 8.2-8.6 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.4-10.2 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 8.4-9.7 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 + HZ PHE 92 far 2 92 3 - 4.1-6.9 QB ALA 115 + HZ PHE 92 far 0 100 0 - 5.0-5.5 HG LEU 62 + HZ PHE 392 far 0 92 0 - 5.0-8.1 QB ALA 115 + HZ PHE 392 far 0 100 0 - 9.5-10.3 Violated in 19 structures by 0.57 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 + QE PHE 392 far 2 92 3 - 2.9-5.7 HG LEU 62 + QE PHE 92 far 2 92 3 - 3.0-5.4 QB ALA 115 + QE PHE 92 far 0 100 0 - 3.8-4.2 QB ALA 115 + QE PHE 392 far 0 100 0 - 8.6-9.1 Violated in 19 structures by 0.27 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 + HZ PHE 92 far 0 97 0 - 4.9-5.6 HG LEU 65 + HZ PHE 392 far 0 90 0 - 8.2-9.9 QG2 VAL 119 + HZ PHE 392 far 0 97 0 - 8.2-9.1 HG LEU 65 + HZ PHE 92 far 0 90 0 - 9.3-11.0 Violated in 20 structures by 1.41 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.96 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + HZ PHE 92 OK 90 100 90 100 4.1-5.2 165/2.2=95, 2.1/183=91, 148/3.8=66, ~167=64 QD1 LEU 96 - HZ PHE 392 far 0 100 0 - 8.4-9.1 Violated in 2 structures by 0.02 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 96 + HZ PHE 92 OK 91 93 100 98 2.5-4.0 167/2.2=66, 2.1/182=54, ~165=50, ~3354=44...(6) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 6.4-7.1 Violated in 1 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 70 + HH2 TRP 72 far 4 73 5 - 3.6-8.8 HD2 ARG 70 + HH2 TRP 372 far 0 73 0 - 4.8-7.0 HD2 ARG 44 + HH2 TRP 72 far 0 81 0 - 5.8-6.6 HD3 PRO 75 + HH2 TRP 72 far 0 68 0 - 7.0-8.9 HD3 PRO 75 + HH2 TRP 372 far 0 68 0 - 7.3-8.7 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 8.0-10.5 Violated in 19 structures by 0.77 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.43 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.79: HD2 ARG 44 + HZ2 TRP 72 OK 79 83 100 95 3.3-4.3 3.0/199=60, ~253=42, ~1836=36, ~263=28...(8) HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 5.8-10.8 HD2 ARG 70 - HZ2 TRP 372 far 0 71 0 - 6.1-8.8 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 8.5-11.4 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 8.6-10.8 HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.54 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.90: HB2 CYS 69 + HZ2 TRP 72 OK 90 99 93 99 3.0-5.0 1.8/188=92, 200/2.5=76, 3.0/2538=35, 2550=19...(6) HD3 ARG 44 - HZ2 TRP 72 poor 20 100 20 - 4.0-5.7 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 5.0-9.1 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 8.9-11.2 HB2 CYS 69 - HZ2 TRP 372 far 0 99 0 - 9.8-13.6 Violated in 1 structures by 0.02 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.58: HB3 CYS 69 + HZ2 TRP 72 OK 58 68 98 88 2.0-3.9 1.8/186=58, ~200=40, 3.0/2538=26, 2549/2.5=12...(7) QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 5.4-6.7 HB3 CYS 69 - HZ2 TRP 372 far 0 68 0 - 9.9-13.1 Violated in 2 structures by 0.01 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 6.6-8.3 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 8.0-9.1 HB2 GLN 64 + HZ2 TRP 72 far 0 99 0 - 9.5-12.7 Violated in 20 structures by 2.51 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.67 A increased from 3.93 A): 2 out of 10 assignments used, quality = 0.93: HB2 LEU 86 + HZ2 TRP 72 OK 83 87 95 100 1.9-4.7 1.8/191=94, 3.1/194=73, 3.1/193=72, 2.9/138=59...(19) HG LEU 86 + HZ2 TRP 72 OK 59 76 78 100 1.7-4.9 2.1/194=86, 2.1/193=85, 3.0/191=78, 3.7/138=52...(16) HG LEU 87 - HZ2 TRP 72 far 10 68 15 - 4.0-6.3 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 5.8-8.0 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.2-8.3 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 7.5-8.7 HG LEU 87 - HZ2 TRP 372 far 0 68 0 - 8.4-9.8 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 8.5-10.6 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 9.2-10.8 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.35: HB3 LEU 86 + HZ2 TRP 72 OK 35 100 35 99 1.9-5.2 3.1/194=54, 3.1/193=52, 2.9/138=40, 255/2.8=34...(17) HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 5.2-8.4 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 6.4-8.2 HB3 LEU 62 - HZ2 TRP 72 far 0 73 0 - 9.3-12.3 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 9.9-13.6 HB3 LEU 62 - HZ2 TRP 372 far 0 73 0 - 10.0-12.5 Violated in 14 structures by 0.67 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 87 + HZ2 TRP 72 far 0 100 0 - 4.2-6.6 QD2 LEU 87 + HZ2 TRP 372 far 0 100 0 - 5.2-6.6 HG LEU 65 + HZ2 TRP 72 far 0 65 0 - 7.7-9.9 Violated in 20 structures by 0.58 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 1.7-3.2 2.1/194=74, 3.1/191=64, 259/2.8=57, 3078=43...(17) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 4.0-5.2 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 6.6-7.8 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 7.8-11.4 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 8.3-10.5 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 8.9-12.2 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 = 0.65: QD1 LEU 86 + HZ2 TRP 72 OK 65 71 93 100 2.6-4.2 2.1/193=70, 3.1/191=62, 260/2.8=53, 3081=40...(19) ?HB3 LEU 73 - HZ2 TRP 72 far 2 92 3 - 4.0-5.2 Violated in 3 structures by 0.01 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 5.02 A increased from 4.73 A): 1 out of 6 assignments used, quality = 0.36: ?HB3 LEU 73 + HZ2 TRP 72 OK 36 41 90 99 4.0-5.2 206/2.5=97, 217/4.3=24, 210/5.0=22, 3115/3095=11 HB3 ARG 44 - HZ2 TRP 72 far 0 100 0 - 5.5-7.2 QD1 LEU 73 - HZ2 TRP 72 far 0 96 0 - 5.9-7.0 QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 7.5-8.6 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 7.6-9.1 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 8.8-12.2 Violated in 4 structures by 0.03 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HZ2 TRP 72 far 0 99 0 - 4.2-5.9 QD2 LEU 73 + HZ2 TRP 372 far 0 99 0 - 6.6-7.6 Violated in 20 structures by 1.06 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.95: HG3 ARG 44 + HZ2 TRP 72 OK 95 97 100 97 3.4-4.5 3.0/185=67, 263/2.8=51, ~253=34, ~256=32...(8) Violated in 0 structures by 0.00 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.90: HB2 CYS 69 + HH2 TRP 72 OK 90 99 95 96 2.1-4.3 186/2.5=62, ~188=51, ~213=31, 2551/195=25...(9) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 5.2-8.4 HD3 ARG 44 - HH2 TRP 72 far 0 100 0 - 6.3-8.0 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 7.5-11.3 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.4-11.6 Violated in 1 structures by 0.01 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 6.4-9.5 QB GLU 90 + HH2 TRP 72 far 0 100 0 - 6.9-8.3 Violated in 20 structures by 2.83 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.5-7.9 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 7.1-8.6 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 9.2-11.5 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 9.7-10.8 HB2 GLN 64 + HH2 TRP 72 far 0 92 0 - 10.0-12.3 Violated in 20 structures by 1.92 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 10 assignments used, quality = 0.76: HG LEU 87 + HH2 TRP 72 OK 60 68 98 90 1.7-4.2 3.7/120=55, 2.1/205=49, 3132/207=15, ~3089=15...(9) HG LEU 86 + HH2 TRP 72 OK 39 76 53 98 2.8-5.5 ~194=43, ~193=42, ~191=35, ~3081=32...(15) HB2 LEU 86 - HH2 TRP 72 poor 17 87 20 - 3.4-6.2 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 5.7-7.7 QE MET 83 - HH2 TRP 72 far 0 98 0 - 6.1-7.6 HG LEU 87 - HH2 TRP 372 far 0 68 0 - 6.2-7.5 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 7.4-9.4 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 7.4-9.6 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 8.8-11.0 QE MET 83 - HH2 TRP 372 far 0 98 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.62 A increased from 3.22 A): 1 out of 6 assignments used, quality = 0.69: ?HB3 LEU 73 + HH2 TRP 72 OK 69 100 98 71 3.2-3.7 215/2.4=34, 1894/207=30, 1933/205=24, 349/120=12 QD2 LEU 87 - HH2 TRP 72 far 17 100 18 - 2.1-4.6 QD2 LEU 87 - HH2 TRP 372 far 5 100 5 - 3.5-4.7 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.2-9.1 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 8.3-11.1 Violated in 3 structures by 0.02 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.99: QD1 LEU 87 + HH2 TRP 72 OK 97 100 100 97 1.6-3.4 4.0/120=46, 3095=41, 2.1/203=39, 3094/4.3=35...(14) ?HB3 LEU 73 + HH2 TRP 72 OK 56 95 100 59 3.2-3.7 1932/207=26, 216/2.4=24, 209/4.3=21, 2560/2549=5 QD1 LEU 87 - HH2 TRP 372 far 0 100 0 - 4.5-7.1 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 4.7-7.1 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.5-7.4 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 6.4-8.8 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.6-7.9 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.3-9.1 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 7 assignments used, quality = 0.39: ?HB3 LEU 73 + HH2 TRP 72 OK 39 41 100 94 3.2-3.7 195/2.5=83, 3115/205=26, 217/2.4=25, 210/4.3=21...(6) QD1 LEU 73 - HH2 TRP 72 far 7 96 8 - 4.4-5.6 QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 5.8-6.7 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 7.2-8.7 HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 7.8-9.6 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 8.2-10.9 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 = 0.90: QD2 LEU 73 + HH2 TRP 72 OK 90 99 93 98 2.3-4.3 3.1/204=66, 218/2.4=45, 211/4.3=43, 1787=29...(12) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 4.6-5.8 Violated in 2 structures by 0.02 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + HE3 TRP 72 OK 98 100 100 98 2.1-3.3 1894/211=50, 1919/210=50, 991/136=50, 753/6.3=41...(8) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 7.8-8.6 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 10 assignments used, quality = 0.97: ?HB3 LEU 73 + HE3 TRP 72 OK 90 96 100 94 2.1-3.3 1918/210=44, 2634/4.2=38, 216/2.5=37, 2556/123=26...(10) HG LEU 73 + HE3 TRP 72 OK 43 60 73 99 1.8-4.7 2.1/211=68, 3.0/208=61, 2.1/210=50, ~218=30...(14) QD1 LEU 87 + HE3 TRP 72 OK 37 76 55 89 3.6-4.7 1933/208=31, 3094=29, 216/2.5=22, 3133/211=19...(12) QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 4.5-6.3 QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.3-8.6 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 5.7-8.3 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 5.9-6.9 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.5-9.8 QD1 LEU 65 - HE3 TRP 372 far 0 98 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 1.9-3.7 2.1/211=71, 3.1/208=61, 1925=53, 217/2.5=46...(16) ?HB3 LEU 73 + HE3 TRP 72 OK 38 40 100 94 2.1-3.3 206/4.3=67, 195/5.0=54, 217/2.5=25, 3115/3094=24...(10) QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 5.1-5.9 HB3 ARG 44 - HE3 TRP 72 far 0 99 0 - 9.4-10.5 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 = 0.91: QD2 LEU 73 + HE3 TRP 72 OK 91 99 93 100 3.2-4.4 3.1/208=63, 2.1/210=53, 207/4.3=49, 218/2.5=48...(16) QD2 LEU 73 - HE3 TRP 372 far 2 99 3 - 4.2-5.5 Violated in 2 structures by 0.03 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 - 5.4-6.0 Violated in 20 structures by 1.83 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.79 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.83: HA CYS 69 + HZ3 TRP 72 OK 83 90 95 97 3.3-4.9 123/2.5=77, ~200=45, 2638/6.4=30, 2538/4.3=27...(9) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 9.4-11.4 Violated in 2 structures by 0.01 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 6.1-6.4 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 7.5-8.3 Violated in 20 structures by 1.94 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 3 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HZ3 TRP 72 OK 98 100 100 98 1.5-3.0 204/2.4=92, 1919/217=38, 1894/218=29, 1933/216=13...(6) QD2 LEU 87 + HZ3 TRP 372 OK 93 100 100 93 3.0-3.9 4228/2.5=59, 3089=53, 4227/4.3=42, 4223/1925=18...(6) QD2 LEU 87 + HZ3 TRP 72 OK 41 100 48 86 1.9-4.5 ~3094=33, ~205=25, 3089=25, ~203=23...(8) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 7.5-10.2 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 3 out of 11 assignments used, quality = 0.98: ?HB3 LEU 73 + HZ3 TRP 72 OK 87 96 100 90 1.5-3.0 209/2.5=46, 1918/217=42, 2634/6.4=24, 205/2.4=23...(8) QD1 LEU 87 + HZ3 TRP 72 OK 66 76 100 87 1.5-3.1 3094/2.5=40, 3095/2.4=26, ~203=24, 2.1/3089=19...(10) HG LEU 73 + HZ3 TRP 72 OK 57 60 95 100 1.7-4.1 2.1/218=48, 2.1/217=45, ~207=41, ~211=39...(19) QD1 LEU 87 - HZ3 TRP 372 far 0 76 0 - 4.3-5.8 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 4.4-7.3 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 4.6-6.5 HG LEU 73 - HZ3 TRP 372 far 0 60 0 - 5.0-7.2 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.8-8.2 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 7.3-9.7 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.3-3.6 2.1/218=56, 210/2.5=53, ~207=49, ~211=47...(20) ?HB3 LEU 73 + HZ3 TRP 72 OK 39 40 100 98 1.5-3.0 206/2.4=88, 195/4.3=64, 210/2.5=26, 3115/216=11...(8) QD1 LEU 73 - HZ3 TRP 372 far 10 100 10 - 4.4-5.3 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.8-10.3 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 9.1-11.6 HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 1.5-3.3 207/2.4=70, 211/2.5=66, 2.1/217=50, ~204=37...(19) QD2 LEU 73 + HZ3 TRP 372 OK 37 100 98 37 3.3-4.3 3134/3089=17, 1930/1925=12, 3134/3089=8, 1909/1934=6 Violated in 0 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.9-3.5 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 = 0.88: HB3 TRP 72 + HD1 TRP 72 OK 66 97 100 68 2.6-2.9 3.9=59, 2633/1651=17, 251/2.6=6 QB PRO 40 + HD1 TRP 72 OK 63 89 100 72 2.1-2.4 1567=31, 2.2/222=30, 5.1/52=17, 1629/1651=14...(6) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.2-5.7 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 + HD1 TRP 72 far 0 76 0 - 4.2-4.4 HG2 GLU 41 + HD1 TRP 72 far 0 68 0 - 7.1-8.2 HG3 GLU 76 + HD1 TRP 372 far 0 99 0 - 8.7-11.7 Violated in 20 structures by 0.88 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.87 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.88: HG3 PRO 40 + HD1 TRP 72 OK 88 99 100 89 4.5-4.8 2.2/1567=79, 6.4/52=32, ~251=21 QB PRO 75 - HD1 TRP 372 far 0 90 0 - 8.2-10.0 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 + HD1 TRP 72 far 14 95 15 - 3.1-4.1 QG ARG 48 + HD1 TRP 72 far 0 100 0 - 6.7-10.2 QG ARG 46 + HD1 TRP 72 far 0 71 0 - 7.6-11.3 HG LEU 45 + HD1 TRP 72 far 0 99 0 - 9.2-11.5 Violated in 17 structures by 0.43 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 86 + HD1 TRP 72 far 2 93 3 - 4.0-5.6 QG2 VAL 77 + HD1 TRP 72 far 0 87 0 - 7.7-10.8 QG1 VAL 77 + HD1 TRP 72 far 0 100 0 - 8.0-10.9 QG1 VAL 77 + HD1 TRP 372 far 0 100 0 - 9.9-11.6 Violated in 19 structures by 0.70 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 4.93 A increased from 3.94 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 86 + HD1 TRP 72 OK 94 97 98 99 2.8-5.0 260/2.6=78, ~259=54, 194/5.0=45, ~255=36...(8) Violated in 2 structures by 0.02 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 44 + HD1 TRP 72 far 0 97 0 - 5.1-6.7 QD1 LEU 73 + HD1 TRP 72 far 0 73 0 - 6.3-7.6 QD1 LEU 73 + HD1 TRP 372 far 0 73 0 - 9.2-10.1 Violated in 20 structures by 1.23 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HD1 TRP 72 far 0 99 0 - 6.8-8.0 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 8.5-9.7 Violated in 20 structures by 2.87 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.75 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 4.1-4.5 3.0/232=81, 241/2.2=81, ~40=76, 1.8/3423=68...(11) HD3 PRO 97 - QE TYR 352 far 0 96 0 - 5.2-5.7 QD ARG 124 - QE TYR 352 far 0 65 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 4.0-4.0 3.9=100 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 4.5-6.9 QB TYR 52 - QE TYR 352 far 0 100 0 - 5.4-6.1 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.92: HB2 PRO 58 + QE TYR 52 OK 89 95 95 99 2.4-2.6 2.3/46=64, 3.0/48=63, ~245=39, ~42=38...(12) HB2 PRO 58 + QE TYR 352 OK 28 95 65 45 3.3-4.1 2168=14, 1.8/2173=13, 2.3/2179=11, ~245=9 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 7.8-9.2 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.8-9.6 Violated in 2 structures by 0.01 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 + QE TYR 52 far 7 89 8 - 3.2-4.7 QG GLU 54 + QE TYR 52 far 0 93 0 - 3.9-4.4 HG2 PRO 58 + QE TYR 352 far 0 89 0 - 4.2-6.0 HB VAL 119 + QE TYR 352 far 0 99 0 - 4.6-6.4 HG2 PRO 97 + QE TYR 52 far 0 99 0 - 4.9-5.3 HG2 PRO 97 + QE TYR 352 far 0 99 0 - 6.3-6.7 HB VAL 119 + QE TYR 52 far 0 99 0 - 6.6-8.2 QG GLU 125 + QE TYR 352 far 0 68 0 - 7.4-13.9 QG GLU 54 + QE TYR 352 far 0 93 0 - 7.8-9.2 QG GLU 125 + QE TYR 52 far 0 68 0 - 8.3-16.1 Violated in 9 structures by 0.12 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.81 A increased from 3.38 A): 1 out of 12 assignments used, quality = 0.92: HB3 PRO 97 + QE TYR 52 OK 92 96 100 96 3.1-3.8 3.0/228=42, 3.0/3423=36, 2.3/3429=35, ~40=35...(10) HB3 PRO 58 - QE TYR 52 far 3 63 5 - 2.5-4.2 HB3 PRO 58 - QE TYR 352 far 3 63 5 - 3.4-5.1 QB GLU 54 - QE TYR 52 far 0 60 0 - 4.6-5.1 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.4-7.4 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 6.8-7.6 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 7.0-7.5 QB GLU 99 - QE TYR 352 far 0 100 0 - 7.8-8.7 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 8.5-8.9 QB GLU 54 - QE TYR 352 far 0 60 0 - 9.3-10.6 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 9.3-9.9 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 9.6-15.0 Violated in 1 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 0 96 0 - 5.2-5.7 QB ALA 61 + QE TYR 352 far 0 96 0 - 6.8-7.6 HG LEU 122 + QE TYR 352 far 0 60 0 - 8.2-11.0 HB2 ARG 124 + QE TYR 352 far 0 99 0 - 8.7-12.6 HB3 PRO 112 + QE TYR 352 far 0 100 0 - 9.8-10.2 HG LEU 118 + QE TYR 352 far 0 60 0 - 10.0-10.7 Violated in 20 structures by 2.29 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 95 + QE TYR 52 far 0 98 0 - 5.3-5.5 QB ALA 95 + QE TYR 352 far 0 98 0 - 5.7-6.1 HG12 ILE 100 + QE TYR 52 far 0 68 0 - 5.7-6.3 HG12 ILE 100 + QE TYR 352 far 0 68 0 - 6.3-6.7 Violated in 20 structures by 0.44 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + QE TYR 52 far 0 100 0 - 5.8-6.5 QB ALA 115 + QE TYR 352 far 0 73 0 - 7.9-8.2 QB ALA 115 + QE TYR 52 far 0 73 0 - 8.7-9.1 QB ALA 102 + QE TYR 52 far 0 89 0 - 9.2-9.8 Violated in 20 structures by 1.69 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 + QE TYR 52 far 0 100 0 - 4.6-5.6 QG2 THR 56 + QE TYR 352 far 0 100 0 - 8.2-9.9 Violated in 20 structures by 1.15 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 4.06 A increased from 3.42 A): 2 out of 15 assignments used, quality = 1.00: QD1 ILE 100 + QE TYR 352 OK 96 97 100 100 3.7-4.0 4114=95, 4115/2.2=66, 3472/4182=52, 2729/4040=32...(6) QD1 ILE 100 + QE TYR 52 OK 94 97 100 97 3.7-4.1 249/2.2=62, 3485=59, 2728/228=42, 3412/3423=36...(7) QG2 ILE 100 - QE TYR 352 far 0 98 0 - 5.5-5.8 QG2 ILE 100 - QE TYR 52 far 0 98 0 - 5.9-6.6 HB3 LEU 96 - QE TYR 52 far 0 60 0 - 6.3-7.0 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 7.1-8.2 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 7.2-9.0 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 7.2-10.7 QQG VAL 104 - QE TYR 352 far 0 85 0 - 7.3-7.7 QQG VAL 104 - QE TYR 52 far 0 85 0 - 7.6-8.1 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 8.0-10.2 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 8.3-12.1 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 9.4-9.9 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.6-10.8 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.93 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 352 OK 98 98 100 100 3.3-3.9 4189=96, 1753/4182=49, 2.1/3975=36, 4025/4040=34...(9) QG2 VAL 119 - QE TYR 52 far 0 98 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QE TYR 352 far 0 100 0 - 6.2-6.5 QD1 LEU 96 + QE TYR 52 far 0 100 0 - 6.5-6.8 Violated in 20 structures by 1.22 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 4.31 A increased from 3.63 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 352 OK 100 100 100 100 4.0-4.4 4182=95, 4183/2.2=84, 1753/4189=65, 3472/4114=64...(10) QD2 LEU 96 + QE TYR 52 OK 94 100 95 100 4.0-4.4 252/2.2=87, 1749/3.9=51, 3346=44, 3414/228=42...(9) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.39 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 3.9-4.2 1.8/40=98, 3421=72, 228/2.2=64, 3327/252=61...(13) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 6.9-7.2 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.3-2.3 2.1=100 QB TYR 52 - QD TYR 352 far 0 100 0 - 5.4-6.1 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 5.8-8.2 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 + QD TYR 352 far 0 76 0 - 3.7-5.0 HG2 PRO 58 + QD TYR 52 far 0 76 0 - 4.0-4.9 HG2 PRO 97 + QD TYR 52 far 0 100 0 - 5.2-5.6 QG GLU 54 + QD TYR 52 far 0 83 0 - 5.3-5.6 HB VAL 119 + QD TYR 352 far 0 93 0 - 5.7-7.5 HB VAL 119 + QD TYR 52 far 0 93 0 - 6.4-8.0 HG2 PRO 97 + QD TYR 352 far 0 100 0 - 8.2-8.6 QG GLU 125 + QD TYR 352 far 0 83 0 - 9.3-15.7 QG GLU 54 + QD TYR 352 far 0 83 0 - 9.4-10.6 QG GLU 125 + QD TYR 52 far 0 83 0 - 9.6-16.8 Violated in 20 structures by 0.37 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 61 + QD TYR 52 far 0 96 0 - 3.6-4.0 QB ALA 61 + QD TYR 352 far 0 96 0 - 6.2-7.2 HB3 PRO 112 + QD TYR 52 far 0 100 0 - 8.7-9.3 HB3 PRO 112 + QD TYR 352 far 0 100 0 - 8.7-9.1 HG LEU 122 + QD TYR 352 far 0 60 0 - 9.7-12.4 Violated in 20 structures by 0.90 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 10 assignments used, quality = 0.85: HB3 PRO 58 + QD TYR 52 OK 85 89 100 96 2.3-3.6 2.3/42=58, 3.0/2161=33, ~46=32, ~230=30...(11) HB3 PRO 58 - QD TYR 352 poor 19 89 60 36 3.0-3.9 ~2168=11, 2173/2.2=10, ~230=9, ~2179=8 HG3 PRO 97 - QD TYR 52 far 0 99 0 - 4.3-4.7 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.3-6.5 QB GLN 59 - QD TYR 352 far 0 87 0 - 7.0-7.5 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 7.2-7.7 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 7.3-8.0 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.4-8.8 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 9.3-10.0 QB GLN 105 - QD TYR 52 far 0 100 0 - 9.9-11.3 Violated in 2 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 95 + QD TYR 52 OK 98 100 100 98 3.4-3.6 1713/2.1=70, 3311/252=42, 4166/41=42, 1727/62=38...(12) QB ALA 95 - QD TYR 352 far 0 100 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 0 90 0 - 6.1-6.6 QB ALA 102 + QD TYR 52 far 0 100 0 - 9.0-9.4 Violated in 20 structures by 2.03 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 3.0-4.2 2.1/44=80, 2078/2088=50, 1769/2.2=49, 818/63=48...(14) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 7.5-9.3 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 8.1-10.2 QG2 THR 56 - QD TYR 352 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 4.36 A increased from 3.49 A): 1 out of 13 assignments used, quality = 0.86: QD1 ILE 100 + QD TYR 52 OK 86 87 100 100 4.1-4.3 3486=76, 3412/40=71, 3472/252=60, 2728/241=50...(6) QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.3-5.6 HB3 LEU 96 - QD TYR 52 far 0 78 0 - 5.3-5.8 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 6.6-7.1 QQG VAL 104 - QD TYR 52 far 0 68 0 - 6.9-7.2 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 7.1-7.4 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.7-9.9 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.9-8.4 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 8.2-10.0 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 8.3-9.1 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.3-9.5 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 8.5-10.2 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 + QD TYR 352 far 0 98 0 - 4.6-5.1 QG2 VAL 119 + QD TYR 52 far 0 98 0 - 5.0-6.1 HG LEU 65 + QD TYR 52 far 0 100 0 - 9.6-11.3 Violated in 20 structures by 0.75 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QD TYR 52 far 0 100 0 - 5.4-5.8 QD1 LEU 96 + QD TYR 352 far 0 100 0 - 6.7-7.1 Violated in 20 structures by 1.07 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.55 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QD TYR 52 OK 94 100 100 95 2.9-3.4 1749/2.1=50, 3413/40=41, 3311/246=36, 3472/3486=34...(7) QD2 LEU 96 - QD TYR 352 far 0 100 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 0 100 0 - 5.4-7.3 Violated in 20 structures by 1.26 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 98 + HE1 HIS 51 far 2 63 3 - 5.3-8.1 HA3 GLY 94 + HE1 HIS 51 far 0 85 0 - 6.7-7.4 HD2 PRO 97 + HE1 HIS 51 far 0 97 0 - 9.1-11.2 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 9.1-11.4 HA ARG 48 + HE1 HIS 51 far 0 65 0 - 9.4-10.9 Violated in 20 structures by 1.03 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 6.8-8.8 Violated in 20 structures by 2.59 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.77: HB3 HIS 51 + HE1 HIS 51 OK 77 81 100 96 4.7-5.0 5.3=89, 2043/2092=44, 784/7.4=31 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 4.83 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.88: QG GLU 53 + HE1 HIS 51 OK 88 90 100 98 2.8-4.6 2092=87, 2089/4.2=55, 2043/5.3=38, 2086/5.3=37 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLU 53 + HE1 HIS 51 far 0 78 0 - 5.2-7.2 HB3 PRO 98 + HE1 HIS 51 far 0 99 0 - 6.3-8.5 QB GLU 54 + HE1 HIS 51 far 0 78 0 - 7.7-10.0 HB3 GLU 60 + HE1 HIS 51 far 0 98 0 - 8.2-11.8 HG LEU 93 + HE1 HIS 51 far 0 100 0 - 9.4-13.3 Violated in 20 structures by 2.06 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 + HE1 HIS 51 far 5 99 5 - 4.2-6.6 QB ARG 48 + HE1 HIS 51 far 0 100 0 - 8.3-10.0 Violated in 20 structures by 1.71 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.62: HB2 PHE 50 + QE PHE 50 OK 62 63 100 99 4.4-4.4 4.4=99 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QE PHE 50 far 0 87 0 - 6.3-6.7 Violated in 20 structures by 2.41 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.5-4.5 4.4=100 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 4.34 A increased from 3.86 A): 1 out of 5 assignments used, quality = 0.89: HB2 GLN 64 + QE PHE 50 OK 89 99 93 97 2.8-4.5 275/2.2=76, 3.0/2071=49, ~276=45, 6.5/72=29...(6) HB2 LEU 89 - QE PHE 350 far 0 73 0 - 7.4-10.7 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 7.8-9.6 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.0-9.9 HB VAL 119 - QE PHE 350 far 0 83 0 - 9.4-12.2 Violated in 3 structures by 0.02 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLU 60 + QE PHE 50 far 0 73 0 - 3.9-5.5 HB3 GLN 64 + QE PHE 50 far 0 98 0 - 4.0-5.1 QB GLU 67 + QE PHE 50 far 0 63 0 - 5.9-8.3 QG GLU 53 + QE PHE 50 far 0 100 0 - 6.1-6.8 HB2 LEU 68 + QE PHE 50 far 0 95 0 - 6.4-9.7 QB GLU 85 + QE PHE 350 far 0 65 0 - 8.1-11.3 Violated in 19 structures by 0.16 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 61 + QE PHE 50 far 0 96 0 - 4.1-4.5 HB3 GLU 113 + QE PHE 350 far 0 95 0 - 4.4-5.8 HB3 PRO 112 + QE PHE 350 far 0 100 0 - 4.5-5.5 QB ARG 46 + QE PHE 50 far 0 85 0 - 7.1-8.6 QB ALA 61 + QE PHE 350 far 0 96 0 - 8.5-9.9 HB3 PRO 112 + QE PHE 50 far 0 100 0 - 9.1-10.7 HB3 PRO 109 + QE PHE 350 far 0 85 0 - 9.5-11.2 HB2 LEU 93 + QE PHE 50 far 0 71 0 - 9.8-11.7 HG LEU 118 + QE PHE 350 far 0 60 0 - 10.0-11.8 Violated in 20 structures by 0.61 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 66 + QE PHE 50 far 0 71 0 - 4.5-7.5 QB ALA 95 + QE PHE 50 far 0 100 0 - 5.2-6.0 QB ALA 95 + QE PHE 350 far 0 100 0 - 6.9-7.4 QG ARG 48 + QE PHE 50 far 0 100 0 - 9.0-9.6 QG ARG 66 + QE PHE 350 far 0 71 0 - 9.2-12.9 QB ALA 43 + QE PHE 50 far 0 99 0 - 9.9-11.4 Violated in 20 structures by 1.05 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 8.2-9.2 Violated in 20 structures by 4.68 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + QE PHE 50 far 0 100 0 - 4.2-5.8 Violated in 20 structures by 1.34 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.82 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 65 + QE PHE 50 OK 97 100 98 100 2.3-4.9 283/2.2=91, ~284=56, ~2396=56, ~2403=52...(7) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 6.1-8.0 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 7.5-9.6 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 8.5-9.6 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 8.8-10.9 HG LEU 65 - QE PHE 350 far 0 100 0 - 9.8-11.2 Violated in 2 structures by 0.05 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QE PHE 50 far 12 100 13 - 3.5-5.5 QD2 LEU 89 + QE PHE 350 far 0 85 0 - 5.2-6.7 QD1 LEU 65 + QE PHE 350 far 0 100 0 - 6.8-8.5 QD1 LEU 87 + QE PHE 50 far 0 89 0 - 8.7-12.3 QD1 LEU 87 + QE PHE 350 far 0 89 0 - 8.9-10.6 QD1 LEU 84 + QE PHE 350 far 0 89 0 - 9.1-12.2 Violated in 17 structures by 0.57 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 + QE PHE 50 far 17 100 18 - 2.7-5.6 QD2 LEU 65 + QE PHE 350 far 0 100 0 - 7.0-9.2 Violated in 14 structures by 0.73 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.4 2.5=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.5-8.3 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.7-2.8 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 6.5-8.8 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 5 assignments used, quality = 0.93: HB2 GLN 64 + QD PHE 50 OK 93 100 98 96 2.8-3.9 264/2.2=64, 1.8/276=56, ~2071=29, 3.8/80=25...(9) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.8-9.1 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 8.8-12.2 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.9-10.7 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 9.9-11.8 Violated in 1 structures by 0.02 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.88 A increased from 3.90 A): 1 out of 10 assignments used, quality = 0.97: HB3 GLN 64 + QD PHE 50 OK 97 100 98 100 4.0-5.0 1.8/275=94, ~264=63, ~2071=42, 3.8/80=35...(10) HB2 GLU 60 - QD PHE 50 far 2 97 3 - 5.0-7.1 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 5.5-8.5 QG GLU 53 - QD PHE 50 far 0 90 0 - 6.0-6.4 QB GLN 59 - QD PHE 50 far 0 65 0 - 6.2-7.2 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.2-8.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.2-11.9 QB GLU 85 - QD PHE 350 far 0 93 0 - 9.4-12.2 QB GLU 114 - QD PHE 350 far 0 76 0 - 9.6-11.0 QB GLN 59 - QD PHE 350 far 0 65 0 - 9.9-10.7 Violated in 4 structures by 0.02 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 4.12 A increased from 3.66 A): 1 out of 7 assignments used, quality = 0.91: QB ALA 61 + QD PHE 50 OK 91 96 100 95 3.7-4.1 ~2258=46, ~71=45, ~3663=44, 2.9/869=21...(12) HB3 PRO 112 - QD PHE 350 far 0 100 0 - 5.8-6.9 QB ARG 46 - QD PHE 50 far 0 85 0 - 6.0-7.3 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 6.3-7.9 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.8-9.7 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.1-9.3 QB ALA 61 - QD PHE 350 far 0 96 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 95 + QD PHE 50 far 0 97 0 - 4.8-5.2 QG ARG 48 + QD PHE 50 far 0 100 0 - 7.1-7.7 QG ARG 46 + QD PHE 50 far 0 71 0 - 7.1-8.7 QB ALA 95 + QD PHE 350 far 0 97 0 - 7.4-7.8 QB ALA 43 + QD PHE 50 far 0 95 0 - 9.0-10.2 HG LEU 45 + QD PHE 50 far 0 99 0 - 9.8-13.2 Violated in 20 structures by 1.86 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + QD PHE 50 far 0 100 0 - 3.8-5.0 Violated in 20 structures by 1.50 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 65 + QD PHE 50 far 10 100 10 - 1.8-4.8 QD2 LEU 65 + QD PHE 350 far 0 100 0 - 7.0-8.8 HG2 ARG 44 + QD PHE 50 far 0 100 0 - 9.0-12.2 Violated in 17 structures by 0.69 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.93 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.91: HG LEU 65 + QD PHE 50 OK 91 100 95 96 2.7-4.0 2.1/284=58, 2.1/2403=50, 270/2.2=49, ~2014=27...(10) QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.7-7.2 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 7.2-9.1 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 8.6-10.0 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 9.4-10.4 HG LEU 65 - QD PHE 350 far 0 100 0 - 9.5-10.7 Violated in 3 structures by 0.01 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 4.46 A increased from 3.56 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + QD PHE 50 OK 95 100 95 100 2.2-4.6 2396=99, 2.1/283=84, 2.1/2403=66, 2010/2.5=45...(12) QD2 LEU 89 - QD PHE 350 far 0 85 0 - 6.3-8.3 QD1 LEU 65 - QD PHE 350 far 0 100 0 - 6.8-7.9 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.9-11.2 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.6-10.2 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 9.0-10.5 QD1 LEU 84 - QD PHE 350 far 0 89 0 - 9.1-12.1 Violated in 4 structures by 0.02 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.50 A increased from 4.80 A): 1 out of 5 assignments used, quality = 0.85: HA CYS 69 + HZ PHE 47 OK 85 98 88 99 4.2-5.8 ~311=66, ~312=65, ~91=60, 2538/2.2=45...(9) HD2 ARG 66 - HZ PHE 347 far 0 87 0 - 6.5-10.0 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 6.6-10.2 HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 7.4-7.8 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.6-10.5 Violated in 3 structures by 0.02 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 8.4-9.0 Violated in 20 structures by 4.57 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.89: QB GLN 91 + HZ PHE 47 OK 89 93 100 96 1.6-2.0 314/2.2=54, 2.5/87=46, 2.5/295=44, 3.3/85=39...(8) HB3 LEU 87 - HZ PHE 47 far 0 98 0 - 4.9-5.7 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 + HZ PHE 47 far 0 85 0 - 4.4-6.3 HB2 LEU 87 + HZ PHE 47 far 0 92 0 - 5.2-6.3 HB VAL 88 + HZ PHE 347 far 0 85 0 - 8.5-9.7 HB2 LEU 87 + HZ PHE 347 far 0 92 0 - 9.0-10.6 Violated in 20 structures by 0.94 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 5.21 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.82: QD2 LEU 65 + HZ PHE 47 OK 82 100 83 100 3.0-5.6 2404/3.8=81, ~318=73, ~2397=70, 319/2.2=64...(12) HG2 ARG 44 - HZ PHE 47 poor 18 100 23 82 4.4-6.8 303/3.8=53, 319/2.2=33, ~1838=24, ~1833=23 QD2 LEU 65 - HZ PHE 347 far 0 100 0 - 6.5-8.4 Violated in 6 structures by 0.11 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 5.04 A increased from 4.03 A): 2 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + HZ PHE 47 OK 98 98 100 100 3.9-5.0 318/2.2=95, 2.1/291=60, 3218/288=59, 2398/3.8=55...(12) QD1 LEU 87 + HZ PHE 47 OK 31 76 45 91 4.1-6.0 5.0/321=47, 6.3/88=44, 3.1/3103=38, 6.6/294=35...(7) QD1 LEU 65 - HZ PHE 347 far 0 98 0 - 6.6-8.6 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.9-8.0 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 7.2-9.3 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.2-10.6 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 8.3-10.6 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HZ PHE 47 far 0 76 0 - 4.7-5.6 QG1 VAL 88 + HZ PHE 347 far 0 76 0 - 7.2-8.5 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 7.8-8.9 Violated in 20 structures by 1.21 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 4.66 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.85: QG2 VAL 88 + HZ PHE 47 OK 85 92 93 100 3.8-4.5 3.2/88=80, 3164/2.2=76, 4.0/321=49, ~3154=44...(10) QG2 VAL 88 - HZ PHE 347 far 0 92 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.50 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.62: HG3 GLN 91 + HZ PHE 47 OK 62 63 100 99 2.7-4.3 2.5/288=86, 3.9/87=54, ~314=51, 1155/85=43...(6) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 5.6-7.1 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.9-9.3 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 86 + HZ PHE 47 far 2 100 3 - 3.8-7.2 QB ARG 48 + HZ PHE 47 far 0 85 0 - 4.1-6.4 HG LEU 87 + HZ PHE 47 far 0 99 0 - 5.4-7.5 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 6.8-7.5 HG LEU 87 + HZ PHE 347 far 0 99 0 - 8.8-10.3 QE MET 83 + HZ PHE 47 far 0 63 0 - 9.4-10.6 HG LEU 84 + HZ PHE 347 far 0 89 0 - 9.4-14.1 Violated in 19 structures by 0.75 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.7 2.4=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 4.7-6.3 QD ARG 46 - QD PHE 47 far 0 68 0 - 5.4-6.9 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 4 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.4 2.4=100 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 6.2-9.3 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 8.5-9.0 HD3 ARG 66 - QD PHE 347 far 0 97 0 - 9.1-11.8 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 0 assignments used, quality = 0.00: 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 - 9.2-10.3 Violated in 20 structures by 5.43 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.89: HB2 LEU 68 + QD PHE 47 OK 89 99 90 99 1.9-3.9 3.1/306=51, 1.8/2523=49, 2519=47, 4.1/96=39...(14) HB3 GLN 64 - QD PHE 47 far 0 63 0 - 4.4-6.9 QG GLU 90 - QD PHE 47 far 0 60 0 - 5.7-8.1 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.8-8.3 HG3 MET 83 - QD PHE 47 far 0 85 0 - 8.5-11.9 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.0-10.7 Violated in 3 structures by 0.04 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 2.6-4.0 315/2.2=77, 3.1/2404=68, 3.0/102=64, 3.1/2398=43...(12) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 4.5-8.8 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.2-9.4 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.0-9.7 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.76 A increased from 3.54 A): 2 out of 4 assignments used, quality = 0.74: HG2 ARG 44 + QD PHE 47 OK 62 100 100 62 2.3-3.7 3.0/1837=30, 319/2.2=22, ~1838=12, ~1833=11...(6) QD2 LEU 65 + QD PHE 47 OK 32 100 33 100 2.8-5.2 2404=98, 3.1/302=47, 319/2.2=44, 4.0/102=41...(13) QD2 LEU 65 - QD PHE 347 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 47 far 0 100 0 - 4.6-5.3 QD1 LEU 87 + QD PHE 47 far 0 89 0 - 5.3-7.5 QD2 LEU 45 + QD PHE 47 far 0 65 0 - 6.3-7.3 QD1 LEU 84 + QD PHE 347 far 0 89 0 - 6.7-9.1 QD1 LEU 87 + QD PHE 347 far 0 89 0 - 7.6-9.2 QD1 LEU 65 + QD PHE 347 far 0 100 0 - 7.8-9.2 QD2 LEU 89 + QD PHE 347 far 0 85 0 - 8.4-11.0 QD2 LEU 89 + QD PHE 47 far 0 85 0 - 8.9-9.9 QD1 LEU 84 + QD PHE 47 far 0 89 0 - 9.4-11.2 Violated in 20 structures by 0.61 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 + QD PHE 47 far 10 100 10 - 3.5-5.2 HG LEU 65 + QD PHE 47 far 0 98 0 - 5.0-5.9 Violated in 17 structures by 0.46 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.99 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.74: QD1 LEU 68 + QD PHE 47 OK 74 78 95 100 2.3-4.1 3.1/301=62, 2511=51, 2484/2.4=49, 3.1/2523=46...(17) Violated in 1 structures by 0.01 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 66 + QD PHE 47 far 0 93 0 - 6.0-7.4 QB ALA 63 + QD PHE 47 far 0 63 0 - 7.2-8.1 QG ARG 66 + QD PHE 347 far 0 93 0 - 8.1-10.1 QG ARG 74 + QD PHE 47 far 0 98 0 - 9.7-11.6 Violated in 20 structures by 2.29 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.4=100 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 5.1-9.3 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 6.7-7.3 HD3 ARG 66 - QE PHE 347 far 0 89 0 - 7.0-9.7 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.9-8.6 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 47 far 0 63 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.85: HB3 CYS 69 + QE PHE 47 OK 85 93 93 98 2.3-4.1 1.8/312=72, 2542/2.2=41, 986/91=41, ~2547=35...(12) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 8.7-9.2 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 8.8-9.6 HB3 CYS 69 - QE PHE 347 far 0 93 0 - 9.2-12.3 Violated in 1 structures by 0.01 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.97: HB2 CYS 69 + QE PHE 47 OK 97 100 98 100 1.8-2.8 1.8/311=78, 2547/2.2=50, 984/91=44, ~2542=36...(13) HD3 ARG 44 - QE PHE 47 far 15 98 15 - 2.9-5.9 HB3 PHE 50 - QE PHE 47 far 0 92 0 - 4.8-6.5 HG2 MET 83 - QE PHE 47 far 0 100 0 - 7.8-10.9 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.8-7.8 QB ALA 61 + QE PHE 47 far 0 87 0 - 7.5-8.2 QB ARG 46 + QE PHE 47 far 0 95 0 - 7.5-8.1 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 8.1-8.8 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 9.6-10.8 Violated in 20 structures by 2.29 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: QB GLN 91 + QE PHE 47 OK 99 100 100 99 2.0-2.6 288/2.2=65, 3218/318=35, ~87=32, ~295=32...(12) HB3 LEU 87 - QE PHE 47 far 0 100 0 - 4.9-6.1 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 6.7-7.9 HB3 MET 83 - QE PHE 47 far 0 78 0 - 7.6-9.8 QB GLN 91 - QE PHE 347 far 0 100 0 - 9.6-10.7 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 1.6-2.5 302/2.2=63, 3.1/318=59, 2381=54, 1.8/2383=46...(16) HB3 LEU 86 - QE PHE 47 far 10 100 10 - 2.8-7.0 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 5.9-7.5 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.0-8.1 HB3 LEU 62 - QE PHE 347 far 0 71 0 - 7.4-8.6 HB3 LEU 65 - QE PHE 347 far 0 97 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 4.37 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 3.6-4.4 3164=96, 3.2/3154=65, ~88=42, ~3153=41...(16) QG2 VAL 88 - QE PHE 347 far 0 97 0 - 4.9-5.8 Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 65 + QE PHE 47 far 0 78 0 - 4.0-4.8 QD2 LEU 68 + QE PHE 47 far 0 95 0 - 5.3-6.8 QD1 LEU 93 + QE PHE 47 far 0 81 0 - 7.0-7.9 HG LEU 65 + QE PHE 347 far 0 78 0 - 8.2-10.0 Violated in 20 structures by 0.52 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 1 out of 11 assignments used, quality = 0.98: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.1-3.8 2397=85, 3.1/315=54, 2.1/319=46, ~2404=44...(16) QD1 LEU 87 - QE PHE 47 far 0 76 0 - 4.0-6.1 QD1 LEU 65 - QE PHE 347 far 0 98 0 - 6.2-7.8 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 6.5-8.3 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.7-9.7 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 6.8-8.8 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.2-8.1 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 8.2-9.8 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 8.2-10.5 HG LEU 73 - QE PHE 347 far 0 60 0 - 9.5-11.3 Violated in 1 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.87 A increased from 3.64 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 65 + QE PHE 47 OK 82 100 83 100 1.8-4.2 2404/2.2=73, 2.1/318=71, 2405=57, 3.1/315=54...(16) HG2 ARG 44 + QE PHE 47 OK 42 100 53 80 2.2-4.7 303/2.2=46, 4.0/1843=24, ~1837=23, 3.0/1838=18...(6) QD2 LEU 65 - QE PHE 347 far 0 100 0 - 6.2-7.6 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 3 assignments used, quality = 0.99: H HIS 51 + HD2 HIS 51 OK 99 100 100 99 1.8-2.1 782/4.0=60, 796/69=60, 784/4.0=56, 142=50...(10) H THR 56 - HD2 HIS 51 far 0 100 0 - 6.0-6.8 H ALA 63 - HD2 HIS 51 far 0 99 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 5.09 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 4.0-4.9 3.0/88=91, 370=91, 4.0/294=63, ~3154=56...(10) H VAL 88 - HZ PHE 347 far 0 99 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.5-3.7 4.3=100 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 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 far 0 97 0 - 4.3-4.3 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 7.5-8.9 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 7.4-8.5 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 7.5-8.9 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 1 out of 5 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 QE PHE 47 - HE3 TRP 72 far 0 87 0 - 6.0-7.3 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.3-9.2 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 24 from fc12no.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 29 from fc12no.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 55 from fc12no.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 92 from fc12no.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 98 from fc12no.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 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.3-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.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 131 from fc12no.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 133 from fc12no.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 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.10 A): 3 out of 16 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-3.0 3.0=100 QB GLU 67 + HA GLU 67 OK 92 92 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 86 90 100 96 3.8-3.9 2212/3.0=64, 5.1=52, 837/6.4=26, 2213/3.6=20...(9) HB2 PRO 112 - HA GLU 360 far 6 63 10 - 4.1-4.8 QB GLN 71 - HA GLU 67 far 4 81 5 - 4.2-6.0 QB GLU 85 - HA GLU 367 far 0 92 0 - 4.5-7.3 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.3-7.6 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.7-7.6 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.9-7.7 QB GLU 114 - HA GLU 360 far 0 96 0 - 7.2-7.7 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.9-10.6 HG3 MET 83 - HA GLU 367 far 0 62 0 - 8.2-12.1 HB2 PRO 112 - HA GLU 367 far 0 53 0 - 9.0-10.8 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.7-12.8 QG GLU 90 - HA GLU 367 far 0 82 0 - 9.9-12.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 135 from fc12no.peaks (2.41, 4.22, 59.32 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.6 3.7=100 HG2 GLU 85 - HA GLU 367 far 0 79 0 - 5.8-9.3 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 7.4-8.4 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 8.4-9.6 HG2 GLU 81 - HA GLU 367 far 0 86 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 137 from fc12no.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 206 from fc12no.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 210 from fc12no.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 248 from fc12no.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 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 6 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 QG1 VAL 77 - HB VAL 377 lone 9 89 88 11 1.9-4.6 2770/7.6=3, 2754/8.3=3, 2763/4.0=3, 2753/8.3=2 QG2 VAL 77 - HB VAL 377 lone 4 100 28 14 3.2-6.8 4159/8.3=11, 2754/8.3=3 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.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 296 from fc12no.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 fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 5.2-7.1 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 7.7-10.7 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.9-8.6 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.0-12.1 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 10.0-11.8 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QG PRO 75 - HB2 ARG 374 far 9 50 18 - 3.5-6.1 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 4.3-6.3 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 4.9-7.0 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.0-5.7 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 5.2-7.1 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.4-6.2 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 8.0-9.9 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 8.6-11.1 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 8.7-9.6 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 8.9-11.4 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 9.0-14.7 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.8-2.7 4.0=100 QD1 LEU 87 + HA LEU 84 OK 90 100 90 100 1.5-4.7 3123=100, 2.1/3124=82, 2.1/3128=72, 3097/3.0=59...(19) ?HB3 LEU 73 - HA LEU 84 far 7 95 8 - 2.9-6.5 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 5.2-8.0 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.6-8.3 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 6.2-9.1 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.2-9.2 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 320 from fc12no.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 359 from fc12no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 383 from fc12no.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 401 from fc12no.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 408 from fc12no.peaks (1.99, 2.40, 32.61 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 5.9-6.9 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 6.9-9.0 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.0-21.7 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.5-10.0 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.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 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 3 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 + QB ALA 102 OK 50 60 100 83 2.8-3.5 2.3/1796=55, 3448=27, 484/2.9=25, 3438/5.3=16...(6) HA GLU 99 + QB ALA 102 OK 36 85 55 77 3.5-4.0 2033/2.9=37, 5.5/1796=25, 5.4/3448=23, 2032/5.3=18...(6) Violated in 0 structures by 0.00 A. Peak 441 from fc12no.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 455 from fc12no.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 476 from fc12no.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 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.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 548 from fc12no.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 555 from fc12no.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 559 from fc12no.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 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.80 A): 2 out of 9 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 98 98 100 99 1.9-3.0 2.3/2139=47, 2.3/2133=42, ~1758=40, ~1760=37...(14) HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.4-6.7 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.0-7.4 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 6.3-8.3 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.8-8.8 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 8.5-9.7 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 8.6-10.1 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.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 615 from fc12no.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 623 from fc12no.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 fc12no.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 638 from fc12no.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 fc12no.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 655 from fc12no.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 665 from fc12no.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 667 from fc12no.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 fc12no.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 701 from fc12no.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 fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 2.3-3.0 3.2=100 HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.2-5.2 HA ALA 117 - QG2 THR 356 far 0 96 0 - 5.3-6.4 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.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 fc12no.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 fc12no.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 756 from fc12no.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 759 from fc12no.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 772 from fc12no.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 fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.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 fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.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 815 from fc12no.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 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.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 872 from fc12no.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 899 from fc12no.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 926 from fc12no.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 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.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 990 from fc12no.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 fc12no.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 997 from fc12no.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 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.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 1077 from fc12no.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 1169 from fc12no.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 1196 from fc12no.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 1221 from fc12no.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 1233 from fc12no.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 1243 from fc12no.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 1246 from fc12no.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 1255 from fc12no.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 1257 from fc12no.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 fc12no.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 fc12no.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 1268 from fc12no.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 1317 from fc12no.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 fc12no.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 fc12no.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 fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 50 58 93 94 2.7-4.0 3.2/2591=51, 2.5/2596=42, 989/196=39, 276/2481=38...(9) HB2 GLU 113 - HA GLU 360 far 0 96 0 - 5.2-6.1 QG PRO 75 - HA GLU 367 far 0 75 0 - 6.2-9.0 HB2 GLU 81 - HA GLU 367 far 0 88 0 - 6.9-9.2 QB GLN 82 - HA GLU 367 far 0 91 0 - 8.2-10.9 HB2 GLU 113 - HA GLU 367 far 0 85 0 - 9.0-11.5 QB GLU 76 - HA GLU 367 far 0 82 0 - 9.2-12.5 QB ARG 70 - HA GLU 367 far 0 58 0 - 9.2-11.4 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.3-3.7 3.7=100 HG2 GLU 67 + HA GLU 67 OK 46 71 65 100 3.6-4.2 4.1=94, 1.8/191=74, 950/3.0=50, ~951=36...(10) HB2 LEU 87 - HA GLU 367 far 1 55 3 - 4.0-6.4 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.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 1376 from fc12no.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 fc12no.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 1387 from fc12no.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 fc12no.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 1417 from fc12no.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 1422 from fc12no.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 1427 from fc12no.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 fc12no.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 1441 from fc12no.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 fc12no.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 1634 from fc12no.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 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 0 100 0 - 5.7-6.5 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 7.8-8.5 Violated in 20 structures by 1.42 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 96 + QB ALA 115 OK 79 81 100 98 2.3-2.8 3320=79, 3591/1681=52, 165/1688=52, 3318/3253=17...(8) Violated in 0 structures by 0.00 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 0 65 0 - 5.1-5.9 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 7.3-9.3 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 8.0-8.7 Violated in 20 structures by 1.30 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 1 out of 9 assignments used, quality = 0.62: QQG VAL 104 + QB ALA 115 OK 62 78 100 79 2.3-2.8 3591/3320=51, 3580/1688=30, 1.9/1684=19, 3597/3671=11...(8) QD2 LEU 118 - QB ALA 115 far 0 81 0 - 4.7-5.0 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.0-6.2 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.3-5.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.5-6.7 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.7-6.3 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.3-7.8 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.5-7.4 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 2.0-3.3 2.3/1683=100, 2.3/1684=100, 3887/2.1=97, 2.3/1686=90...(16) HG LEU 89 - QB ALA 115 far 0 89 0 - 6.0-8.6 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.5-7.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.7-10.4 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.7-8.4 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 3 out of 9 assignments used, quality = 1.00: HB3 PRO 112 + QB ALA 115 OK 100 100 100 100 3.9-4.9 2.3/3742=95, 3.7/1270=58, ~3804=46, 6.8/1689=33...(7) HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.9-2.5 1.8/1684=99, 2.3/1682=94, 1283/2.9=86, 3686=73...(15) HG LEU 118 + QB ALA 115 OK 73 73 100 100 3.7-4.1 3888/2.1=92, ~3942=72, ~3884=71, ~3937=63...(12) HB2 LEU 93 - QB ALA 115 poor 18 83 33 67 4.6-5.8 ~3293=32, 3.1/3253=26, 9.0/1688=16, 6.9/145=11 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.6-7.3 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.6-6.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.0-8.3 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.1-7.5 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 3 out of 7 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.8-3.6 1.8/1683=99, 2.3/1682=94, 3704/2.9=83, 3.0/1686=69...(16) HB VAL 104 + QB ALA 115 OK 54 60 90 100 3.4-5.0 1.9/1681=100, 3589/3320=39 HG LEU 93 + QB ALA 115 OK 29 100 48 62 3.5-5.7 ~3293=39, 2.1/3253=28, 7.7/145=8, 3.0/1683=4 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.8-6.1 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 6.0-8.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.8-9.0 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 4 out of 11 assignments used, quality = 1.00: QB GLN 59 + QB ALA 415 OK 98 99 100 99 2.3-2.6 3.9/1687=64, 837/839=56, 976/982=51, 4137/4.7=34...(9) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 2.1-3.2 1.8/1682=95, 2.3/1683=90, 2.3/1684=90, 2.3/1686=67...(15) HB2 LEU 118 + QB ALA 115 OK 94 100 95 99 3.9-4.6 ~3942=47, ~3884=47, ~3888=46, ~3937=42...(13) QB GLU 114 + QB ALA 115 OK 55 100 55 100 4.4-4.7 1282/2.9=80, 5.0=70, 3.4/1689=63, 3860/982=46...(14) HB2 PRO 112 - QB ALA 115 far 2 85 3 - 4.3-5.4 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.9-7.5 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 6.0-7.5 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.2-7.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.4-10.1 QB GLU 67 - QB ALA 415 far 0 100 0 - 9.3-11.4 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.9-6.8 H GLY 121 - QB ALA 115 far 0 97 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.2-2.4 3.6=100 H GLN 59 + QB ALA 415 OK 91 95 100 97 4.2-4.5 839=73, 840/4.7=46, 3.2/1685=37, 164/1687=30...(8) H GLN 101 - QB ALA 115 far 0 99 0 - 7.0-7.6 H LEU 89 - QB ALA 115 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.4-2.8 3.7=100 H ILE 100 - QB ALA 102 far 0 100 0 - 4.5-4.9 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.1-9.6 H TRP 72 - QB ALA 42 far 0 47 0 - 9.5-11.4 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.1-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.6-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.73: HB2 PRO 98 + QB ALA 102 OK 73 81 100 90 3.6-4.2 2.3/3448=73, ~3437=43, ~484=22, 8.8/1793=11 QG GLN 105 - QB ALA 102 far 0 78 0 - 5.2-6.0 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 94 95 100 99 1.6-2.6 3067/4312=47, 1777=39, 1909/2.1=37, 3133/4270=36...(25) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 63 + HA GLU 60 OK 92 97 100 95 2.2-2.9 900/389=72, 863/3.0=66, 911/2247=29, 5.9/2247=17 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.4-8.1 QG ARG 74 - HA GLU 67 far 0 55 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.10 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 3.0=100 H CYS 69 + HA GLU 67 OK 57 84 73 94 3.6-4.8 959/3.6=56, 199/3.0=38, 198/196=30, 6.8=22...(12) Violated in 0 structures by 0.00 A. Peak 3015 from fc12no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.26: H VAL 88 + QB LEU 84 OK 26 93 28 100 4.7-6.4 3020/2.5=74, 364/3011=72, 4.2/3001=72, 3045/5.3=50...(7) Violated in 14 structures by 0.35 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 2.4-3.6 88=91, 2.2/3154=59, 294/3.2=38, 370/3.0=37...(11) H LEU 86 - HA VAL 88 far 0 100 0 - 7.0-7.4 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.97: QE PHE 47 + HA VAL 88 OK 97 100 98 100 3.0-4.1 95=88, 2.2/3153=78, 3164/676=54, ~370=29...(15) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 4.6-6.0 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 4.9-6.5 H GLU 67 - HA VAL 388 far 0 87 0 - 7.3-8.7 H GLU 67 - HA VAL 88 far 0 87 0 - 7.8-9.4 QE PHE 47 - HA VAL 388 far 0 100 0 - 8.8-9.8 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 9.6-11.1 Violated in 4 structures by 0.02 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 118 + HG3 GLU 114 far 12 68 18 - 3.3-5.4 QD2 LEU 118 + HG3 GLU 114 far 0 98 0 - 4.4-5.9 QD1 ILE 100 + QG GLU 54 far 0 66 0 - 5.5-6.8 QG2 ILE 100 + QG GLU 54 far 0 98 0 - 6.1-7.9 QD1 ILE 100 + QG GLU 354 far 0 66 0 - 6.6-7.8 QD1 LEU 93 + HG3 GLU 114 far 0 60 0 - 6.7-8.4 QG2 ILE 100 + QG GLU 354 far 0 98 0 - 7.0-8.1 QG1 VAL 88 + HG3 GLU 114 far 0 100 0 - 7.6-8.9 HB3 LEU 96 + QG GLU 54 far 0 92 0 - 7.8-9.0 QD1 ILE 100 + HG3 GLU 114 far 0 68 0 - 9.9-11.4 Violated in 14 structures by 0.26 A. Peak 4110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 4111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 4118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.93: HB2 LEU 118 + HA ALA 115 OK 80 87 95 97 2.9-3.8 3.1/3884=61, 3.0/3888=55, 1303/586=42, 3.1/3937=39...(10) QB GLN 59 + HA ALA 416 OK 64 65 100 100 2.1-2.5 3.9/3892=44, 1292/3.6=43, 4137/2.1=35, ~2197=34...(18) QB GLU 114 - HA ALA 115 far 0 72 0 - 3.9-4.7 QB GLN 59 - HA ALA 415 far 0 62 0 - 4.2-4.6 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 4.6-6.1 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.9-5.6 QB GLU 114 - HA ALA 116 far 0 75 0 - 7.0-7.4 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 7.6-9.6 QG GLU 90 - HA ALA 115 far 0 98 0 - 8.6-10.1 QG GLU 53 - HA ALA 416 far 0 90 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 + HA ALA 416 far 0 99 0 - 5.6-7.7 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 7.8-8.6 HG3 GLU 60 + HA ALA 415 far 0 97 0 - 8.1-10.8 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 8.2-8.6 QG GLU 99 + HA ALA 116 far 0 97 0 - 9.0-10.1 Violated in 20 structures by 2.43 A. Peak 4120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 6 assignments used, quality = 1.00: H GLN 59 + HA ALA 416 OK 100 100 100 100 2.5-2.8 840/2.1=69, 3.9/4252=51, 3.9/4259=44, ~1620=38...(15) H ALA 116 + HA ALA 116 OK 86 86 100 100 2.7-2.7 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.6-3.6 3.6=100 H GLN 59 - HA ALA 415 far 0 98 0 - 6.5-6.8 H GLN 101 - HA ALA 116 far 0 98 0 - 8.2-8.8 H GLN 101 - HA ALA 115 far 0 95 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 4121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: H LEU 118 + HA ALA 115 OK 97 97 100 100 3.1-3.6 586=93, 3921/3942=58, 3912/3888=55, 1305/3937=48...(8) H LEU 118 + HA ALA 116 OK 91 99 93 100 3.9-4.4 574/3.6=75, 531/584=71, 4239/3883=55, 1694/4.9=52...(11) H GLU 114 - HA ALA 115 far 0 94 0 - 4.9-5.1 H GLU 114 - HA ALA 116 far 0 97 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 4122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 73 + QE MET 83 far 0 95 0 - 3.6-5.6 HG LEU 73 + QE MET 383 far 0 95 0 - 6.2-8.1 QD1 LEU 65 + QE MET 83 far 0 71 0 - 9.9-11.5 QD1 LEU 65 + QE MET 383 far 0 71 0 - 9.9-12.3 Violated in 20 structures by 1.27 A. Peak 4123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + QE MET 83 far 5 97 5 - 3.2-5.1 HG3 LYS 80 + QE MET 83 far 0 100 0 - 6.2-8.5 HG3 LYS 80 + QE MET 383 far 0 100 0 - 8.9-13.7 Violated in 19 structures by 0.64 A. Peak 4124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.71 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.93: HB2 MET 83 + QE MET 83 OK 93 98 95 99 1.9-3.9 2977=98, 3.0/4130=40, 1078/6.2=21, ~2971=20...(6) HB VAL 77 - QE MET 83 poor 17 83 20 - 2.5-6.1 HB VAL 77 - QE MET 383 far 0 83 0 - 6.3-8.6 HG3 GLU 81 - QE MET 83 far 0 98 0 - 7.3-9.0 HB2 MET 83 - QE MET 383 far 0 98 0 - 9.3-11.2 Violated in 4 structures by 0.02 A. Peak 4125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-3.4 3.3=100 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.8-10.6 HB2 CYS 69 - QE MET 83 far 0 90 0 - 8.4-10.3 HG2 MET 83 - QE MET 383 far 0 78 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 4126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 83 far 0 63 0 - 4.9-7.5 HD3 ARG 66 + QE MET 383 far 0 68 0 - 9.7-12.4 Violated in 20 structures by 2.72 A. Peak 4127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 far 0 100 0 - 3.3-5.3 HA LEU 84 + QE MET 83 far 0 71 0 - 4.9-7.2 HA ARG 66 + QE MET 383 far 0 96 0 - 9.2-10.7 HA LEU 84 + QE MET 383 far 0 71 0 - 9.6-11.3 HA ARG 66 + QE MET 83 far 0 96 0 - 9.9-11.2 HA LYS 80 + QE MET 383 far 0 100 0 - 10.0-11.1 Violated in 20 structures by 1.43 A. Peak 4128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.38 A increased from 4.12 A): 1 out of 5 assignments used, quality = 0.67: H LEU 73 + QE MET 83 OK 67 81 88 95 2.8-4.9 3.0/2648=57, 751/3.3=45, 4.0/1897=39, 290/996=34...(8) H LEU 73 - QE MET 383 far 0 81 0 - 6.7-8.4 H ARG 70 - QE MET 383 far 0 98 0 - 7.8-9.9 H ARG 70 - QE MET 83 far 0 98 0 - 7.8-9.0 H GLU 41 - QE MET 83 far 0 99 0 - 8.6-11.5 Violated in 3 structures by 0.07 A. Peak 4129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 4130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.71 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 100 3.9-4.7 3.0/2977=83, 2971/3.3=79, 5.2=72, ~1068=36...(6) Violated in 0 structures by 0.00 A. Peak 4131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.52: QE PHE 50 + HA GLU 60 OK 52 76 100 68 2.4-3.8 2258/5.4=34, 76/389=29, 84/5.4=20, 78/6.9=16 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 4132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: H GLU 53 + HA GLU 60 far 0 60 0 - 6.7-7.3 H ASP 120 + HA GLU 360 far 0 60 0 - 9.2-9.8 H ALA 55 + HA GLU 60 far 0 85 0 - 9.9-10.6 Violated in 20 structures by 2.66 A. Peak 4133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.99: HE22 GLN 59 + QB ALA 416 OK 99 99 100 100 2.3-2.9 856=97, 3892/2.1=70, 1.7/1658=65, 3.9/1620=52...(20) HZ PHE 92 - QB ALA 116 far 0 93 0 - 4.0-4.2 QD PHE 92 - QB ALA 116 far 0 96 0 - 5.1-5.3 H LEU 96 - QB ALA 416 far 0 60 0 - 7.5-8.0 HZ PHE 92 - QB ALA 416 far 0 93 0 - 8.2-8.6 QD PHE 92 - QB ALA 416 far 0 96 0 - 8.3-8.7 H LEU 96 - QB ALA 116 far 0 60 0 - 8.3-8.6 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 9.5-10.4 H PHE 50 - QB ALA 416 far 0 97 0 - 9.6-10.7 Violated in 1 structures by 0.00 A. Peak 4134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 4137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 2 out of 13 assignments used, quality = 0.99: QB GLN 59 + QB ALA 416 OK 97 98 100 99 1.7-1.9 1292/1294=34, 837/840=33, 2.5/2206=32, 3.9/1656=31...(22) HB2 GLU 60 + QB ALA 416 OK 71 99 98 74 1.9-3.2 3.0/4138=46, 3.0/1622=16, 3.0/1624=13, 5.7/2197=9...(8) HB2 PRO 112 - QB ALA 116 far 0 81 0 - 4.3-5.1 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.6-5.7 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.6-6.2 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.5-7.6 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 8.6-9.4 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 8.6-9.0 QB GLU 67 - QB ALA 416 far 0 100 0 - 8.9-11.3 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 9.1-9.8 QB GLN 105 - QB ALA 116 far 0 73 0 - 9.6-11.0 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.7-10.4 QB GLU 85 - QB ALA 116 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 4138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 416 poor 13 99 23 59 2.7-4.5 3.0/4137=23, 1.8/1622=23, 3.7/1624=12, 7.0/1620=11...(6) HG2 GLN 101 - QB ALA 116 far 0 93 0 - 8.6-8.8 QG GLU 99 - QB ALA 116 far 0 78 0 - 9.0-10.0 QG GLU 99 - QB ALA 416 far 0 78 0 - 9.8-12.0 Violated in 18 structures by 0.60 A. Peak 4139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 62 + QB ALA 416 far 0 76 0 - 6.5-7.7 HB3 LEU 62 + QB ALA 116 far 0 76 0 - 8.7-9.9 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 9.6-10.8 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 9.6-10.5 Violated in 20 structures by 3.25 A. Peak 4140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QB ALA 116 far 0 93 0 - 4.3-4.7 QD1 LEU 96 + QB ALA 416 far 0 93 0 - 9.4-9.7 Violated in 20 structures by 1.53 A. Peak 4141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 4142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.14 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 61 far 0 89 0 - 4.9-7.1 HB2 GLU 53 + QB ALA 61 far 0 97 0 - 5.9-6.8 HB3 GLN 101 + QB ALA 61 far 0 95 0 - 7.7-8.0 HB VAL 104 + QB ALA 61 far 0 100 0 - 9.2-10.7 HB3 PRO 98 + QB ALA 61 far 0 71 0 - 9.4-10.0 QB ARG 123 + QB ALA 361 far 0 97 0 - 9.5-10.8 HB2 LEU 65 + QB ALA 361 far 0 89 0 - 9.6-10.9 Violated in 20 structures by 1.14 A. Peak 4143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 8.1-9.2 Violated in 20 structures by 4.31 A. Peak 4144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 65 + QB ALA 61 far 0 99 0 - 5.0-6.7 QG2 VAL 119 + QB ALA 361 far 0 100 0 - 6.3-6.9 QG2 VAL 119 + QB ALA 61 far 0 100 0 - 7.2-8.0 HG LEU 65 + QB ALA 361 far 0 99 0 - 8.5-9.9 QD2 LEU 68 + QB ALA 61 far 0 90 0 - 8.7-10.1 QD2 LEU 87 + QB ALA 361 far 0 90 0 - 8.9-10.3 QD2 LEU 87 + QB ALA 61 far 0 90 0 - 9.6-10.6 Violated in 20 structures by 0.92 A. Peak 4147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 + QB ALA 61 far 0 99 0 - 9.6-10.0 Violated in 20 structures by 5.84 A. Peak 4148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.3-2.5 2.9=100 H ALA 61 - QB ALA 361 far 0 83 0 - 7.6-8.7 H GLU 114 - QB ALA 361 far 0 83 0 - 9.0-9.4 H LEU 118 - QB ALA 361 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.89 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.82: HB THR 56 + QB ALA 55 OK 82 83 100 100 3.6-4.8 3.0/2106=76, 4.1/1707=73, 5.9=56, 4.4/826=52...(9) HA ALA 61 - QB ALA 55 far 0 99 0 - 8.8-10.3 HA ARG 123 - QB ALA 355 far 0 90 0 - 8.9-11.2 HA LEU 122 - QB ALA 355 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 4151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.86 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.4-4.8 826=90, 2124/2.1=76, 3.6/2106=69, 4.6/1707=64...(11) HE21 GLN 101 - QB ALA 55 far 0 81 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4152 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 4153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 4154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 48 + HA ARG 66 far 0 42 0 - 8.2-12.2 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 9.1-11.2 QD ARG 48 + HA ARG 366 far 0 42 0 - 9.4-13.5 Violated in 20 structures by 3.66 A. Peak 4155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 113 far 0 100 0 - 7.7-8.3 Violated in 20 structures by 2.85 A. Peak 4156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 62 + HA ARG 366 far 0 55 0 - 5.2-8.1 QD2 LEU 62 + HA ARG 66 far 0 55 0 - 5.6-7.1 QD1 LEU 73 + HA ARG 66 far 0 51 0 - 6.0-7.3 QD1 LEU 73 + HA ARG 366 far 0 51 0 - 6.9-8.0 QD2 LEU 62 + HA GLU 113 far 0 99 0 - 7.1-8.3 QD2 LEU 62 + HA GLU 413 far 0 99 0 - 8.0-9.1 Violated in 20 structures by 1.00 A. Peak 4158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.38: H CYS 69 + HA ARG 66 OK 38 47 95 85 3.0-4.4 4.0/2546=43, 199/3.6=37, 4.0/2541=36, 959/6.5=29 H GLU 60 - HA GLU 413 poor 10 70 48 30 4.0-5.0 863/1696=14, 864/7.3=13, 859=6 H LEU 65 - HA ARG 66 far 0 33 0 - 5.1-5.5 H LEU 65 - HA GLU 413 far 0 70 0 - 6.6-7.5 H CYS 69 - HA ARG 366 far 0 47 0 - 8.9-10.6 H LEU 65 - HA ARG 366 far 0 33 0 - 9.7-11.5 Violated in 4 structures by 0.03 A. Peak 4159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 4.21 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.54: HG3 GLU 76 + QG2 VAL 377 OK 54 89 88 69 1.9-4.4 2753=34, 1.8/2754=22, ~2779=15, ~2754=14...(6) HG3 GLU 76 - QG2 VAL 77 far 0 89 0 - 4.8-7.3 HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 8.3-11.4 Violated in 2 structures by 0.02 A. Peak 4160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.8-3.8 4.0=100 H VAL 77 - QG2 VAL 377 far 2 100 3 - 3.9-7.0 Violated in 0 structures by 0.00 A. Peak 4161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.1 2.9=100 HE21 GLN 59 - QB ALA 395 far 2 87 3 - 4.0-4.6 HE21 GLN 101 - QB ALA 95 far 0 81 0 - 4.4-5.8 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.2-7.6 H ALA 95 - QB ALA 395 far 0 93 0 - 6.9-7.4 H GLY 57 - QB ALA 95 far 0 90 0 - 7.3-7.8 H GLY 57 - QB ALA 395 far 0 90 0 - 9.0-9.4 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 4166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.70 A increased from 3.96 A): 1 out of 8 assignments used, quality = 1.00: HA TYR 52 + QB ALA 95 OK 100 100 100 100 4.5-4.7 2.5/1713=88, 41/246=82, 2.9/1727=79, 5.3/1718=45...(6) HD2 PRO 58 - QB ALA 395 far 0 97 0 - 6.0-6.6 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 6.2-6.6 HA ALA 63 - QB ALA 395 far 0 100 0 - 6.7-7.2 HA ALA 63 - QB ALA 95 far 0 100 0 - 6.9-7.5 HA TYR 52 - QB ALA 395 far 0 100 0 - 7.2-7.7 HA GLN 64 - QB ALA 95 far 0 87 0 - 9.2-9.8 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.66 A increased from 4.39 A): 2 out of 13 assignments used, quality = 0.92: HA LEU 62 + QB ALA 95 OK 76 100 100 76 3.3-4.5 4.9/3310=30, 3.0/1726=24, 5.8/1725=14, 2368/4283=13...(9) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.5-4.5 3.4/1111=87, 4.9=86, 2.9/1177=71, ~431=45...(12) HA3 GLY 94 - QB ALA 95 far 0 100 0 - 5.0-5.0 HA LEU 62 - QB ALA 395 far 0 100 0 - 5.8-7.2 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 5.9-6.5 HA GLU 113 - QB ALA 95 far 0 93 0 - 8.0-8.5 HA GLU 113 - QB ALA 395 far 0 93 0 - 8.2-8.7 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 8.5-9.0 HA ARG 66 - QB ALA 95 far 0 90 0 - 9.1-10.2 HA2 GLY 94 - QB ALA 395 far 0 65 0 - 9.1-9.6 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.4-10.8 HA VAL 104 - QB ALA 95 far 0 94 0 - 9.7-10.7 HA3 GLY 94 - QB ALA 395 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 95 far 17 97 18 - 3.7-5.9 QD1 LEU 65 + QB ALA 395 far 0 97 0 - 5.5-6.4 QD2 LEU 89 + QB ALA 95 far 0 65 0 - 7.2-8.0 QD2 LEU 89 + QB ALA 395 far 0 65 0 - 8.2-9.5 QD1 LEU 87 + QB ALA 95 far 0 71 0 - 8.8-10.8 QD1 LEU 87 + QB ALA 395 far 0 71 0 - 9.6-11.4 Violated in 16 structures by 0.42 A. Peak 4169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 + QB ALA 95 far 17 99 18 - 3.7-6.5 QD2 LEU 65 + QB ALA 395 far 0 99 0 - 5.6-7.7 Violated in 16 structures by 0.86 A. Peak 4170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 7.9-9.1 Violated in 20 structures by 4.34 A. Peak 4171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 0 100 0 - 5.5-7.4 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 6.1-6.5 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 7.8-8.1 HB VAL 104 + QB ALA 95 far 0 90 0 - 8.0-9.0 HB2 LEU 65 + QB ALA 395 far 0 100 0 - 8.1-9.6 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 8.5-8.8 HG LEU 118 + QB ALA 95 far 0 92 0 - 9.1-9.8 QB ARG 123 + QB ALA 95 far 0 73 0 - 9.3-11.0 HG LEU 122 + QB ALA 95 far 0 92 0 - 9.9-12.4 Violated in 20 structures by 0.91 A. Peak 4172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 88 + QB ALA 95 far 0 100 0 - 5.2-7.5 HB VAL 88 + QB ALA 395 far 0 100 0 - 7.0-8.2 HG3 GLU 60 + QB ALA 95 far 0 68 0 - 7.5-8.9 QG GLU 99 + QB ALA 95 far 0 97 0 - 8.4-9.9 HG3 GLU 60 + QB ALA 395 far 0 68 0 - 9.4-10.1 HB2 LEU 87 + QB ALA 95 far 0 100 0 - 10.0-11.4 Violated in 20 structures by 1.27 A. Peak 4173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 0 99 0 - 7.7-8.6 HG2 GLN 64 + QB ALA 395 far 0 99 0 - 9.6-10.3 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 9.7-11.9 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 9.7-12.0 Violated in 20 structures by 3.84 A. Peak 4174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HB3 HIS 51 + QB ALA 95 far 0 99 0 - 5.3-5.8 QD ARG 48 + QB ALA 95 far 0 71 0 - 7.5-10.0 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 9.5-10.2 HB3 HIS 51 + QB ALA 395 far 0 99 0 - 9.8-10.3 Violated in 20 structures by 1.71 A. Peak 4177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.4-3.2 3.1=100 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 6.0-6.7 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.8-7.4 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 6.8-7.9 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.34 A): 3 out of 11 assignments used, quality = 0.99: HB3 PRO 58 + QD2 LEU 396 OK 93 94 100 99 2.6-3.4 4254/3347=64, 170/183=55, 2139/3949=50, 2140/1753=46...(11) QB GLN 59 + QD2 LEU 396 OK 71 78 100 91 4.0-4.4 3.9/3347=62, 3.9/3350=44, 159/167=20, 3.2/3352=18...(7) HG3 PRO 97 + QD2 LEU 96 OK 60 95 63 100 4.2-4.5 2.3/3327=78, 1.8/1748=75, 2.3/3413=73, 3410=58...(13) HB3 PRO 58 - QD2 LEU 96 far 0 94 0 - 4.9-6.2 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 6.6-7.2 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 6.8-7.9 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.9-8.3 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 7.1-7.9 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.5-9.0 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 8.6-9.2 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 4180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.4-1.9 3.7=100 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 7.4-7.9 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.6-9.1 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.8-3.3 3413=95, 1.8/3327=89, 2.3/1748=73, 40/252=72...(16) HD3 PRO 58 + QD2 LEU 396 OK 93 98 100 95 3.0-3.6 2156/1753=61, 866/3347=48, 843/3350=36, 3.0/1747=34...(7) HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.9-6.4 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.4-7.3 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 6.5-7.3 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 7.2-7.4 HD3 PRO 58 - QD2 LEU 96 far 0 98 0 - 7.6-8.1 HA GLU 54 - QD2 LEU 96 far 0 73 0 - 7.7-8.5 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 7.7-8.6 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.9-9.0 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 7.9-9.5 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 8.1-10.6 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 8.2-8.8 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 4184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 2 out of 12 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 373 OK 90 90 100 100 2.9-4.4 2.1/4222=75, ~4270=67, ~4229=65, ~4280=61...(11) HG LEU 87 + QD2 LEU 73 OK 89 90 100 99 1.4-2.8 2.1/3134=43, ~1933=42, 2.1/3133=42, 3132=42...(16) HG LEU 84 - QD2 LEU 73 far 10 97 10 - 2.5-6.6 HG LEU 84 - QD2 LEU 373 far 2 97 3 - 4.4-8.0 HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 4.9-7.2 HG LEU 86 - QD2 LEU 73 far 0 85 0 - 5.1-6.0 HB3 ARG 74 - QD2 LEU 373 far 0 68 0 - 5.1-7.6 HG LEU 86 - QD2 LEU 373 far 0 85 0 - 6.9-8.4 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.1-9.1 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 8.1-10.4 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 8.9-10.0 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.55 A): 3 out of 6 assignments used, quality = 0.94: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 3.6-4.1 4.1=100 HD2 ARG 70 + QD2 LEU 373 OK 53 63 100 84 1.6-4.2 3.0/1782=45, 2606/5.2=18, 1914/2.1=16, 1899/3.1=14...(13) HD2 ARG 70 + QD2 LEU 73 OK 33 63 78 67 2.0-5.6 3.0/1782=23, 2570/3067=17, 2570/4186=15, 1922/2.1=12...(11) HA LEU 73 - QD2 LEU 373 far 0 80 0 - 5.5-6.0 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.9-9.4 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 4188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 74 83 93 97 1.9-3.4 2.3/1758=48, 2.3/1760=43, 2.3/2131=37, 606/2.1=33...(11) HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.6-5.9 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.6-6.8 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 5.8-10.4 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 7.2-8.2 HG2 PRO 58 - QG2 VAL 119 far 0 83 0 - 7.4-9.0 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 7.6-9.5 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 8.1-10.0 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 8.3-10.0 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 9.2-17.2 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 4191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 + QG2 VAL 119 far 16 92 18 - 4.4-5.9 H GLU 114 + QG2 VAL 119 far 0 85 0 - 8.6-9.8 Violated in 19 structures by 0.69 A. Peak 4192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.8-3.5 4.1=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 4193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 7.0-8.4 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 9.5-10.8 Violated in 20 structures by 2.55 A. Peak 4194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.4-3.1 3.2=100 HA VAL 77 - QG1 VAL 377 far 7 99 8 - 3.6-5.3 HA SER 79 - QG1 VAL 77 far 0 94 0 - 5.9-7.9 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 6.9-9.4 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.4-10.2 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 8.4-10.2 HA SER 79 - QG1 VAL 377 far 0 94 0 - 8.6-10.5 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 9.7-12.1 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 388 far 0 99 0 - 6.3-8.2 H GLU 60 + QG1 VAL 388 far 0 90 0 - 7.0-7.7 H CYS 69 + QG1 VAL 88 far 0 99 0 - 7.4-8.7 H GLU 60 + QG1 VAL 88 far 0 90 0 - 9.1-11.2 Violated in 20 structures by 2.38 A. Peak 4197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 3 out of 12 assignments used, quality = 0.95: HB3 LEU 62 + QG1 VAL 388 OK 90 99 100 91 1.5-2.9 3.1/4300=54, 4.6/4205=28, 4.0/886=27, 3.1/2262=18...(11) HB3 LEU 62 + QG1 VAL 88 OK 35 99 40 89 2.6-5.4 3.1/2262=44, 3.1/2270=41, 3.0/2288=23, 2271/4300=23...(9) HG3 GLN 91 + QG1 VAL 88 OK 27 62 65 68 1.7-4.7 1155/1159=28, 5.4/1169=24, 1.8/3147=21, 7.8/150=10...(7) HB3 LEU 89 - QG1 VAL 88 far 2 67 3 - 3.7-5.6 HG3 GLN 91 - QG1 VAL 388 far 0 62 0 - 5.0-6.6 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 7.8-8.7 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.5-10.6 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.73 A): 3 out of 12 assignments used, quality = 0.86: QG ARG 74 + QG1 VAL 77 OK 57 93 100 62 1.8-3.4 5.8/3146=26, 6.3/2694=19, 4.3/1004=16, ~2775=14 QG ARG 66 + QG1 VAL 388 OK 57 84 68 100 1.6-4.9 2.1/4199=73, 4230/2.1=62, 3.4/2430=46, ~3145=43...(21) QB ALA 63 + QG1 VAL 388 OK 23 75 40 77 3.4-4.2 900/4205=42, 5.9/4300=22, 5.9/886=18, 5.9/4197=14...(8) QG ARG 74 - QG1 VAL 377 lone 4 93 48 10 1.7-4.8 4.3/1004=4, ~2775=3, 7.7/2770=3 QG ARG 66 - QG1 VAL 88 far 0 84 0 - 5.8-8.1 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 6.5-8.0 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.1-9.9 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 4199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.57 A increased from 3.36 A): 1 out of 9 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 388 OK 91 91 100 100 1.7-3.6 2426=73, 2425/2.1=58, 2.5/2430=51, 941/2767=39...(23) QB ALA 61 - QG1 VAL 88 far 0 88 0 - 4.7-7.3 QB ARG 66 - QG1 VAL 88 far 0 91 0 - 5.2-6.9 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 5.4-6.5 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 6.1-8.0 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.4-11.5 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 8.0-9.3 HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 8.1-9.9 QB ARG 66 - QG1 VAL 377 far 0 92 0 - 9.7-11.8 Violated in 2 structures by 0.00 A. Peak 4200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 2 out of 10 assignments used, quality = 0.69: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 77 OK 28 98 35 81 2.5-4.9 1011/1007=34, 1.8/2754=34, 5.0/2763=26, 2753=20...(7) HG3 GLU 76 - QG1 VAL 377 poor 13 98 25 52 2.9-5.2 4159/2.1=22, 1.8/2754=16, 2753=11, ~2754=10...(6) HB VAL 88 - QG1 VAL 388 far 0 57 0 - 4.0-6.5 HB2 LEU 89 - QG1 VAL 88 far 0 65 0 - 4.0-6.0 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 6.1-7.6 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 7.6-10.2 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 7.6-8.9 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 9.2-12.3 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 4201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 70 + QG1 VAL 377 far 0 76 0 - 4.4-10.5 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 4.7-10.5 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 5.2-11.4 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 7.0-12.0 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 7.8-9.3 HA CYS 69 + QG1 VAL 388 far 0 70 0 - 8.1-9.9 HA CYS 69 + QG1 VAL 77 far 0 71 0 - 9.3-11.2 HA CYS 69 + QG1 VAL 377 far 0 71 0 - 10.0-11.3 Violated in 20 structures by 1.55 A. Peak 4202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.66 A increased from 3.25 A): 3 out of 13 assignments used, quality = 0.98: HD3 PRO 112 + QG1 VAL 88 OK 96 99 98 99 2.4-3.7 2.3/3777=66, 2.3/3789=52, 3.0/3796=51, 3.0/3794=51...(12) HA ARG 66 + QG1 VAL 388 OK 27 100 28 100 3.3-5.6 2429/2.1=75, 2430=72, 2.5/4199=64, 3.0/2767=42...(23) HA LEU 62 + QG1 VAL 88 OK 22 86 33 78 3.4-5.8 4304/2270=34, 3.9/2262=34, 4.3/2288=18, 146/4300=15...(9) HA LEU 62 - QG1 VAL 388 far 13 86 15 - 3.5-4.9 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 5.2-7.4 HA ARG 66 - QG1 VAL 88 far 0 100 0 - 5.6-6.8 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 6.1-6.9 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 7.2-9.1 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 7.7-9.7 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 7.7-9.0 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 8.1-9.7 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.2-10.1 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 9.9-11.5 Violated in 1 structures by 0.00 A. Peak 4203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: HZ PHE 47 + QG1 VAL 88 far 0 97 0 - 4.7-5.6 H LEU 86 + QG1 VAL 88 far 0 100 0 - 6.1-8.0 HZ PHE 47 + QG1 VAL 388 far 0 97 0 - 7.2-8.5 HD1 TRP 72 + QG1 VAL 77 far 0 95 0 - 8.0-10.9 H LEU 86 + QG1 VAL 77 far 0 100 0 - 8.4-11.4 HD1 TRP 72 + QG1 VAL 377 far 0 95 0 - 9.9-11.6 Violated in 20 structures by 1.14 A. Peak 4205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.65 A increased from 4.14 A): 1 out of 7 assignments used, quality = 0.97: H ALA 63 + QG1 VAL 388 OK 97 99 100 98 2.8-4.6 179/886=56, 897/3794=52, 5.1/4300=49, 906/4282=47...(11) H GLU 90 - QG1 VAL 88 far 0 94 0 - 4.8-5.7 H ALA 63 - QG1 VAL 88 far 0 99 0 - 5.8-7.9 H HIS 51 - QG1 VAL 88 far 0 98 0 - 8.5-10.8 H HIS 51 - QG1 VAL 388 far 0 98 0 - 8.9-10.0 H ALA 117 - QG1 VAL 88 far 0 67 0 - 9.2-10.0 H GLU 90 - QG1 VAL 388 far 0 94 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 4206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 77 far 0 63 0 - 6.0-8.9 H LEU 84 + QG1 VAL 88 far 0 62 0 - 7.4-10.4 H LEU 84 + QG1 VAL 377 far 0 63 0 - 8.8-10.6 Violated in 20 structures by 2.92 A. Peak 4207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 2 out of 8 assignments used, quality = 0.79: QG1 VAL 88 + QD2 LEU 62 OK 72 79 95 96 1.4-3.6 2.1/3148=30, 2270/2.1=26, 3794/2266=23, 3777/3747=19...(22) QG1 VAL 88 + QD2 LEU 362 OK 23 79 35 82 2.3-4.5 3777/4268=23, 3796/4266=20, 3794/4264=16, 4197/3.1=16...(14) QD1 LEU 93 - QD2 LEU 62 far 0 98 0 - 6.9-8.1 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 7.5-9.8 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 9.3-10.4 QD1 LEU 93 - QD2 LEU 362 far 0 98 0 - 9.5-11.2 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 9.8-11.3 Violated in 1 structures by 0.02 A. Peak 4208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.63 A increased from 3.42 A): 1 out of 7 assignments used, quality = 0.71: HG3 GLN 91 + QD2 LEU 62 OK 71 99 88 82 2.0-3.8 3216/2374=30, 5.4/2317=23, 3215/2361=20, 5.2/2312=20...(10) HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 4.5-7.3 QB ALA 116 - QD2 LEU 62 far 0 64 0 - 6.2-6.7 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.2-8.6 QB ALA 116 - QD2 LEU 362 far 0 64 0 - 6.5-7.8 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 7.7-9.0 Violated in 4 structures by 0.04 A. Peak 4209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.33: QB ALA 61 + QD2 LEU 62 OK 33 86 40 96 2.5-4.8 4145/4215=48, 4146/4216=43, 1595=38, 1670/4.4=35...(10) QB ARG 66 - QD2 LEU 362 far 0 92 0 - 3.9-6.7 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 4.6-6.1 QB ARG 66 - QD2 LEU 62 far 0 92 0 - 4.7-6.6 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.6-9.9 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 8.5-11.4 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 8.6-9.6 Violated in 11 structures by 0.54 A. Peak 4210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.51 A): 1 out of 13 assignments used, quality = 0.26: HB2 PRO 112 + QD2 LEU 62 OK 26 96 28 100 3.4-4.8 1.8/2265=50, 2.3/3747=44, 3792/2.1=42, 3752=40...(19) HB2 PRO 112 - QD2 LEU 362 far 0 96 0 - 5.2-5.8 QB GLN 59 - QD2 LEU 362 far 0 100 0 - 5.2-5.7 QB GLN 59 - QD2 LEU 62 far 0 100 0 - 6.5-7.4 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 7.4-9.5 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 7.5-9.7 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 7.8-9.8 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.8-9.6 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 8.2-10.9 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 8.3-9.4 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 8.8-11.8 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 9.2-10.0 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.9-12.0 Violated in 17 structures by 0.57 A. Peak 4211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.84 A increased from 4.08 A): 1 out of 8 assignments used, quality = 0.98: HG3 GLN 59 + QD2 LEU 362 OK 98 99 100 99 3.9-4.7 2207/2.1=80, 1316/2195=60, ~2208=49, ~2276=49...(9) HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.3-7.1 HG2 GLU 113 - QD2 LEU 62 far 0 96 0 - 6.3-7.6 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 6.9-7.8 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 7.6-9.3 HG2 GLU 113 - QD2 LEU 362 far 0 96 0 - 8.0-8.7 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 8.1-10.7 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 4212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.64: HB3 PHE 92 + QD2 LEU 62 OK 64 64 100 100 1.5-2.2 3.0/2289=67, 2.4/147=55, 1.8/3238=53, 4.4/166=43...(19) HB3 PHE 92 - QD2 LEU 362 far 2 64 3 - 3.9-5.9 HD3 ARG 66 - QD2 LEU 362 far 0 92 0 - 4.6-8.8 HD3 ARG 66 - QD2 LEU 62 far 0 92 0 - 5.0-8.5 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 4213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 13 assignments used, quality = 0.00: HD3 PRO 112 + QD2 LEU 62 far 0 81 0 - 4.2-5.0 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 5.2-8.1 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 5.3-7.6 HA ARG 66 + QD2 LEU 62 far 0 67 0 - 5.6-7.1 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 6.7-7.9 HA GLU 113 + QD2 LEU 62 far 0 62 0 - 7.1-8.3 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 8.0-9.9 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 8.0-9.0 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 8.0-10.1 HA GLU 113 + QD2 LEU 362 far 0 62 0 - 8.0-9.1 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 8.4-10.1 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 8.5-11.0 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 9.7-10.8 Violated in 20 structures by 0.77 A. Peak 4217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.24: H GLY 94 + QD2 LEU 62 OK 24 67 40 89 3.8-6.0 435/2289=44, 4.5/1173=36, 430/2317=28, 432/147=26...(6) H ALA 61 - QD2 LEU 62 far 14 95 15 - 4.2-6.2 H ALA 61 - QD2 LEU 362 far 0 95 0 - 5.2-6.5 H GLY 94 - QD2 LEU 362 far 0 67 0 - 7.4-9.3 H GLU 114 - QD2 LEU 62 far 0 62 0 - 8.1-8.8 Violated in 11 structures by 0.63 A. Peak 4219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 4224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 2 out of 12 assignments used, quality = 0.95: 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 47 90 75 69 2.3-4.2 3127=22, 3125/4280=20, 2.1/3109=17, ~3127=11...(9) HG LEU 84 - QD2 LEU 87 far 12 99 13 - 3.2-6.3 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 5.5-7.8 HG LEU 86 - QD2 LEU 87 far 0 85 0 - 5.6-6.7 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 5.9-7.5 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 6.3-7.6 HG LEU 86 - QD2 LEU 387 far 0 85 0 - 6.4-8.2 HG LEU 84 - QD2 LEU 387 far 0 99 0 - 6.5-9.0 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 7.3-9.7 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 7.7-9.4 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 4225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 67 + QD2 LEU 387 far 0 96 0 - 5.6-8.3 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 6.8-8.5 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 8.6-10.6 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 9.0-11.0 HG2 GLU 85 + QD2 LEU 387 far 0 66 0 - 9.5-11.0 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 9.9-11.8 Violated in 20 structures by 1.65 A. Peak 4226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.78: HA ARG 66 + QD2 LEU 387 OK 78 98 100 80 1.7-3.5 4273/2.1=29, 4234/6.2=28, 3845/6.2=27, 3.6/956=19...(9) HA ARG 66 - QD2 LEU 87 far 12 98 13 - 3.5-5.1 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 6.2-7.7 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 6.7-8.4 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 7.5-8.8 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 7.6-8.9 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 8.4-9.9 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 4230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.98 A increased from 3.75 A): 1 out of 8 assignments used, quality = 0.84: QG ARG 66 + QG2 VAL 388 OK 84 93 90 100 2.7-4.2 2.1/3145=82, 2411=79, 3.4/4234=63, 942/944=50...(18) QG ARG 66 - QG2 VAL 88 far 0 93 0 - 4.4-6.2 QB ALA 63 - QG2 VAL 388 far 0 63 0 - 5.1-5.8 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 6.1-7.0 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 9.6-11.9 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 9.8-11.5 Violated in 4 structures by 0.06 A. Peak 4231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 1 out of 10 assignments used, quality = 0.67: QB ARG 66 + QG2 VAL 388 OK 67 71 95 100 1.6-3.8 2.5/4234=58, 2.1/3144=51, 2425=50, 2426/2.1=38...(18) HG2 GLN 91 - QG2 VAL 88 lone 9 100 45 20 2.6-4.0 3147/2.1=14, ~4197=7 HG3 PRO 112 - QG2 VAL 88 far 0 93 0 - 3.5-4.5 QB ARG 66 - QG2 VAL 88 far 0 71 0 - 3.5-5.1 HG LEU 87 - QG2 VAL 88 far 0 65 0 - 3.8-5.1 HG2 GLN 91 - QG2 VAL 388 far 0 100 0 - 4.4-5.7 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 4.7-6.5 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.6-6.6 HG LEU 84 - QG2 VAL 88 far 0 89 0 - 6.5-9.4 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 7.6-10.7 Violated in 1 structures by 0.02 A. Peak 4232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HB3 CYS 69 + QG2 VAL 88 far 0 71 0 - 4.1-5.9 HG2 PRO 112 + QG2 VAL 88 far 0 100 0 - 4.6-5.5 HB3 CYS 69 + QG2 VAL 388 far 0 71 0 - 5.2-7.8 HG2 PRO 112 + QG2 VAL 388 far 0 100 0 - 6.4-7.6 Violated in 20 structures by 0.56 A. Peak 4233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + QG2 VAL 88 far 0 65 0 - 4.5-6.0 HA CYS 69 + QG2 VAL 88 far 0 95 0 - 6.0-7.5 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 6.8-7.8 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 6.8-9.0 Violated in 20 structures by 0.94 A. Peak 4234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.40 A increased from 3.02 A): 1 out of 11 assignments used, quality = 0.82: HA ARG 66 + QG2 VAL 388 OK 82 99 83 100 1.9-4.3 2429=99, 2.5/3145=59, 3845/2.1=50, 3.0/944=42...(19) HA ARG 66 - QG2 VAL 88 far 0 99 0 - 3.6-4.7 HA LEU 62 - QG2 VAL 88 far 0 96 0 - 3.7-5.4 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 3.9-5.6 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 4.9-5.8 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 7.2-8.2 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 8.1-9.0 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 8.9-10.4 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 9.4-10.4 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.4-10.8 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 9.7-11.3 Violated in 2 structures by 0.07 A. Peak 4235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 0 out of 7 assignments used, quality = 0.00: H LEU 65 + QG2 VAL 388 far 0 78 0 - 4.6-5.8 H LEU 65 + QG2 VAL 88 far 0 78 0 - 5.1-6.1 H CYS 69 + QG2 VAL 88 far 0 87 0 - 5.6-6.5 H CYS 69 + QG2 VAL 388 far 0 87 0 - 5.6-7.1 H GLU 60 + QG2 VAL 388 far 0 63 0 - 8.6-10.0 H GLU 60 + QG2 VAL 88 far 0 63 0 - 9.5-10.7 HE ARG 44 + QG2 VAL 88 far 0 68 0 - 9.8-11.7 Violated in 20 structures by 0.79 A. Peak 4236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 8.4-9.5 H TRP 72 + QG2 VAL 388 far 0 81 0 - 8.8-10.1 Violated in 20 structures by 4.50 A. Peak 4237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 0 81 0 - 5.5-6.1 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 6.2-7.4 Violated in 20 structures by 1.94 A. Peak 4238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.6-1.8 3319=100, 2.1/3949=90, 2.1/3952=87, 1754/2.1=74...(11) QD1 LEU 96 - QG1 VAL 419 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 4239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 118 + QG1 VAL 119 OK 97 99 100 99 3.1-3.9 531/3969=79, 574/1298=34, 1305/6.2=27, 6.3/3958=26...(11) H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 4240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 5.50 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.56: QE TYR 52 + QG1 VAL 419 OK 56 65 100 86 4.7-5.3 238/2.1=65, 230/2133=33, 240/1744=28, 2179/606=9 QE TYR 52 - QG1 VAL 119 far 0 65 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 4241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 4242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 96 + HD3 PRO 358 far 0 97 0 - 6.8-7.7 QD2 LEU 118 + HD3 PRO 358 far 0 90 0 - 7.3-7.8 QD1 LEU 118 + HD3 PRO 358 far 0 100 0 - 7.4-8.2 QG1 VAL 88 + HD3 PRO 358 far 0 73 0 - 9.2-10.1 Violated in 20 structures by 1.92 A. Peak 4243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 4244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 0 assignments used, quality = 0.00: Peak 4245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 4246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.3-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 4247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 89 + QB LEU 84 far 9 89 10 - 3.6-7.2 Violated in 18 structures by 1.29 A. Peak 4249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 5.31 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.71: H ARG 70 + QB LEU 384 OK 71 89 95 84 3.8-5.4 196/3008=55, 990/2.3=33, ~2573=29, 3.3/2581=10...(6) H LEU 73 - QB LEU 384 far 0 95 0 - 6.1-9.4 H LEU 73 - QB LEU 84 far 0 95 0 - 7.0-10.2 H ARG 70 - QB LEU 84 far 0 89 0 - 7.3-10.6 Violated in 5 structures by 0.03 A. Peak 4250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 9.5-10.4 Violated in 20 structures by 5.73 A. Peak 4251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 8.7-9.2 Violated in 20 structures by 4.37 A. Peak 4254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.82: HE22 GLN 59 + HB3 PRO 58 OK 82 89 95 98 3.1-3.6 1656/4257=43, 866/3.0=39, 1.7/848=38, 3892/4252=33...(13) QD PHE 92 - HB3 PRO 358 far 0 94 0 - 4.7-5.0 H LEU 96 - HB3 PRO 358 far 0 97 0 - 5.9-6.3 H LEU 96 - HB3 PRO 58 far 0 97 0 - 6.2-7.3 QD PHE 92 - HB3 PRO 58 far 0 94 0 - 6.6-7.3 HE22 GLN 59 - HB3 PRO 358 far 0 89 0 - 7.6-8.2 Violated in 3 structures by 0.10 A. Peak 4255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.79: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 5.6-6.6 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 6.0-6.9 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 7.7-10.3 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 9.0-10.2 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 4256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 101 + HB3 PRO 358 far 0 57 0 - 8.0-9.1 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 8.1-10.3 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 8.3-11.6 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 8.7-9.4 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 8.8-11.2 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 9.5-10.8 Violated in 20 structures by 2.84 A. Peak 4258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.9-11.1 QD1 LEU 118 + HB3 PRO 358 far 0 77 0 - 9.2-9.9 QD1 LEU 93 + HB3 PRO 358 far 0 83 0 - 9.9-10.5 Violated in 20 structures by 4.14 A. Peak 4260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.60: HZ PHE 92 + HB2 PRO 358 OK 60 60 100 100 1.4-3.3 2.2/156=60, 168=60, 170/1.8=51, 169/2.3=42...(13) HE22 GLN 59 - HB2 PRO 58 far 5 99 5 - 3.5-4.7 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 4.9-6.5 HZ PHE 92 - HB2 PRO 58 far 0 60 0 - 5.1-5.6 H LEU 96 - HB2 PRO 58 far 0 93 0 - 6.0-6.5 H LEU 96 - HB2 PRO 358 far 0 93 0 - 6.1-7.2 QD PHE 92 - HB2 PRO 58 far 0 100 0 - 7.1-7.7 HE22 GLN 59 - HB2 PRO 358 far 0 99 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 4261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 0 68 0 - 5.0-6.3 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.9-9.0 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 4272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 2 out of 16 assignments used, quality = 0.78: HG2 ARG 70 + QD1 LEU 387 OK 54 83 70 93 1.7-5.7 3114/2.1=51, 2574=35, 1.8/2572=29, 2.5/2573=26...(12) QB LEU 84 + QD1 LEU 87 OK 51 97 53 100 3.2-6.1 2.5/3123=75, 3001/3.1=48, 3.1/3097=44, ~3124=37...(20) HG2 ARG 70 - QD1 LEU 87 far 10 83 13 - 3.1-7.7 QE MET 83 - QD1 LEU 87 far 0 96 0 - 4.1-6.3 HB2 LEU 86 - QD1 LEU 87 far 0 99 0 - 4.2-6.6 QB LEU 84 - QD1 LEU 387 far 0 97 0 - 5.0-8.8 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.3-10.1 QE MET 83 - QD1 LEU 387 far 0 96 0 - 7.1-8.3 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 7.4-10.3 HB2 LEU 86 - QD1 LEU 387 far 0 99 0 - 8.2-11.4 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 8.2-11.6 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 8.5-12.0 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 8.6-11.2 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 4273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.58 A increased from 4.31 A): 2 out of 10 assignments used, quality = 0.92: HA ARG 66 + QD1 LEU 387 OK 78 94 85 97 3.8-5.1 4226/2.1=83, 4234/6.2=36, 3845/6.2=33, 2431=33...(8) HA LEU 84 + QD1 LEU 87 OK 65 69 95 100 1.5-4.7 3.0/3097=62, 3128/2.1=59, 3124/2.1=53, 3131/3.1=41...(21) HA ARG 66 - QD1 LEU 87 poor 20 94 45 47 3.2-6.7 2541/2560=22, 4226/3109=14, 2546/2563=13, 2431=9 HA LYS 80 - QD1 LEU 87 far 2 99 3 - 4.6-8.2 HA LEU 84 - QD1 LEU 387 far 0 69 0 - 5.2-8.0 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 7.3-10.1 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 7.8-8.8 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 8.1-10.4 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 8.3-10.2 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 4274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 47 + QD1 LEU 87 poor 20 66 30 - 4.1-6.0 HD1 TRP 72 + QD1 LEU 87 far 0 74 0 - 6.2-7.9 HZ PHE 47 + QD1 LEU 387 far 0 66 0 - 7.2-9.3 HD1 TRP 72 + QD1 LEU 387 far 0 74 0 - 9.7-11.0 Violated in 12 structures by 0.52 A. Peak 4275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 5 100 5 - 3.7-5.3 Violated in 20 structures by 0.92 A. Peak 4276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 2.29 A. Peak 4277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 22 93 35 68 2.3-3.2 754/1928=24, 1931/2.1=22, 236/4.1=17, 1901/3.1=15...(7) HG LEU 73 - QD1 LEU 373 poor 20 97 28 74 1.6-4.1 2.1/1930=25, 1909/2.1=17, 1915=12, ~1930=12...(14) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 9.1-11.0 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.14 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 84 + QD1 LEU 73 far 0 66 0 - 4.3-6.6 HA LEU 84 + QD1 LEU 373 far 0 66 0 - 4.7-6.1 HA LYS 80 + QD1 LEU 373 far 0 97 0 - 5.5-6.7 HA LYS 80 + QD1 LEU 73 far 0 97 0 - 5.6-7.4 HA ARG 66 + QD1 LEU 73 far 0 91 0 - 6.0-7.3 HA ARG 66 + QD1 LEU 373 far 0 91 0 - 6.9-8.0 Violated in 17 structures by 0.46 A. Peak 4281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.14 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-3.6 2374/2.1=63, 2261=60, 3.9/2368=52, 2375/2.1=47...(22) QD2 LEU 62 + QD1 LEU 365 OK 64 99 75 86 1.9-4.6 2261=30, 2266/3793=19, 2.1/2280=17, 2375/2.1=16...(14) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.7-9.1 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 7.1-9.4 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 4283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.34: QG ARG 66 + QD1 LEU 65 OK 34 99 35 99 2.7-5.8 942/946=49, 4295/2.1=46, 2412/4282=41, 2.1/2427=24...(17) QB ALA 95 - QD1 LEU 65 poor 17 63 35 77 3.7-5.9 3232/2394=48, 1715/2368=26, 1728/1170=23, 3235/3233=14 QG ARG 66 - QD1 LEU 365 far 0 99 0 - 4.6-6.9 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 5.5-6.4 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.3-9.5 Violated in 12 structures by 0.56 A. Peak 4285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.91 A increased from 4.13 A): 2 out of 5 assignments used, quality = 0.70: HB3 PHE 92 + QD1 LEU 65 OK 60 71 85 100 3.2-5.2 3.0/2394=90, 4.0/1170=71, 3233=56, 4212/2361=45...(9) HD3 ARG 66 + QD1 LEU 65 OK 24 96 25 99 2.1-6.7 ~4295=61, 2.5/4283=57, 2439/946=51, ~2360=35...(13) HB3 PHE 92 - QD1 LEU 365 poor 16 71 55 42 4.5-5.3 4212/4281=26, 3233=14, 3237/2261=7 HD3 ARG 66 - QD1 LEU 365 far 5 96 5 - 3.9-8.1 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 4286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 66 + QD1 LEU 65 poor 17 76 23 - 3.3-5.8 HD2 ARG 66 + QD1 LEU 365 far 4 76 5 - 3.9-8.0 HB2 PHE 92 + QD1 LEU 65 far 0 97 0 - 4.5-6.6 HA CYS 69 + QD1 LEU 65 far 0 100 0 - 5.2-7.9 HB2 PHE 92 + QD1 LEU 365 far 0 97 0 - 5.7-6.6 HA CYS 69 + QD1 LEU 365 far 0 100 0 - 8.4-11.0 Violated in 12 structures by 0.10 A. Peak 4287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.33 A increased from 3.47 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.4-4.1 4.0=100 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 5.2-7.7 HA LEU 89 - QD1 LEU 65 far 0 97 0 - 5.6-7.6 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 7.2-8.5 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 9.7-11.0 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 4288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.68: HA PHE 92 + QD1 LEU 65 OK 68 89 78 99 2.7-5.3 3230=89, 3.0/1170=51, 3.0/3233=27, ~1171=24...(11) HA PHE 92 - QD1 LEU 365 far 0 89 0 - 6.0-6.7 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 7.1-9.2 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 8.5-10.4 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 9.1-10.8 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.3-10.7 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 9.4-11.5 Violated in 7 structures by 0.41 A. Peak 4290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 4291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 4292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.2-2.7 3.1=100 QD1 LEU 118 - QD1 LEU 96 far 0 85 0 - 4.2-4.8 QG2 ILE 100 - QD1 LEU 96 far 0 95 0 - 4.2-4.8 QD1 LEU 93 - QD1 LEU 96 far 0 78 0 - 5.2-6.1 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.5-6.0 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 7.0-8.4 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 4293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 5.2-7.6 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 6.4-9.0 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 8.4-10.7 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 9.3-11.6 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 9.6-12.4 Violated in 20 structures by 2.17 A. Peak 4295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.89 A): 1 out of 10 assignments used, quality = 0.59: QG ARG 66 + QD2 LEU 65 OK 59 91 68 96 1.8-6.1 2.1/4296=35, 4.3/947=34, 2.5/2360=26, 4283/2.1=26...(16) QB ALA 95 - QD2 LEU 65 far 10 99 10 - 3.7-6.5 QG ARG 66 - QD2 LEU 365 far 0 91 0 - 4.9-7.5 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.3-8.1 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 5.6-7.7 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 7.2-9.4 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 8.5-12.4 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 9.3-12.8 Violated in 6 structures by 0.43 A. Peak 4296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.85: HG2 GLN 91 + QD2 LEU 65 OK 67 100 70 97 1.8-4.5 3214=54, 1.8/3216=53, 3213/2.1=37, 2.5/3217=33...(8) QB ARG 66 + QD2 LEU 65 OK 54 67 83 98 1.9-4.8 2.1/4295=59, 3.3/947=34, 5.4/168=25, 2.5/2369=23...(16) HG3 PRO 112 - QD2 LEU 365 far 9 94 10 - 3.3-6.2 QB ARG 66 - QD2 LEU 365 far 0 67 0 - 3.9-6.1 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 4.1-7.4 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 4.5-7.1 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 5.1-8.4 HG2 GLN 91 - QD2 LEU 365 far 0 100 0 - 5.2-7.3 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 5.9-11.2 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 6.3-10.2 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 8.3-11.0 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 4297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.23 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD2 LEU 65 far 0 96 0 - 8.3-11.2 HA MET 83 + QD2 LEU 365 far 0 96 0 - 9.1-12.3 Violated in 20 structures by 4.87 A. Peak 4298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.82: HA LEU 65 + QD2 LEU 65 OK 82 100 83 100 3.0-4.1 168=100, 3.0/2408=53, 2386/2404=39, 3.6/947=38...(20) HA LEU 89 - QD2 LEU 365 far 0 82 0 - 4.9-8.0 HA LEU 89 - QD2 LEU 65 far 0 82 0 - 6.0-8.6 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 7.1-8.5 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 9.1-12.3 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 9.9-12.7 Violated in 4 structures by 0.06 A. Peak 4299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 0 62 0 - 7.3-10.5 Violated in 20 structures by 5.48 A. Peak 4301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLN 91 + QD1 LEU 62 far 0 63 0 - 3.8-6.3 HG3 GLN 91 + QD1 LEU 362 far 0 63 0 - 4.6-7.2 QB ALA 116 + QD1 LEU 62 far 0 100 0 - 5.2-6.1 QB ALA 116 + QD1 LEU 362 far 0 100 0 - 5.8-6.2 Violated in 20 structures by 1.29 A. Peak 4302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 91 + QD1 LEU 62 far 4 85 5 - 3.3-6.0 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 3.8-7.4 HG2 GLN 91 + QD1 LEU 362 far 0 85 0 - 4.4-7.4 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 5.1-8.1 QB ARG 66 + QD1 LEU 62 far 0 100 0 - 6.2-7.5 HG LEU 96 + QD1 LEU 362 far 0 89 0 - 6.4-9.8 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 8.6-9.8 Violated in 17 structures by 0.66 A. Peak 4303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 4.42 A increased from 3.54 A): 3 out of 17 assignments used, quality = 0.97: HB2 PRO 112 + QD1 LEU 62 OK 92 100 93 100 3.4-4.6 2266/2.1=90, 3792=80, 1.8/3791=79, ~3751=54...(18) HB3 PRO 58 + QD1 LEU 362 OK 49 78 80 78 3.5-4.7 4254/857=35, 4.9/2196=32, 3.9/842=26, 7.2/2276=20 HB3 PRO 58 + QD1 LEU 62 OK 25 78 43 74 4.0-5.8 170/4306=66, 4.9/2196=12, 3.9/842=12 HB2 PRO 112 - QD1 LEU 362 far 0 100 0 - 4.6-5.3 QB GLN 59 - QD1 LEU 362 far 0 95 0 - 4.7-5.2 QB GLN 59 - QD1 LEU 62 far 0 95 0 - 5.5-6.1 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 6.8-8.5 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 7.0-8.6 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 7.3-10.7 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 8.3-11.3 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.3-9.9 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.5-11.0 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.9-9.9 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.1-10.7 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 9.4-10.0 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 9.7-11.9 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 4304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.80 A increased from 3.38 A): 1 out of 15 assignments used, quality = 0.93: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.1-3.7 3.9=89, 147/2.1=55, 145/2.1=39, 3.0/889=30...(17) HA LEU 62 - QD1 LEU 362 far 5 93 5 - 2.5-5.1 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 5.0-8.8 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 5.1-6.1 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 5.5-8.0 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 6.4-7.7 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 6.6-7.7 HA GLU 113 - QD1 LEU 62 far 0 100 0 - 6.9-8.1 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.9-8.7 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.1-8.0 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 7.1-7.9 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 7.3-9.1 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 7.5-9.6 HA GLU 113 - QD1 LEU 362 far 0 100 0 - 7.6-8.4 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 4305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 90 + QD1 LEU 62 far 0 92 0 - 7.3-8.8 HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 8.6-9.6 HA GLU 90 + QD1 LEU 362 far 0 92 0 - 9.1-10.7 Violated in 20 structures by 3.64 A. Peak 4307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 4308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 0 out of 5 assignments used, quality = 0.00: H GLN 59 + QD1 LEU 362 far 0 83 0 - 4.6-5.5 H GLN 59 + QD1 LEU 62 far 0 83 0 - 5.2-6.0 H GLU 53 + QD1 LEU 62 far 0 78 0 - 7.4-8.8 H GLU 53 + QD1 LEU 362 far 0 78 0 - 7.8-9.8 H GLN 101 + QD1 LEU 62 far 0 65 0 - 9.5-10.5 Violated in 20 structures by 0.65 A. Peak 4309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 4310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 62 far 0 100 0 - 7.9-8.6 H ARG 70 + QD1 LEU 362 far 0 97 0 - 7.9-11.2 H ARG 70 + QD1 LEU 62 far 0 97 0 - 8.6-11.3 H ALA 115 + QD1 LEU 362 far 0 100 0 - 9.1-10.0 Violated in 20 structures by 3.00 A. Peak 4311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 5.25 A increased from 4.42 A): 2 out of 6 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 97 100 98 100 3.9-5.3 5.1=100 H ALA 63 + QD1 LEU 362 OK 94 100 95 99 3.1-5.5 897/3792=49, 905=47, 179/889=41, 899/2273=40...(13) H HIS 51 - QD1 LEU 62 far 0 100 0 - 5.8-8.4 H HIS 51 - QD1 LEU 362 far 0 100 0 - 7.4-9.5 H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.7-9.0 H GLU 90 - QD1 LEU 362 far 0 76 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 4313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 1 out of 11 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 99 0 - 2.8-5.6 QE MET 83 - QD1 LEU 84 far 0 60 0 - 3.3-6.0 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 5.0-8.4 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 5.6-8.7 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 5.7-8.7 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 6.3-8.4 QE MET 83 - QD1 LEU 384 far 0 60 0 - 6.7-8.7 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 8.7-11.1 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.8-10.7 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 4314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 8.7-10.9 Violated in 20 structures by 6.22 A. Peak 4315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 1 out of 8 assignments used, quality = 0.29: HD3 ARG 70 + QD1 LEU 384 OK 29 93 40 78 1.6-4.7 3.0/2574=24, 3.0/2572=21, 2567=18, 3.2/2573=17...(11) HD3 PRO 75 - QD1 LEU 84 far 13 100 13 - 2.1-5.4 QD ARG 74 - QD1 LEU 384 far 0 89 0 - 4.5-8.9 HD3 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.5-7.9 HD3 ARG 70 - QD1 LEU 84 far 0 93 0 - 5.5-10.5 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.6-9.3 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 9.0-11.2 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 9.6-12.1 Violated in 11 structures by 0.36 A. Peak 4316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 84 far 0 100 0 - 4.2-5.8 HA MET 83 + QD1 LEU 384 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 1.99 A. Peak 4317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 4318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 5.8-7.2 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 8.3-10.0 Violated in 20 structures by 3.02 A. Peak 4319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 384 far 0 87 0 - 6.7-9.1 QD PHE 47 + QD1 LEU 84 far 0 87 0 - 9.4-11.2 Violated in 20 structures by 3.46 A. Peak 4320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 84 far 0 60 0 - 4.6-5.8 H LEU 87 + QD1 LEU 384 far 0 60 0 - 9.0-10.4 Violated in 20 structures by 0.91 A. Peak 4321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 0 out of 4 assignments used, quality = 0.00: H ARG 70 + QD1 LEU 384 far 7 100 8 - 3.4-5.0 H LEU 73 + QD1 LEU 384 far 0 60 0 - 4.1-6.5 H LEU 73 + QD1 LEU 84 far 0 60 0 - 4.7-8.2 H ARG 70 + QD1 LEU 84 far 0 100 0 - 6.3-9.5 Violated in 19 structures by 0.63 A. Peak 4322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 4.15 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.70: H GLN 71 + QD1 LEU 384 OK 70 81 90 96 2.0-4.5 2.9/3006=59, 277=53, 6.3/4315=28, 4.0/2573=26...(9) H GLN 71 - QD1 LEU 84 far 0 81 0 - 7.4-10.7 Violated in 2 structures by 0.03 A. Peak 4323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 384 far 2 95 3 - 4.0-6.7 H LEU 65 + QD1 LEU 384 far 0 65 0 - 7.5-10.5 H CYS 69 + QD1 LEU 84 far 0 95 0 - 8.7-11.4 Violated in 19 structures by 1.24 A. Peak 4324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 7.7-8.1 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 9.5-10.2 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.777 Average number of used assignments : 1.002 Average rank of reference assignment: 1.010 Peaks with increased upper limit : 1039 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.49 A Atom Residue Shift Peaks Used Expect 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 3 HB2 PRO 338 2.267 0 0 6 HB3 PRO 338 2.079 0 0 6 QG PRO 338 2.045 0 0 4 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 8 HA2 GLY 339 4.062 0 0 5 HA3 GLY 339 4.211 0 0 5 HA PRO 340 4.693 2 0 4 QB PRO 340 2.736 2 0 9 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 1 0 5 HD2 PRO 340 3.845 1 0 7 HD3 PRO 340 3.697 1 0 7 H GLU 341 7.963 0 0 14 HA GLU 341 4.466 0 0 7 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 6 HA ALA 342 4.059 0 0 6 QB ALA 342 1.443 0 0 7 H ALA 343 7.858 0 0 6 HA ALA 343 4.047 1 0 3 QB ALA 343 1.609 2 0 4 H ARG 344 8.426 1 0 7 HA ARG 344 2.733 0 0 9 HB2 ARG 344 1.502 0 0 11 HB3 ARG 344 0.295 0 0 11 HG2 ARG 344 0.604 0 0 10 HG3 ARG 344 -0.750 1 0 10 HD2 ARG 344 3.183 2 0 9 HD3 ARG 344 2.608 0 0 9 HE ARG 344 8.632 0 0 7 H LEU 345 8.111 0 0 9 HA LEU 345 3.763 0 0 6 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 5 QD1 LEU 345 0.818 0 0 7 QD2 LEU 345 0.728 0 0 7 H ARG 346 7.543 0 0 8 HA ARG 346 3.980 0 0 8 QB ARG 346 1.924 0 0 7 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 7 H PHE 347 7.650 1 0 8 HA PHE 347 4.429 0 0 8 HB2 PHE 347 3.273 0 0 8 HB3 PHE 347 3.035 1 0 8 QD PHE 347 7.244 7 0 20 QE PHE 347 7.368 12 0 17 HZ PHE 347 7.180 11 0 4 H ARG 348 8.370 0 0 8 HA ARG 348 3.834 1 0 7 QB ARG 348 1.783 0 0 6 QG ARG 348 1.618 0 0 7 QD ARG 348 2.841 0 0 6 HE ARG 348 9.927 0 0 5 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 5 HB3 CYS 349 2.883 0 0 5 H PHE 350 6.894 0 0 8 HA PHE 350 4.141 4 0 5 HB2 PHE 350 3.259 4 0 11 HB3 PHE 350 2.614 5 0 11 QD PHE 350 7.023 12 1 22 QE PHE 350 7.291 15 1 15 H HIS 351 7.725 3 0 7 HA HIS 351 4.724 0 0 11 HB2 HIS 351 2.961 1 0 9 HB3 HIS 351 2.874 3 0 9 HD2 HIS 351 7.036 0 0 3 H TYR 352 8.296 7 0 8 HA TYR 352 4.101 13 0 8 QB TYR 352 2.784 8 1 13 QD TYR 352 6.816 22 3 18 H GLU 353 8.449 5 0 10 HA GLU 353 4.233 8 0 11 HB2 GLU 353 1.973 3 0 9 HB3 GLU 353 1.791 3 0 9 QG GLU 353 2.152 6 0 7 H GLU 354 8.438 7 0 9 HA GLU 354 3.831 5 0 4 QB GLU 354 2.017 3 0 4 QG GLU 354 2.264 11 0 9 H ALA 355 8.401 4 0 7 HA ALA 355 4.279 3 0 3 QB ALA 355 1.433 4 0 3 H THR 356 7.716 4 0 9 HA THR 356 4.253 3 0 5 HB THR 356 4.290 4 0 8 QG2 THR 356 1.283 11 0 11 H GLY 357 7.616 7 0 10 HA2 GLY 357 4.208 2 0 10 HA3 GLY 357 4.423 2 0 10 HA PRO 358 4.609 5 0 7 HG2 PRO 358 2.261 11 2 15 HG3 PRO 358 2.195 7 2 15 HD2 PRO 358 4.091 10 3 18 HD3 PRO 358 3.815 12 3 18 QB GLN 359 2.109 6 3 18 HG3 GLN 359 2.449 7 4 16 HE21 GLN 359 7.618 14 5 23 HE22 GLN 359 6.913 10 4 23 H GLU 360 8.578 9 2 7 HA GLU 360 4.223 11 0 10 HB2 GLU 360 2.125 11 0 7 HB3 GLU 360 2.004 7 0 7 HG2 GLU 360 2.406 2 0 7 HG3 GLU 360 2.354 4 0 7 H ALA 361 7.789 11 2 9 HA ALA 361 4.316 9 0 7 QB ALA 361 1.893 26 2 17 HA LEU 362 3.781 15 3 15 HB2 LEU 362 1.753 13 4 19 HB3 LEU 362 1.314 8 2 19 HA ALA 363 4.101 4 0 13 QB ALA 363 1.549 11 1 22 H GLN 364 8.129 5 0 10 HA GLN 364 4.120 4 0 12 HB2 GLN 364 2.283 5 0 11 HB3 GLN 364 2.140 7 0 11 HG2 GLN 364 2.726 7 0 10 HG3 GLN 364 2.482 4 0 10 HE21 GLN 364 7.652 8 0 4 HE22 GLN 364 6.870 7 0 4 H LEU 365 8.628 11 0 13 HA LEU 365 3.917 7 0 11 HB2 LEU 365 1.946 10 0 17 HB3 LEU 365 1.349 11 0 17 HG LEU 365 0.976 10 1 12 QD1 LEU 365 0.752 20 2 33 QD2 LEU 365 0.598 22 2 33 H ARG 366 8.675 14 3 10 QB ARG 366 1.861 10 4 17 QG ARG 366 1.591 10 3 16 HD2 ARG 366 3.089 15 1 6 H GLU 367 7.387 13 2 12 HA GLU 367 4.212 15 0 7 QB GLU 367 2.121 18 0 9 HG2 GLU 367 2.374 7 0 9 HG3 GLU 367 2.254 7 0 9 H LEU 368 8.514 17 0 11 HA LEU 368 4.067 2 0 13 HB2 LEU 368 2.162 3 0 12 HB3 LEU 368 1.515 2 0 12 HG LEU 368 2.039 2 0 6 QD1 LEU 368 1.047 7 0 16 QD2 LEU 368 0.967 6 0 16 H CYS 369 8.588 4 0 9 HA CYS 369 3.116 4 0 3 HB2 CYS 369 2.601 9 0 10 HB3 CYS 369 2.508 11 0 10 H ARG 370 7.962 9 1 10 HA ARG 370 3.616 7 1 15 QB ARG 370 1.978 12 1 18 HG2 ARG 370 1.745 10 1 13 HG3 ARG 370 1.528 10 1 13 HD2 ARG 370 3.228 11 3 12 H GLN 371 8.308 13 1 8 HA GLN 371 3.978 6 0 6 QB GLN 371 2.140 3 0 7 HG2 GLN 371 2.706 5 0 6 HG3 GLN 371 2.449 9 0 6 HE21 GLN 371 7.863 4 0 7 HE22 GLN 371 6.725 4 0 7 H TRP 372 7.345 18 1 10 HA TRP 372 4.888 0 0 5 HB2 TRP 372 3.321 3 0 5 HB3 TRP 372 2.763 3 0 5 HD1 TRP 372 7.177 5 0 4 HE3 TRP 372 7.113 9 1 10 HE1 TRP 372 10.324 5 0 8 HZ3 TRP 372 7.099 6 2 19 HZ2 TRP 372 7.364 12 1 10 HH2 TRP 372 7.397 9 0 14 H LEU 373 7.992 10 0 12 HA LEU 373 3.235 10 0 13 HB2 LEU 373 1.257 10 5 17 HB3 LEU 373 0.972 31 2 17 QD1 LEU 373 0.281 20 9 42 QD2 LEU 373 -0.640 20 12 42 HA ARG 374 4.132 4 1 19 HB2 ARG 374 1.921 10 0 18 HB3 ARG 374 1.798 6 1 18 QG ARG 374 1.586 10 0 14 QD ARG 374 3.195 6 0 9 QB PRO 375 2.088 5 1 9 QG PRO 375 1.986 10 1 15 HD2 PRO 375 3.999 10 4 20 H GLU 376 9.829 15 3 11 HA GLU 376 4.193 5 0 3 QB GLU 376 1.990 5 0 6 HG2 GLU 376 2.387 4 1 9 HG3 GLU 376 2.284 7 1 9 H VAL 377 7.781 11 0 9 HA VAL 377 4.425 5 0 5 HB VAL 377 2.191 8 0 6 QG1 VAL 377 0.901 22 1 32 QG2 VAL 377 0.884 15 2 32 H ARG 378 8.027 9 0 9 HA ARG 378 4.631 2 0 6 HB2 ARG 378 1.703 2 0 13 HB3 ARG 378 1.528 1 0 13 HG2 ARG 378 1.769 3 0 9 HG3 ARG 378 1.479 4 0 9 HD2 ARG 378 3.063 7 0 7 HD3 ARG 378 2.772 3 0 7 H SER 379 8.542 7 0 9 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 7 HB3 SER 379 3.996 0 0 7 H LYS 380 9.093 4 0 13 HA LYS 380 3.790 8 0 9 HB2 LYS 380 1.873 8 0 9 HB3 LYS 380 1.498 7 0 9 HG2 LYS 380 1.622 0 0 8 HG3 LYS 380 1.168 5 0 8 QD LYS 380 1.742 5 0 7 HE2 LYS 380 3.081 3 0 6 HE3 LYS 380 2.984 3 0 6 H GLU 381 8.707 6 0 12 HA GLU 381 3.833 2 0 6 HB2 GLU 381 2.013 6 0 5 HB3 GLU 381 1.939 9 0 5 HG2 GLU 381 2.417 2 0 7 HG3 GLU 381 2.220 1 0 7 H GLN 382 7.849 5 0 11 HA GLN 382 3.952 6 0 7 QB GLN 382 1.998 2 0 6 QG GLN 382 2.445 4 0 7 H MET 383 8.241 10 0 7 HA MET 383 3.662 5 0 11 HB2 MET 383 2.220 8 0 14 HB3 MET 383 1.664 8 0 14 HG2 MET 383 2.595 8 0 8 HG3 MET 383 2.149 6 0 8 QE MET 383 1.774 20 0 20 H LEU 384 8.048 6 0 9 HA LEU 384 3.763 8 2 11 QB LEU 384 1.756 16 2 9 HG LEU 384 1.819 3 0 7 QD1 LEU 384 0.738 24 6 20 H GLU 385 7.872 7 0 7 HA GLU 385 4.073 5 0 7 QB GLU 385 2.122 4 0 9 HG2 GLU 385 2.390 4 0 7 HG3 GLU 385 2.259 1 0 7 H LEU 386 7.190 10 0 12 HA LEU 386 4.190 6 0 6 HB2 LEU 386 1.765 2 0 9 HB3 LEU 386 1.338 4 0 9 HG LEU 386 1.806 6 0 8 QD1 LEU 386 0.667 9 0 25 QD2 LEU 386 0.888 13 1 25 H LEU 387 7.569 12 0 10 HA LEU 387 4.495 5 0 15 HB2 LEU 387 2.327 10 1 13 HB3 LEU 387 1.690 5 0 13 QD1 LEU 387 0.738 17 6 31 QD2 LEU 387 0.999 17 7 31 H VAL 388 8.961 15 0 10 HA VAL 388 3.716 12 2 13 HB VAL 388 2.323 9 1 9 QG1 VAL 388 0.905 32 10 37 QG2 VAL 388 1.112 22 8 37 H LEU 389 8.509 15 2 12 HA LEU 389 3.935 10 1 13 HB2 LEU 389 2.266 6 0 10 HB3 LEU 389 1.333 7 0 10 HG LEU 389 1.732 5 0 5 QD1 LEU 389 0.814 13 0 24 QD2 LEU 389 0.736 13 1 24 H GLU 390 7.747 9 0 10 HA GLU 390 4.037 2 0 7 QB GLU 390 2.471 1 0 5 QG GLU 390 2.139 1 0 5 H GLN 391 7.918 10 0 7 HA GLN 391 3.969 2 0 5 QB GLN 391 1.685 4 0 13 HG2 GLN 391 1.838 9 1 15 HG3 GLN 391 1.279 7 1 15 HE21 GLN 391 6.673 5 0 16 HE22 GLN 391 6.443 3 0 16 H PHE 392 9.154 16 1 17 HA PHE 392 3.992 9 0 14 HB2 PHE 392 3.102 5 0 19 HB3 PHE 392 3.051 11 2 19 H LEU 393 8.134 10 0 8 HA LEU 393 3.752 6 0 9 HB2 LEU 393 1.930 0 0 7 HB3 LEU 393 1.369 0 0 7 HG LEU 393 1.996 1 0 7 QD1 LEU 393 0.933 3 0 16 QD2 LEU 393 0.796 11 0 16 H GLY 394 7.775 7 0 9 HA2 GLY 394 3.757 1 0 9 HA3 GLY 394 3.788 1 0 9 H ALA 395 7.614 7 0 9 HA ALA 395 4.497 1 0 9 QB ALA 395 1.612 31 1 21 H LEU 396 6.934 5 0 12 HA LEU 396 4.066 14 0 11 HB2 LEU 396 1.544 6 1 18 HB3 LEU 396 0.918 7 0 18 HG LEU 396 1.874 5 2 12 QD1 LEU 396 0.540 17 3 32 QD2 LEU 396 -0.073 21 9 32 HA PRO 397 4.765 3 0 5 HB2 PRO 397 2.582 6 0 13 HB3 PRO 397 2.034 2 0 13 HG2 PRO 397 2.284 8 0 12 HG3 PRO 397 2.099 6 0 12 HD2 PRO 397 3.818 9 0 17 HD3 PRO 397 3.236 11 0 17 HA PRO 398 4.161 1 0 7 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 2 0 7 HG3 PRO 398 2.101 4 0 7 HD2 PRO 398 3.897 0 0 12 HD3 PRO 398 3.835 1 0 12 H GLU 399 9.547 3 0 13 HA GLU 399 4.151 1 0 3 QB GLU 399 2.045 4 0 4 QG GLU 399 2.338 2 0 12 H ILE 400 7.361 5 0 11 HA ILE 400 4.010 1 0 7 HB ILE 400 1.815 4 0 14 QG2 ILE 400 0.898 11 0 19 HG12 ILE 400 1.577 5 0 18 HG13 ILE 400 1.165 7 0 18 QD1 ILE 400 0.878 16 2 19 H GLN 401 8.498 5 0 14 HA GLN 401 3.561 5 0 12 HB2 GLN 401 2.056 3 0 13 HB3 GLN 401 1.950 1 0 13 HG2 GLN 401 2.374 4 0 13 HG3 GLN 401 2.052 4 0 13 HE21 GLN 401 7.621 4 0 12 HE22 GLN 401 6.714 3 0 12 H ALA 402 8.082 0 0 7 HA ALA 402 4.132 0 0 3 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 0 0 8 HA ARG 403 4.182 0 0 6 HB2 ARG 403 1.995 0 0 12 HB3 ARG 403 1.916 0 0 12 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 2 0 10 HA VAL 404 3.797 2 0 11 HB VAL 404 1.965 3 0 8 QQG VAL 404 0.870 8 1 37 H GLN 405 8.577 1 0 7 HA GLN 405 3.973 1 0 10 QB GLN 405 2.094 0 0 8 QG GLN 405 2.400 1 0 4 HE21 GLN 405 7.257 1 0 10 HE22 GLN 405 6.696 0 0 10 H GLY 406 8.067 0 0 5 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 0 0 8 HA GLN 407 4.327 0 0 4 QB GLN 407 2.299 1 0 11 QG GLN 407 2.438 0 0 7 HE21 GLN 407 7.486 2 0 12 HE22 GLN 407 6.899 0 0 12 H ARG 408 8.017 1 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 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 1 0 4 HB2 PRO 409 1.990 3 0 17 HB3 PRO 409 1.886 0 0 17 HG2 PRO 409 2.105 1 0 13 HG3 PRO 409 1.749 1 0 13 HD2 PRO 409 3.661 1 0 15 HD3 PRO 409 3.599 1 0 15 H GLY 410 8.920 2 0 12 HA2 GLY 410 3.819 1 0 7 HA3 GLY 410 4.280 0 0 7 H SER 411 7.454 6 0 10 HA SER 411 5.020 2 0 9 HB2 SER 411 4.309 2 0 11 HB3 SER 411 3.993 2 0 11 HA PRO 412 3.979 11 1 11 HB2 PRO 412 2.097 12 3 21 HB3 PRO 412 1.908 8 2 21 HG2 PRO 412 2.536 13 0 17 HG3 PRO 412 1.822 11 0 17 HD2 PRO 412 4.133 5 0 20 HD3 PRO 412 3.806 8 0 20 H GLU 413 8.930 13 0 16 HA GLU 413 3.798 24 0 7 HB2 GLU 413 2.016 10 0 7 HB3 GLU 413 1.918 10 0 7 HG2 GLU 413 2.465 9 1 13 HG3 GLU 413 2.224 8 0 13 H GLU 414 7.829 6 0 10 HA GLU 414 4.087 7 0 3 QB GLU 414 2.113 4 0 5 HG2 GLU 414 2.390 2 0 10 HG3 GLU 414 2.270 4 0 10 H ALA 415 7.947 10 0 10 HA ALA 415 3.936 10 0 12 QB ALA 415 1.405 20 4 25 H ALA 416 8.507 18 3 10 H ALA 417 7.760 10 1 5 HA ALA 417 4.241 11 0 2 QB ALA 417 1.522 9 0 6 H LEU 418 7.833 4 0 9 HA LEU 418 4.192 1 0 6 HB2 LEU 418 2.120 1 0 16 HB3 LEU 418 1.466 2 0 16 HG LEU 418 1.934 1 0 9 QD1 LEU 418 0.930 6 0 20 QD2 LEU 418 0.913 6 0 20 H VAL 419 7.903 8 1 10 HA VAL 419 3.487 2 0 10 HB VAL 419 2.270 4 1 12 QG1 VAL 419 1.094 13 5 29 QG2 VAL 419 0.982 16 6 29 H ASP 420 8.391 4 0 8 HA ASP 420 4.562 1 0 8 HB2 ASP 420 2.804 3 0 4 HB3 ASP 420 2.719 4 0 4 H GLY 421 7.966 4 0 6 QA GLY 421 3.976 3 0 2 H LEU 422 7.645 1 0 9 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 0 0 9 HB3 LEU 422 1.569 1 0 9 HG LEU 422 1.934 3 0 7 QD1 LEU 422 0.867 2 0 23 QD2 LEU 422 0.866 2 0 23 H ARG 423 7.804 2 0 7 HA ARG 423 4.326 2 0 6 QB ARG 423 1.973 2 0 8 HG2 ARG 423 1.822 6 0 5 HG3 ARG 423 1.753 7 0 5 QD ARG 423 3.322 9 1 7 H ARG 424 8.002 0 0 7 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 4 QD ARG 424 3.221 1 0 3 H GLU 425 8.249 1 0 6 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 3 0 6 HB3 GLU 425 1.935 3 0 6 QG GLU 425 2.304 5 0 6 HA PRO 426 4.437 3 0 3 HB2 PRO 426 2.312 2 0 6 HB3 PRO 426 1.981 1 0 6 QG PRO 426 2.067 1 0 5 HD2 PRO 426 3.822 1 0 8 HD3 PRO 426 3.732 0 0 8 H GLY 427 8.491 0 0 6 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 : 5367 with assignment : 4605 without assignment : 762 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4013 with unique assignment : 3355 with short-range assignment |i-j|<=1: 2777 with medium-range assignment 1<|i-j|<5 : 596 with long-range assignment |i-j|>=5: 640 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 526 with compatible reference assignment : 640 with incompatible reference assignment : 3 with additional reference assignment : 5 with additional assignment : 3370